data_Coesite-V_56.73GPa _publ_requested_journal 'Nature (London)' _publ_contact_author_name 'Elena Bykova' _publ_contact_author_address ;P02.2 Extreme Conditions Beamline, Deutsches Elektronen-Synchrotron Notkestra\&se 85, Hamburg, D-22607 Germany ; _publ_contact_author_email elena.bykova@desy.de _publ_contact_author_phone 49(0)4089985674 loop_ _publ_author_name _publ_author_address 'Bykova, E.' ;P02.2 Extreme Conditions Beamline, Deutsches Elektronen-Synchrotron Notkestra\&se 85, Hamburg, D-22607 Germany ; '\ 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.18t (release 05-06-2012 CrysAlis171 .NET) (compiled Jun 5 2012,17:40:27) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.18t (release 05-06-2012 CrysAlis171 .NET) (compiled Jun 5 2012,17:40:27) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.18t (release 05-06-2012 CrysAlis171 .NET) (compiled Jun 5 2012,17:40:27) ; _computing_structure_solution 'SHELXS-2013/1 (Sheldrick, 2013)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1320P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment . _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 672 _refine_ls_number_parameters 97 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0892 _refine_ls_R_factor_gt 0.0728 _refine_ls_wR_factor_ref 0.2020 _refine_ls_wR_factor_gt 0.1822 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Si1 Si 0.3365(5) 0.6559(8) 0.4581(6) 0.0193(6) Uiso 1 1 d . . . . . O1 O 0.3597(12) 0.865(2) 0.5358(15) 0.0205(14) Uiso 1 1 d . . . . . Si2 Si 0.1973(5) 0.5159(8) 0.9821(6) 0.0197(6) Uiso 1 1 d . . . . . O2 O 0.4662(12) 0.7976(19) 0.2581(14) 0.0187(13) Uiso 1 1 d . . . . . Si3 Si 0.1089(5) 0.3381(8) 0.6855(6) 0.0197(6) Uiso 1 1 d . . . . . O3 O 0.1487(11) 0.6777(18) 0.3141(14) 0.0176(12) Uiso 1 1 d . . . . . Si4 Si 0.4915(5) 0.3111(8) 0.2781(6) 0.0197(6) Uiso 1 1 d . . . . . O4 O 0.1438(12) 0.578(2) 0.6027(15) 0.0215(14) Uiso 1 1 d . . . . . Si5 Si 0.3497(5) 0.1102(7) 0.9148(5) 0.0183(6) Uiso 1 1 d . . . . . O5 O 0.4721(12) 0.452(2) 0.3980(16) 0.0201(14) Uiso 1 1 d . . . . . Si6 Si 0.1962(5) 0.0677(8) 0.4659(6) 0.0198(6) Uiso 1 1 d . . . . . O6 O 0.0963(12) 0.741(2) 0.0355(14) 0.0204(14) Uiso 1 1 d . . . . . Si7 Si 0.0339(4) 0.8628(7) 0.8335(5) 0.0192(6) Uiso 1 1 d . . . . . O7 O 0.3843(11) 0.5141(19) 0.1218(14) 0.0190(13) Uiso 1 1 d . . . . . Si8 Si 0.2911(4) 0.7684(8) 0.1401(6) 0.0187(6) Uiso 1 1 d . . . . . O8 O 0.0472(11) 0.3807(18) 0.1354(14) 0.0180(13) Uiso 1 1 d . . . . . O9 O 0.1930(11) 0.0274(19) 0.0992(14) 0.0189(13) Uiso 1 1 d . . . . . O10 O 0.3381(12) 0.152(2) 0.2944(15) 0.0203(13) Uiso 1 1 d . . . . . O11 O 0.2073(12) 0.264(2) 0.5352(17) 0.0226(15) Uiso 1 1 d . . . . . O12 O 0.1670(12) 0.074(2) 0.8030(14) 0.0194(13) Uiso 1 1 d . . . . . O13 O 0.2460(11) 0.3524(19) 0.8637(14) 0.0177(13) Uiso 1 1 d . . . . . O14 O 0.2825(11) 0.7095(19) 0.8151(15) 0.0188(13) Uiso 1 1 d . . . . . O15 O 0.0016(11) 0.9501(19) 0.6301(14) 0.0184(13) Uiso 1 1 d . . . . . O16 O 0.4621(11) 0.8572(19) 0.9721(15) 0.0177(13) Uiso 1 1 d . . . . . _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Si1 O4 1.662(8) . ? Si1 O5 1.704(18) . ? Si1 O5 1.734(11) 2_666 ? Si1 O3 1.753(14) . ? Si1 O1 1.76(2) . ? Si1 O2 1.844(8) . ? Si1 Si8 2.582(7) . ? Si1 Si4 2.655(9) 2_666 ? Si1 Si1 2.730(5) 2_666 ? Si1 Si6 2.820(8) 1_565 ? O1 Si6 1.594(8) 1_565 ? O1 Si4 1.905(8) 2_666 ? Si2 O8 1.645(7) 1_556 ? Si2 O13 1.68(2) . ? Si2 O14 1.708(7) . ? Si2 O6 1.737(17) 1_556 ? Si2 O7 1.758(15) 1_556 ? Si2 O8 1.871(9) 2_566 ? Si2 Si7 2.439(4) . ? Si2 Si2 2.547(7) 2_567 ? Si2 Si8 2.623(10) 1_556 ? O2 Si8 1.640(16) . ? O2 Si5 1.788(8) 2_666 ? Si3 O11 1.539(18) . ? Si3 O4 1.602(13) . ? Si3 O3 1.669(10) 2_566 ? Si3 O12 1.765(9) . ? Si3 O13 1.846(17) . ? Si3 Si5 2.568(4) . ? O3 Si8 1.639(8) . ? O3 Si3 1.669(10) 2_566 ? Si4 O10 1.529(16) . ? Si4 O5 1.57(2) . ? Si4 O14 1.581(9) 2_666 ? Si4 O7 1.705(6) . ? Si4 O1 1.905(8) 2_666 ? Si4 Si1 2.655(9) 2_666 ? Si4 Si6 2.737(5) . ? Si5 O13 1.621(11) . ? Si5 O12 1.661(16) . ? Si5 O16 1.687(17) 2_667 ? Si5 O16 1.702(11) 1_545 ? Si5 O9 1.742(9) 1_556 ? Si5 O2 1.788(8) 2_666 ? Si5 Si8 2.505(6) 2_666 ? Si5 Si5 2.535(5) 2_657 ? Si5 Si8 2.556(4) 1_546 ? O5 Si1 1.734(11) 2_666 ? Si6 O1 1.594(8) 1_545 ? Si6 O15 1.608(15) 2_566 ? Si6 O10 1.615(9) . ? Si6 O11 1.62(2) . ? Si6 O15 1.832(7) 1_545 ? Si6 Si6 2.745(8) 2_556 ? Si6 Si1 2.820(8) 1_545 ? O6 Si8 1.660(16) . ? O6 Si7 1.708(11) 1_554 ? O6 Si2 1.737(17) 1_554 ? Si7 O15 1.655(12) . ? Si7 O9 1.659(10) 2_566 ? Si7 O6 1.708(11) 1_556 ? Si7 O12 1.712(16) 1_565 ? Si7 O8 1.736(16) 2_566 ? Si7 O14 1.788(9) . ? O7 Si2 1.758(15) 1_554 ? O7 Si8 1.784(15) . ? Si8 O16 1.705(8) 1_554 ? Si8 O9 1.716(13) 1_565 ? Si8 Si5 2.505(6) 2_666 ? Si8 Si5 2.556(4) 1_564 ? Si8 Si2 2.623(10) 1_554 ? O8 Si2 1.645(7) 1_554 ? O8 Si7 1.736(16) 2_566 ? O8 Si2 1.871(9) 2_566 ? O9 Si7 1.659(10) 2_566 ? O9 Si8 1.716(13) 1_545 ? O9 Si5 1.742(9) 1_554 ? O12 Si7 1.712(16) 1_545 ? O14 Si4 1.581(8) 2_666 ? O15 Si6 1.608(15) 2_566 ? O15 Si6 1.832(7) 1_565 ? O16 Si5 1.687(17) 2_667 ? O16 Si5 1.702(11) 1_565 ? O16 Si8 1.705(8) 1_556 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O4 Si1 O5 111.3(7) . . ? O4 Si1 O5 91.7(5) . 2_666 ? O5 Si1 O5 74.9(11) . 2_666 ? O4 Si1 O3 85.0(6) . . ? O5 Si1 O3 88.9(8) . . ? O5 Si1 O3 161.0(9) 2_666 . ? O4 Si1 O1 90.9(8) . . ? O5 Si1 O1 144.8(6) . . ? O5 Si1 O1 77.6(8) 2_666 . ? O3 Si1 O1 121.0(6) . . ? O4 Si1 O2 159.1(4) . . ? O5 Si1 O2 79.8(6) . . ? O5 Si1 O2 108.6(4) 2_666 . ? O3 Si1 O2 77.4(5) . . ? O1 Si1 O2 88.6(7) . . ? O4 Si1 Si8 123.8(6) . . ? O5 Si1 Si8 77.2(4) . . ? O5 Si1 Si8 141.1(4) 2_666 . ? O3 Si1 Si8 38.8(3) . . ? O1 Si1 Si8 113.4(3) . . ? O2 Si1 Si8 39.2(5) . . ? O4 Si1 Si4 81.2(7) . 2_666 ? O5 Si1 Si4 109.1(5) . 2_666 ? O5 Si1 Si4 34.3(7) 2_666 2_666 ? O3 Si1 Si4 160.4(5) . 2_666 ? O1 Si1 Si4 45.8(3) . 2_666 ? O2 Si1 Si4 112.7(6) . 2_666 ? Si8 Si1 Si4 151.0(2) . 2_666 ? O4 Si1 Si1 104.2(3) . 2_666 ? O5 Si1 Si1 37.8(5) . 2_666 ? O5 Si1 Si1 37.0(6) 2_666 2_666 ? O3 Si1 Si1 126.0(7) . 2_666 ? O1 Si1 Si1 112.0(5) . 2_666 ? O2 Si1 Si1 95.2(3) . 2_666 ? Si8 Si1 Si1 110.9(3) . 2_666 ? Si4 Si1 Si1 71.3(3) 2_666 2_666 ? O4 Si1 Si6 87.7(6) . 1_565 ? O5 Si1 Si6 160.7(3) . 1_565 ? O5 Si1 Si6 108.6(8) 2_666 1_565 ? O3 Si1 Si6 90.0(5) . 1_565 ? O1 Si1 Si6 31.0(3) . 1_565 ? O2 Si1 Si6 81.2(5) . 1_565 ? Si8 Si1 Si6 89.97(18) . 1_565 ? Si4 Si1 Si6 75.6(2) 2_666 1_565 ? Si1 Si1 Si6 142.3(4) 2_666 1_565 ? Si6 O1 Si1 114.3(9) 1_565 . ? Si6 O1 Si4 147.1(12) 1_565 2_666 ? Si1 O1 Si4 92.8(5) . 2_666 ? O8 Si2 O13 99.8(8) 1_556 . ? O8 Si2 O14 162.1(4) 1_556 . ? O13 Si2 O14 88.8(7) . . ? O8 Si2 O6 89.7(6) 1_556 1_556 ? O13 Si2 O6 157.5(5) . 1_556 ? O14 Si2 O6 77.0(6) . 1_556 ? O8 Si2 O7 91.5(6) 1_556 1_556 ? O13 Si2 O7 119.4(5) . 1_556 ? O14 Si2 O7 98.0(6) . 1_556 ? O6 Si2 O7 80.3(7) 1_556 1_556 ? O8 Si2 O8 87.4(4) 1_556 2_566 ? O13 Si2 O8 85.4(7) . 2_566 ? O14 Si2 O8 77.5(4) . 2_566 ? O6 Si2 O8 74.7(7) 1_556 2_566 ? O7 Si2 O8 154.9(8) 1_556 2_566 ? O8 Si2 Si7 115.0(3) 1_556 . ? O13 Si2 Si7 113.5(3) . . ? O14 Si2 Si7 47.1(3) . . ? O6 Si2 Si7 44.4(4) 1_556 . ? O7 Si2 Si7 114.5(5) 1_556 . ? O8 Si2 Si7 45.2(5) 2_566 . ? O8 Si2 Si2 47.2(3) 1_556 2_567 ? O13 Si2 Si2 92.9(6) . 2_567 ? O14 Si2 Si2 117.1(3) . 2_567 ? O6 Si2 Si2 78.6(4) 1_556 2_567 ? O7 Si2 Si2 133.0(5) 1_556 2_567 ? O8 Si2 Si2 40.2(2) 2_566 2_567 ? Si7 Si2 Si2 75.80(14) . 2_567 ? O8 Si2 Si8 96.7(7) 1_556 1_556 ? O13 Si2 Si8 156.1(4) . 1_556 ? O14 Si2 Si8 80.5(7) . 1_556 ? O6 Si2 Si8 38.4(4) 1_556 1_556 ? O7 Si2 Si8 42.6(5) 1_556 1_556 ? O8 Si2 Si8 112.6(6) 2_566 1_556 ? Si7 Si2 Si8 74.2(2) . 1_556 ? Si2 Si2 Si8 111.0(4) 2_567 1_556 ? Si8 O2 Si5 93.8(7) . 2_666 ? Si8 O2 Si1 95.5(6) . . ? Si5 O2 Si1 165.2(4) 2_666 . ? O11 Si3 O4 95.9(7) . . ? O11 Si3 O3 104.0(9) . 2_566 ? O4 Si3 O3 107.3(5) . 2_566 ? O11 Si3 O12 84.9(6) . . ? O4 Si3 O12 157.8(7) . . ? O3 Si3 O12 93.9(5) 2_566 . ? O11 Si3 O13 127.3(5) . . ? O4 Si3 O13 85.9(7) . . ? O3 Si3 O13 125.7(6) 2_566 . ? O12 Si3 O13 76.2(7) . . ? O11 Si3 Si5 100.5(3) . . ? O4 Si3 Si5 118.8(6) . . ? O3 Si3 Si5 124.4(2) 2_566 . ? O12 Si3 Si5 39.9(6) . . ? O13 Si3 Si5 38.9(4) . . ? Si8 O3 Si3 121.7(7) . 2_566 ? Si8 O3 Si1 99.1(5) . . ? Si3 O3 Si1 138.6(7) 2_566 . ? O10 Si4 O5 122.2(7) . . ? O10 Si4 O14 120.7(10) . 2_666 ? O5 Si4 O14 113.9(9) . 2_666 ? O10 Si4 O7 100.3(6) . . ? O5 Si4 O7 91.4(7) . . ? O14 Si4 O7 95.6(4) 2_666 . ? O10 Si4 O1 92.3(5) . 2_666 ? O5 Si4 O1 77.6(6) . 2_666 ? O14 Si4 O1 81.9(4) 2_666 2_666 ? O7 Si4 O1 166.5(9) . 2_666 ? O10 Si4 Si1 122.0(5) . 2_666 ? O5 Si4 Si1 38.7(3) . 2_666 ? O14 Si4 Si1 90.7(6) 2_666 2_666 ? O7 Si4 Si1 125.6(7) . 2_666 ? O1 Si4 Si1 41.5(6) 2_666 2_666 ? O10 Si4 Si6 30.4(6) . . ? O5 Si4 Si6 93.2(4) . . ? O14 Si4 Si6 140.4(6) 2_666 . ? O7 Si4 Si6 112.6(3) . . ? O1 Si4 Si6 76.3(3) 2_666 . ? Si1 Si4 Si6 94.2(2) 2_666 . ? Si3 O4 Si1 123.2(9) . . ? O13 Si5 O12 85.5(7) . . ? O13 Si5 O16 95.4(8) . 2_667 ? O12 Si5 O16 179.0(7) . 2_667 ? O13 Si5 O16 178.6(9) . 1_545 ? O12 Si5 O16 95.9(8) . 1_545 ? O16 Si5 O16 83.2(9) 2_667 1_545 ? O13 Si5 O9 96.6(6) . 1_556 ? O12 Si5 O9 91.2(6) . 1_556 ? O16 Si5 O9 89.1(6) 2_667 1_556 ? O16 Si5 O9 83.1(5) 1_545 1_556 ? O13 Si5 O2 83.5(5) . 2_666 ? O12 Si5 O2 96.3(6) . 2_666 ? O16 Si5 O2 83.5(6) 2_667 2_666 ? O16 Si5 O2 96.7(5) 1_545 2_666 ? O9 Si5 O2 172.6(8) 1_556 2_666 ? O13 Si5 Si8 88.9(4) . 2_666 ? O12 Si5 Si8 137.1(4) . 2_666 ? O16 Si5 Si8 42.7(3) 2_667 2_666 ? O16 Si5 Si8 90.3(4) 1_545 2_666 ? O9 Si5 Si8 131.8(6) 1_556 2_666 ? O2 Si5 Si8 40.8(5) 2_666 2_666 ? O13 Si5 Si5 137.2(8) . 2_657 ? O12 Si5 Si5 137.2(6) . 2_657 ? O16 Si5 Si5 41.8(4) 2_667 2_657 ? O16 Si5 Si5 41.4(6) 1_545 2_657 ? O9 Si5 Si5 84.8(3) 1_556 2_657 ? O2 Si5 Si5 90.2(3) 2_666 2_657 ? Si8 Si5 Si5 60.93(16) 2_666 2_657 ? O13 Si5 Si8 138.3(4) . 1_546 ? O12 Si5 Si8 90.6(3) . 1_546 ? O16 Si5 Si8 88.9(3) 2_667 1_546 ? O16 Si5 Si8 41.5(3) 1_545 1_546 ? O9 Si5 Si8 42.0(4) 1_556 1_546 ? O2 Si5 Si8 138.1(4) 2_666 1_546 ? Si8 Si5 Si8 119.89(13) 2_666 1_546 ? Si5 Si5 Si8 58.96(14) 2_657 1_546 ? O13 Si5 Si3 45.7(6) . . ? O12 Si5 Si3 43.0(4) . . ? O16 Si5 Si3 137.7(4) 2_667 . ? O16 Si5 Si3 135.7(7) 1_545 . ? O9 Si5 Si3 108.2(3) 1_556 . ? O2 Si5 Si3 77.1(3) 2_666 . ? Si8 Si5 Si3 109.43(14) 2_666 . ? Si5 Si5 Si3 166.8(3) 2_657 . ? Si8 Si5 Si3 129.8(2) 1_546 . ? Si4 O5 Si1 147.7(7) . . ? Si4 O5 Si1 107.0(7) . 2_666 ? Si1 O5 Si1 105.1(11) . 2_666 ? O1 Si6 O15 119.3(10) 1_545 2_566 ? O1 Si6 O10 93.8(5) 1_545 . ? O15 Si6 O10 93.3(7) 2_566 . ? O1 Si6 O11 116.6(9) 1_545 . ? O15 Si6 O11 122.4(6) 2_566 . ? O10 Si6 O11 96.0(7) . . ? O1 Si6 O15 88.4(4) 1_545 1_545 ? O15 Si6 O15 74.3(6) 2_566 1_545 ? O10 Si6 O15 166.8(10) . 1_545 ? O11 Si6 O15 94.7(7) . 1_545 ? O1 Si6 Si4 95.8(3) 1_545 . ? O15 Si6 Si4 116.3(3) 2_566 . ? O10 Si6 Si4 28.6(7) . . ? O11 Si6 Si4 69.5(3) . . ? O15 Si6 Si4 164.0(7) 1_545 . ? O1 Si6 Si6 105.5(5) 1_545 2_556 ? O15 Si6 Si6 40.0(3) 2_566 2_556 ? O10 Si6 Si6 133.1(7) . 2_556 ? O11 Si6 Si6 111.7(4) . 2_556 ? O15 Si6 Si6 34.3(4) 1_545 2_556 ? Si4 Si6 Si6 154.3(2) . 2_556 ? O1 Si6 Si1 34.7(8) 1_545 1_545 ? O15 Si6 Si1 85.4(6) 2_566 1_545 ? O10 Si6 Si1 88.8(6) . 1_545 ? O11 Si6 Si1 151.2(4) . 1_545 ? O15 Si6 Si1 85.5(5) 1_545 1_545 ? Si4 Si6 Si1 106.59(19) . 1_545 ? Si6 Si6 Si1 84.3(3) 2_556 1_545 ? Si8 O6 Si7 130.3(6) . 1_554 ? Si8 O6 Si2 101.1(4) . 1_554 ? Si7 O6 Si2 90.2(9) 1_554 1_554 ? O15 Si7 O9 98.6(5) . 2_566 ? O15 Si7 O6 170.6(7) . 1_556 ? O9 Si7 O6 90.1(5) 2_566 1_556 ? O15 Si7 O12 85.8(7) . 1_565 ? O9 Si7 O12 95.1(7) 2_566 1_565 ? O6 Si7 O12 96.9(8) 1_556 1_565 ? O15 Si7 O8 96.5(8) . 2_566 ? O9 Si7 O8 96.4(6) 2_566 2_566 ? O6 Si7 O8 79.0(7) 1_556 2_566 ? O12 Si7 O8 167.7(4) 1_565 2_566 ? O15 Si7 O14 95.5(6) . . ? O9 Si7 O14 165.7(5) 2_566 . ? O6 Si7 O14 75.7(5) 1_556 . ? O12 Si7 O14 88.7(6) 1_565 . ? O8 Si7 O14 79.1(6) 2_566 . ? O15 Si7 Si2 125.7(6) . . ? O9 Si7 Si2 122.9(3) 2_566 . ? O6 Si7 Si2 45.4(6) 1_556 . ? O12 Si7 Si2 119.5(3) 1_565 . ? O8 Si7 Si2 49.8(3) 2_566 . ? O14 Si7 Si2 44.4(2) . . ? Si4 O7 Si2 129.2(9) . 1_554 ? Si4 O7 Si8 124.7(10) . . ? Si2 O7 Si8 95.5(3) 1_554 . ? O3 Si8 O2 86.6(6) . . ? O3 Si8 O6 88.4(6) . . ? O2 Si8 O6 174.4(6) . . ? O3 Si8 O16 173.8(6) . 1_554 ? O2 Si8 O16 87.5(6) . 1_554 ? O6 Si8 O16 97.5(7) . 1_554 ? O3 Si8 O9 98.3(6) . 1_565 ? O2 Si8 O9 90.6(7) . 1_565 ? O6 Si8 O9 87.6(7) . 1_565 ? O16 Si8 O9 83.8(5) 1_554 1_565 ? O3 Si8 O7 93.2(6) . . ? O2 Si8 O7 101.2(6) . . ? O6 Si8 O7 81.6(7) . . ? O16 Si8 O7 85.9(6) 1_554 . ? O9 Si8 O7 164.0(7) 1_565 . ? O3 Si8 Si5 132.0(6) . 2_666 ? O2 Si8 Si5 45.4(3) . 2_666 ? O6 Si8 Si5 139.6(4) . 2_666 ? O16 Si8 Si5 42.1(5) 1_554 2_666 ? O9 Si8 Si5 86.2(4) 1_565 2_666 ? O7 Si8 Si5 94.3(3) . 2_666 ? O3 Si8 Si5 141.1(5) . 1_564 ? O2 Si8 Si5 92.9(3) . 1_564 ? O6 Si8 Si5 89.4(3) . 1_564 ? O16 Si8 Si5 41.4(4) 1_554 1_564 ? O9 Si8 Si5 42.7(3) 1_565 1_564 ? O7 Si8 Si5 124.8(3) . 1_564 ? Si5 Si8 Si5 60.11(13) 2_666 1_564 ? O3 Si8 Si1 42.1(5) . . ? O2 Si8 Si1 45.3(3) . . ? O6 Si8 Si1 130.1(3) . . ? O16 Si8 Si1 131.8(5) 1_554 . ? O9 Si8 Si1 102.8(6) 1_565 . ? O7 Si8 Si1 93.2(4) . . ? Si5 Si8 Si1 90.1(2) 2_666 . ? Si5 Si8 Si1 130.7(4) 1_564 . ? O3 Si8 Si2 97.2(7) . 1_554 ? O2 Si8 Si2 142.8(5) . 1_554 ? O6 Si8 Si2 40.5(5) . 1_554 ? O16 Si8 Si2 86.3(7) 1_554 1_554 ? O9 Si8 Si2 124.9(6) 1_565 1_554 ? O7 Si8 Si2 41.8(4) . 1_554 ? Si5 Si8 Si2 119.1(3) 2_666 1_554 ? Si5 Si8 Si2 106.0(2) 1_564 1_554 ? Si1 Si8 Si2 123.2(2) . 1_554 ? Si2 O8 Si7 130.0(11) 1_554 2_566 ? Si2 O8 Si2 92.6(4) 1_554 2_566 ? Si7 O8 Si2 85.0(7) 2_566 2_566 ? Si7 O9 Si8 129.7(5) 2_566 1_545 ? Si7 O9 Si5 130.7(4) 2_566 1_554 ? Si8 O9 Si5 95.3(7) 1_545 1_554 ? Si4 O10 Si6 121.0(13) . . ? Si3 O11 Si6 136.6(6) . . ? Si5 O12 Si7 129.7(4) . 1_545 ? Si5 O12 Si3 97.1(9) . . ? Si7 O12 Si3 131.2(7) 1_545 . ? Si5 O13 Si2 128.9(7) . . ? Si5 O13 Si3 95.4(9) . . ? Si2 O13 Si3 131.0(4) . . ? Si4 O14 Si2 122.8(5) 2_666 . ? Si4 O14 Si7 148.8(5) 2_666 . ? Si2 O14 Si7 88.4(4) . . ? Si6 O15 Si7 127.6(5) 2_566 . ? Si6 O15 Si6 105.7(6) 2_566 1_565 ? Si7 O15 Si6 126.5(8) . 1_565 ? Si5 O16 Si5 96.8(9) 2_667 1_565 ? Si5 O16 Si8 95.2(7) 2_667 1_556 ? Si5 O16 Si8 97.2(6) 1_565 1_556 ? _refine_diff_density_max 0.644 _refine_diff_density_min -0.631 _refine_diff_density_rms 0.190 _shelx_res_file ; C:\XCALIB~2\HASYLA~3\Coesite\P3_s0\struct\tmp\sol\dom1.res created by SHELXL-2014/7 TITL dom1 in P-1 CELL 0.28965 6.4034 6.7676 8.3995 72.402 84.023 81.636 ZERR 16.0000 0.0018 0.0022 0.0029 0.030 0.026 0.026 LATT 1 SFAC O SI DISP Si 0.00816 0.01070 28.03 DISP O -0.00101 0.00082 6.64 UNIT 32 16 MERG 2 FMAP 2 GRID PLAN 20 TEMP 23 SIZE 0.02 0.02 0.005 EQIV $1 1-X,1-Y,1-Z EQIV $2 -X,1-Y,2-Z EQIV $3 -X,1-Y,1-Z EQIV $4 X,Y-1,Z OMIT 0 -2 10 OMIT -2 -3 4 OMIT -4 4 0 OMIT -5 7 1 OMIT -4 -6 4 L.S. 10 ACTA 21 WGHT 0.132000 FVAR 2.15790 SI1 2 0.336537 0.655862 0.458126 11.00000 0.01935 O1 1 0.359700 0.865398 0.535786 11.00000 0.02051 SI2 2 0.197341 0.515900 0.982101 11.00000 0.01971 O2 1 0.466173 0.797588 0.258085 11.00000 0.01870 SI3 2 0.108934 0.338095 0.685473 11.00000 0.01974 O3 1 0.148743 0.677744 0.314142 11.00000 0.01758 SI4 2 0.491489 0.311114 0.278127 11.00000 0.01973 O4 1 0.143808 0.578395 0.602673 11.00000 0.02151 SI5 2 0.349731 0.110240 0.914780 11.00000 0.01835 O5 1 0.472108 0.451531 0.398008 11.00000 0.02009 SI6 2 0.196188 0.067733 0.465940 11.00000 0.01977 O6 1 0.096285 0.741434 0.035487 11.00000 0.02041 SI7 2 0.033933 0.862800 0.833499 11.00000 0.01922 O7 1 0.384342 0.514148 0.121776 11.00000 0.01905 SI8 2 0.291117 0.768439 0.140113 11.00000 0.01874 O8 1 0.047179 0.380723 0.135350 11.00000 0.01796 O9 1 0.193029 0.027379 0.099172 11.00000 0.01886 O10 1 0.338130 0.151800 0.294368 11.00000 0.02026 O11 1 0.207344 0.263927 0.535204 11.00000 0.02263 O12 1 0.167045 0.074385 0.802960 11.00000 0.01944 O13 1 0.245999 0.352433 0.863701 11.00000 0.01775 O14 1 0.282458 0.709477 0.815081 11.00000 0.01879 O15 1 0.001588 0.950104 0.630101 11.00000 0.01837 O16 1 0.462052 0.857162 0.972076 11.00000 0.01774 HKLF 4 REM dom1 in P-1 REM R1 = 0.0728 for 525 Fo > 4sig(Fo) and 0.0892 for all 672 data REM 97 parameters refined using 0 restraints END WGHT 0.1320 0.0000 REM Highest difference peak 0.644, deepest hole -0.631, 1-sigma level 0.190 Q1 1 0.1032 0.7101 0.3079 11.00000 0.05 0.64 Q2 1 0.2277 0.5381 1.0208 11.00000 0.05 0.63 Q3 1 0.2684 0.6832 0.7352 11.00000 0.05 0.62 Q4 1 0.0875 0.2159 0.7572 11.00000 0.05 0.61 Q5 1 0.2579 0.7238 0.0817 11.00000 0.05 0.61 Q6 1 0.4461 0.3190 0.4399 11.00000 0.05 0.60 Q7 1 0.2922 0.3533 0.6383 11.00000 0.05 0.58 Q8 1 0.5000 0.5000 0.5000 10.50000 0.05 0.57 Q9 1 0.0685 0.1378 0.7218 11.00000 0.05 0.56 Q10 1 0.4074 0.8792 0.5849 11.00000 0.05 0.56 Q11 1 0.1850 0.4321 0.6266 11.00000 0.05 0.56 Q12 1 0.4788 0.4737 0.4805 11.00000 0.05 0.56 Q13 1 0.3006 0.6401 0.3979 11.00000 0.05 0.53 Q14 1 0.3802 0.4783 0.0760 11.00000 0.05 0.52 Q15 1 0.0563 0.4751 0.2059 11.00000 0.05 0.52 Q16 1 0.1957 0.8342 0.1245 11.00000 0.05 0.51 Q17 1 0.1085 0.5562 0.5691 11.00000 0.05 0.51 Q18 1 0.6215 0.6955 0.9692 11.00000 0.05 0.49 Q19 1 0.2843 0.5074 0.6834 11.00000 0.05 0.49 Q20 1 0.5276 0.9576 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3289.52 154.549 1 -2 1 0 3445.09 130.816 1 -2 1 -1 857.510 81.2838 1 2 -1 1 801.052 70.4896 1 2 -1 2 11597.4 324.790 1 -2 1 -2 12202.1 346.956 1 2 -1 3 11099.9 354.500 1 2 -1 4 40.7324 25.4937 1 2 -1 5 1359.55 144.468 1 2 -1 6 2459.73 206.700 1 -2 -1 6 2003.91 141.567 1 -2 -1 5 7125.06 240.300 1 -2 -1 4 113.608 27.8338 1 -2 -1 3 105850. 680.678 1 -2 -2 10 216.666 63.8911 1 -2 -2 9 55.4806 35.2477 1 -2 -2 8 783.278 106.614 1 -2 -2 7 190.944 50.3493 1 -2 -2 6 338.452 65.8061 1 -2 -2 5 6476.09 228.777 1 2 2 -4 15676.8 406.631 1 -2 -2 4 16293.1 347.819 1 -2 -2 3 3686.30 177.315 1 2 2 -3 3759.63 167.372 1 2 2 -2-33.9505 12.8848 1 -2 -3 9 252.417 61.7215 1 -2 -3 8 3217.62 209.101 1 -2 -3 7 96.5789 38.8892 1 -2 -3 6 1237.87 123.680 1 2 3 -5 4048.41 245.453 1 -2 -3 5 4027.67 200.715 1 -2 -3 4 11761.3 422.624 1 2 3 -4 10990.7 370.932 1 2 3 -3 5059.62 206.059 1 2 3 -2 1441.67 130.635 1 -2 -4 8 477.361 88.1261 1 2 4 -7 344.763 99.8899 1 -2 -4 7 383.920 73.2526 1 -2 -4 6 3250.85 258.094 1 2 4 -6 8033.30 394.815 1 2 4 -5 67.7087 39.0121 1 -2 -4 5 155.737 66.2765 1 2 4 -4 291.958 60.4364 1 2 4 -3 1381.88 115.744 1 2 4 -2 8553.10 347.495 1 2 5 -7 493.131 115.557 1 -2 -5 7 423.044 116.627 1 2 5 -6 424.716 100.154 1 -2 -5 6 489.619 118.653 1 2 5 -5 7.29609 22.3271 1 2 5 -4 1752.74 160.793 1 2 5 -3 72.1163 36.9936 1 2 6 -6 978.889 164.799 1 2 6 -5 1689.49 175.374 1 2 6 -4 312.387 73.5752 1 2 6 -3 515.807 110.118 1 2 7 -5 989.716 146.522 1 2 7 -4 503.010 97.8154 1 2 7 -3 570.727 128.050 1 2 8 -3 754.865 157.839 1 2 8 -2 394.798 115.516 1 -3 8 0 461.683 144.884 1 -3 8 -1 9.47891 41.8395 1 -3 7 0 213.029 95.7754 1 -3 7 -1 45.3958 51.5080 1 -3 7 -2 256.542 82.8657 1 -3 7 -3 403.380 110.450 1 -3 6 0 23.5308 42.8592 1 -3 6 -1 1384.65 184.239 1 -3 6 -2 5.10619 24.7184 1 -3 6 -3 3977.54 316.020 1 -3 6 -4 1672.83 209.372 1 3 -6 5 419.597 142.024 1 -3 6 -5 331.938 116.636 1 -3 5 0 242.723 88.3267 1 -3 5 -1-60.8318 40.0650 1 -3 5 -2 172.346 61.8674 1 3 -5 3-44.4123 50.3700 1 -3 5 -3-1.61771 23.3019 1 -3 5 -4 112.268 61.2503 1 3 -5 4 158.433 82.4439 1 3 -5 5 2310.88 260.877 1 -3 5 -5 1924.30 250.258 1 3 -5 6 2766.43 256.566 1 -3 5 -6 2936.41 331.693 1 -3 5 -7 658.981 163.237 1 3 -5 7 617.472 125.368 1 -3 4 0 3577.70 282.674 1 -3 4 -1 867.717 114.210 1 3 -4 2 4452.43 338.083 1 -3 4 -2 4446.94 278.772 1 3 -4 3 930.786 156.657 1 -3 4 -3 883.471 132.032 1 3 -4 4 460.341 88.4055 1 -3 4 -4 549.156 119.575 1 -3 4 -5 3869.00 345.188 1 3 -4 5 3585.99 265.003 1 -3 4 -6 1244.51 200.284 1 3 -4 6 1213.97 165.448 1 -3 4 -7 520.651 151.631 1 3 -4 7 849.136 141.509 1 3 -4 8 84.4600 50.5607 1 -3 3 0 4620.86 273.153 1 -3 3 -1 20.4167 22.0351 1 3 -3 1 46.7116 36.7306 1 3 -3 2 3802.77 243.867 1 -3 3 -2 4039.45 239.420 1 -3 3 -3 36.7568 34.1267 1 3 -3 3 934.234 116.548 1 -3 3 -4 4199.44 317.936 1 3 -3 4 4147.57 262.390 1 3 -3 5 535.839 97.8728 1 -3 3 -5 576.550 125.850 1 -3 3 -6 152.476 79.3690 1 3 -3 6 167.359 58.1422 1 3 -3 7 388.764 92.8825 1 3 -3 8 1045.80 162.703 1 3 -3 9 90.5001 59.3125 1 -3 2 1 2609.06 176.929 1 -3 2 0 12197.9 321.950 1 3 -2 1 742.432 88.1491 1 -3 2 -1 835.247 92.9815 1 -3 2 -2 14523.0 459.306 1 3 -2 2 13394.4 391.295 1 -3 2 -3 58.4987 36.6436 1 3 -2 3 61.1713 30.3704 1 -3 2 -4 6569.21 381.817 1 3 -2 4 7613.68 352.530 1 3 -2 5 85.6780 43.2900 1 3 -2 6 1956.24 201.534 1 3 -2 7 10.9071 27.8549 1 3 -2 8 343.416 94.7218 1 3 -2 9-15.6584 32.2525 1 -3 1 1 5634.96 178.595 1 3 -1 0 1897.60 105.192 1 -3 1 0 2192.48 117.394 1 -3 1 -1 8596.11 298.093 1 3 -1 1 8739.20 255.597 1 -3 1 -2 320.490 66.7287 1 3 -1 2 301.392 57.7650 1 3 -1 3 9523.78 360.063 1 3 -1 4 5593.06 286.696 1 3 -1 5 1491.22 156.276 1 3 -1 6 192.851 63.0440 1 3 0 0 2086.98 103.164 1 3 0 1 736.287 77.1028 1 -3 -1 8 55.8753 29.2532 1 -3 -1 7 328.147 58.0302 1 -3 -1 6 1015.16 90.6065 1 -3 -1 5 84.1808 24.8520 1 -3 -1 4 973.110 69.0122 1 -3 -2 9 9.68655 20.6050 1 -3 -2 8 662.303 91.9019 1 -3 -2 7 53.1318 28.4194 1 -3 -2 6 32.0859 19.8383 1 -3 -2 5 4566.60 183.294 1 -3 -2 4 420.118 53.8055 1 3 2 -3 675.483 61.7180 1 3 2 -2 10362.4 234.266 1 -3 -3 9 468.819 80.0778 1 -3 -3 8 3262.75 203.789 1 -3 -3 7 35.2044 25.7614 1 -3 -3 6 255.410 51.8865 1 3 3 -5-0.26338 18.4899 1 -3 -3 5 276.947 67.3061 1 3 3 -4 2861.28 171.725 1 3 3 -3 6259.89 206.583 1 -3 -4 8 1265.89 136.562 1 -3 -4 7 824.804 133.183 1 -3 -4 6 5611.25 349.876 1 3 4 -6 5474.43 312.831 1 3 4 -5 267.826 64.9133 1 3 4 -4 93.4072 33.9760 1 3 4 -3 98.7829 33.4694 1 3 5 -7 46.0381 43.7011 1 3 5 -6 1039.47 148.352 1 3 5 -5 146.872 49.6958 1 3 5 -4 2829.07 190.006 1 3 5 -3 1544.09 165.209 1 3 6 -6 55.4167 47.6176 1 3 6 -5 482.934 90.8573 1 3 6 -4 1733.37 159.029 1 3 6 -3 635.186 120.118 1 3 7 -4 351.004 79.1988 1 3 7 -3 687.785 137.414 1 -4 7 1 552.020 144.982 1 -4 7 0-42.6865 55.7336 1 -4 7 -1 1280.76 171.576 1 -4 7 -2 200.339 80.1465 1 -4 6 1 929.773 172.724 1 -4 6 0 425.387 119.422 1 -4 6 -1 53.4111 41.1432 1 -4 6 -2 1607.79 204.463 1 -4 6 -3 166.817 72.3927 1 -4 6 -4 35.4734 47.8260 1 4 -6 4 30.6033 54.5998 1 -4 5 1 2938.03 282.249 1 -4 5 0 499.164 110.513 1 -4 5 -1 699.228 117.840 1 -4 5 -2 32.2515 35.6069 1 -4 5 -3 84.0648 50.4881 1 4 -5 3 152.044 80.9716 1 4 -5 4 144.697 81.8330 1 -4 5 -4 79.7184 62.2186 1 4 -5 5 231.487 86.4172 1 -4 5 -5 233.304 101.400 1 4 -5 6 787.671 135.654 1 -4 5 -6 704.555 168.830 1 -4 4 1 3896.59 309.066 1 -4 4 0 853.786 115.100 1 -4 4 -1 1041.09 137.970 1 4 -4 2 4565.99 369.750 1 -4 4 -2 5336.33 318.350 1 4 -4 3-25.3958 38.5179 1 -4 4 -3 91.3585 59.1807 1 4 -4 4 201.791 64.6971 1 -4 4 -4 169.885 78.8671 1 -4 4 -5 28.5692 44.1991 1 4 -4 5 81.4052 46.8799 1 -4 4 -6 1030.00 200.411 1 4 -4 6 995.718 156.006 1 4 -4 7 217.805 77.7817 1 -4 3 1 1288.55 153.551 1 -4 3 0 129.233 42.9117 1 4 -3 1 7241.65 406.707 1 -4 3 -1 7997.52 339.938 1 -4 3 -2 309.000 80.4503 1 4 -3 2 257.596 67.6334 1 -4 3 -3 244.132 81.0040 1 4 -3 3 209.416 60.1068 1 -4 3 -4 12.7104 33.2192 1 4 -3 4 72.1902 40.9164 1 -4 3 -5 867.285 167.273 1 4 -3 5 863.102 129.065 1 4 -3 6 530.673 105.279 1 4 -3 7 250.776 79.3767 1 4 -3 8 806.007 146.223 1 -4 2 1 140.370 34.6636 1 4 -2 0 1322.41 141.802 1 -4 2 0 1423.95 122.249 1 4 -2 1 8304.07 281.464 1 -4 2 -1 3566.23 239.946 1 4 -2 2 15010.7 439.931 1 -4 2 -2 14779.5 517.780 1 -4 2 -3 34713.8 811.977 1 4 -2 3 33762.4 685.145 1 4 -2 4 166.910 56.9890 1 -4 2 -4-87.1348 55.4727 1 4 -2 5 178.164 65.6449 1 4 -2 6 441.831 100.434 1 4 -2 7 1918.63 218.049 1 4 -2 8 782.387 147.763 1 4 -2 9 319.053 99.4364 1 -4 1 2 3150.39 159.131 1 -4 1 1 7315.42 214.478 1 -4 1 0 1877.44 134.124 1 4 -1 0 1426.53 98.2826 1 -4 1 -1 4967.63 237.960 1 4 -1 1 5004.05 211.147 1 4 -1 2 353.854 70.5305 1 4 -1 3 20959.5 575.924 1 4 -1 4 36.1407 31.0026 1 4 -1 5 903.318 129.986 1 4 -1 6 757.201 122.608 1 4 0 -1 26.1660 12.3441 1 4 0 0 212.315 40.3571 1 4 0 1 3484.49 178.720 1 4 0 2 2982.67 193.781 1 -4 -1 9 1272.71 113.538 1 -4 -1 8 174.048 41.4328 1 -4 -1 7 530.696 64.0240 1 -4 -1 6 3552.80 149.745 1 -4 -1 5 3.12619 9.28152 1 -4 -2 9 11.6766 20.4809 1 -4 -2 8 48.0853 25.8156 1 -4 -2 7 444.706 61.3641 1 -4 -2 6 22266.9 403.861 1 -4 -2 5 30.2591 18.7402 1 4 2 -3 34.4034 14.3606 1 -4 -3 8 180.665 47.2086 1 -4 -3 7 738.209 87.4116 1 -4 -3 6 2158.14 180.307 1 4 3 -5 690.775 95.2797 1 4 3 -4 2040.08 131.470 1 4 3 -3 87.9407 23.8206 1 -4 -4 7 301.214 82.7542 1 4 4 -6 1040.60 133.675 1 4 4 -5 159.578 49.9164 1 4 4 -4 6389.45 238.952 1 4 4 -3 24.0898 23.3489 1 4 5 -6 35.0220 37.3569 1 4 5 -5 3895.24 225.543 1 4 5 -4 2185.68 156.892 1 4 5 -3 181.458 58.6224 1 4 6 -5 1750.91 162.020 1 4 6 -4 357.451 70.3777 1 4 6 -3 615.057 116.016 1 4 7 -4 136.904 47.1106 1 4 7 -3 714.747 139.513 1 -5 7 2 134.247 78.2035 1 -5 7 1 1143.70 214.315 1 -5 7 0 80.0075 52.6722 1 -5 6 2 117.352 69.1195 1 -5 6 1 386.060 119.073 1 -5 6 0 29.7090 32.7270 1 -5 6 -1 13377.0 580.314 1 -5 6 -2 418.074 110.083 1 -5 6 -3 21.9317 40.0746 1 -5 5 2 4237.24 340.027 1 -5 5 1 207.221 81.1675 1 -5 5 0 165.141 60.4780 1 -5 5 -1 23.0665 33.5528 1 -5 5 -2 228.229 78.1041 1 5 -5 3 2428.55 308.204 1 -5 5 -3 3285.45 321.060 1 5 -5 4 153.901 86.7585 1 -5 5 -4 124.238 75.8646 1 5 -5 5 233.455 90.3811 1 -5 5 -5 212.716 101.908 1 -5 4 2 1643.43 200.589 1 -5 4 1-5.83215 23.2184 1 -5 4 0 265.899 70.7188 1 -5 4 -1 496.816 99.3749 1 -5 4 -2 162.788 66.2732 1 5 -4 2 31.6242 46.4425 1 5 -4 3 5949.88 415.243 1 -5 4 -3 5621.73 397.579 1 5 -4 4 2072.88 206.455 1 -5 4 -4 2387.04 285.074 1 -5 4 -5 106.648 70.9180 1 5 -4 5 128.905 59.0820 1 -5 4 -6-23.9327 55.6008 1 5 -4 6-32.6382 38.8732 1 -5 3 2 2989.43 238.860 1 -5 3 1 1457.40 136.471 1 -5 3 0 2812.05 206.564 1 5 -3 1 799.525 141.480 1 -5 3 -1 911.816 127.543 1 5 -3 2 513.272 96.0964 1 -5 3 -2 511.351 108.986 1 -5 3 -3 65.8346 50.9122 1 5 -3 3 2.41640 19.9083 1 -5 3 -4 2475.44 266.715 1 5 -3 4 2277.28 214.450 1 -5 3 -5 3031.71 330.203 1 5 -3 5 3301.85 263.436 1 5 -3 6 1775.51 200.010 1 5 -3 7 32.4017 36.0494 1 -5 2 2 680.631 82.6800 1 -5 2 1 28.0718 22.4458 1 -5 2 0-5.39528 18.5505 1 5 -2 0 15.3658 28.6463 1 5 -2 1 1632.87 132.735 1 -5 2 -1 541.266 100.209 1 -5 2 -2 494.363 100.096 1 5 -2 2 517.232 88.0655 1 -5 2 -3 660.123 128.708 1 5 -2 3 793.565 112.206 1 5 -2 4 230.285 67.5476 1 5 -2 5 9.36791 30.4071 1 5 -2 6 14.1791 30.2124 1 5 -2 7 194.429 75.3918 1 5 -2 8 294.376 96.3748 1 -5 1 3 3440.97 169.676 1 -5 1 2 259.644 42.2025 1 -5 1 1 26286.8 481.431 1 -5 1 0 996.316 105.041 1 5 -1 0 1127.00 96.3793 1 -5 1 -1 9691.44 377.101 1 5 -1 1 9626.14 315.110 1 5 -1 2 84.9370 38.6478 1 5 -1 3 72.2012 39.5909 1 5 -1 4 433.371 95.8425 1 5 -1 5 4048.07 290.554 1 5 -1 6 72.7549 46.7743 1 5 0 -1 86.0937 21.5825 1 5 0 0 206.163 40.1954 1 5 0 1-20.8235 21.9926 1 5 0 2 7163.98 303.044 1 5 0 3 1976.53 184.168 1 -5 -1 8 2717.56 148.184 1 -5 -1 7 3.52110 12.7440 1 -5 -1 6 703.513 57.8722 1 5 1 -1 107.099 24.1070 1 -5 -2 8 118.846 34.0383 1 -5 -2 7 1741.16 108.667 1 -5 -2 6 202.473 45.0468 1 -5 -3 7 252.021 64.2708 1 5 3 -4 487.701 60.5370 1 5 3 -3 2271.91 98.2648 1 5 4 -5-11.3091 23.6149 1 5 4 -4 279.755 48.2003 1 5 4 -3 3955.10 201.575 1 5 5 -5 1045.85 115.541 1 5 5 -4 35.6138 23.9822 1 5 5 -3-99.2894 44.3941 1 5 6 -4 55.5249 30.4621 1 5 6 -3 20.1976 32.5125 1 5 7 -3 287.694 84.6626 1 -6 6 3 240.977 94.1181 1 -6 6 2 14.7698 43.7250 1 -6 6 1 145.922 58.9677 1 -6 6 0 1049.15 164.475 1 -6 5 3 2646.42 271.874 1 -6 5 2 174.034 76.5752 1 -6 5 1 165.550 61.3319 1 -6 5 0 26.5529 35.6938 1 -6 5 -1 826.636 143.812 1 -6 5 -2 236.042 88.0906 1 6 -5 3 123.337 83.2352 1 -6 5 -3 89.0204 66.0952 1 -6 4 3 5.81649 33.0203 1 -6 4 2 1341.65 156.268 1 -6 4 1 12.6582 26.3826 1 -6 4 0 88.5368 47.3895 1 -6 4 -1 94.2518 52.6042 1 6 -4 2 82.4749 64.3452 1 -6 4 -2 107.618 63.9894 1 -6 4 -3 224.265 94.2022 1 6 -4 3 178.894 81.7015 1 6 -4 4 338.486 86.4646 1 -6 4 -4 338.541 115.427 1 -6 4 -5 185.462 97.1458 1 6 -4 5 180.302 71.1565 1 -6 3 3 56.8430 41.6949 1 -6 3 2 2794.63 189.069 1 -6 3 1 86.3575 40.8977 1 -6 3 0 231.707 65.2777 1 6 -3 1 4804.05 356.388 1 -6 3 -1 6528.88 374.077 1 6 -3 2 210.160 68.1293 1 -6 3 -2 124.663 65.1981 1 6 -3 3 13.7983 26.2179 1 -6 3 -3 77.5178 55.7368 1 -6 3 -4 103.607 70.4108 1 6 -3 4 144.265 60.8169 1 6 -3 5 426.174 102.672 1 6 -3 6 513.873 114.792 1 -6 2 3 1827.26 128.501 1 -6 2 2 6689.45 266.085 1 -6 2 1 2949.18 194.584 1 6 -2 0 2170.75 211.205 1 -6 2 0 1574.61 161.677 1 6 -2 1 596.095 90.3970 1 -6 2 -1 526.950 101.835 1 -6 2 -2 78.7082 50.0618 1 6 -2 2 36.5107 30.1857 1 6 -2 3 904.018 126.399 1 6 -2 4 7.67072 23.3965 1 6 -2 5 3.98285 26.3119 1 6 -2 6 310.313 99.2891 1 6 -2 7 180.333 76.6301 1 -6 1 4 2310.34 125.566 1 -6 1 3 172.563 33.9039 1 -6 1 2 2.33099 14.7079 1 -6 1 1 38.1167 25.1835 1 -6 1 0 3733.16 226.432 1 6 -1 0 3294.25 167.688 1 6 -1 1 6972.75 289.510 1 6 -1 2 462.164 81.8137 1 6 -1 3 4427.53 296.163 1 6 -1 4 142.346 60.6006 1 6 -1 5 3368.22 289.604 1 6 -1 6 392.204 104.082 1 6 0 -1 2610.34 131.785 1 6 0 0 9639.81 280.475 1 6 0 1 115.766 40.9558 1 6 0 2 2354.29 194.200 1 6 0 3 29.6058 30.4042 1 6 0 4 209.734 70.7685 1 -6 -1 7 63.2446 17.0690 1 6 1 -1 39.9496 18.0191 1 6 3 -3 8.58038 7.54133 1 6 4 -5 83.3833 33.3927 1 6 4 -4-4.35278 12.6689 1 6 4 -3 237.549 47.4995 1 6 5 -4-32.7552 22.8691 1 6 5 -3 5915.55 280.326 1 6 6 -3 2301.01 195.421 1 -7 5 2 4175.26 287.845 1 -7 5 1 52.1540 43.8902 1 -7 4 4-54.1466 49.2972 1 -7 4 3 2836.96 222.007 1 -7 4 2-1.79391 22.8780 1 -7 4 1 189.020 64.7708 1 -7 4 0 624.517 118.556 1 -7 4 -1 55.6366 51.5706 1 7 -4 2-22.6213 50.8103 1 -7 4 -2-26.0099 48.0156 1 -7 4 -3 83.2206 66.1306 1 7 -4 3 72.7691 63.0037 1 -7 3 4 378.795 85.7846 1 -7 3 3 228.054 56.7815 1 -7 3 2 49.9911 33.8744 1 -7 3 1 321.377 75.6007 1 -7 3 0 82.1490 49.2580 1 -7 3 -1 170.132 73.6175 1 7 -3 1 201.294 84.8771 1 -7 3 -2-5.20205 34.3045 1 7 -3 2-7.81886 29.0124 1 7 -3 3 4.31472 24.5914 1 -7 3 -3-82.7634 63.1998 1 7 -3 4 10.8689 29.7282 1 -7 2 5 239.128 61.6022 1 -7 2 4 593.606 73.0584 1 -7 2 3 1579.36 126.786 1 -7 2 2 133.244 45.1057 1 -7 2 1 7335.61 344.592 1 7 -2 0 1294.05 169.499 1 -7 2 0-25.4740 32.0981 1 -7 2 -1 766.870 129.250 1 7 -2 1 262.108 69.3613 1 7 -2 2 255.150 68.3639 1 7 -2 3-16.5922 28.7609 1 7 -2 4 4493.95 307.337 1 7 -2 5 1288.88 174.432 1 7 -2 6 164.911 75.4607 1 -7 1 5 508.319 49.9463 1 -7 1 4 811.205 68.1038 1 -7 1 3-25.5584 20.9709 1 -7 1 2-7.16939 17.6713 1 -7 1 1 60.4380 34.0760 1 7 -1 0 391.004 69.6745 1 7 -1 1 185.652 53.2734 1 7 -1 2 30.3499 28.5314 1 7 -1 3 997.780 141.139 1 7 -1 4 77.1337 49.0638 1 7 -1 5 246.169 85.8628 1 7 -1 6 234.808 89.6820 1 7 0 -1 822.985 92.2349 1 7 0 0 2441.17 154.034 1 7 0 1 521.853 87.1608 1 7 0 3-32.1205 35.7080 1 7 0 4 2161.16 220.019 1 7 1 -1 1026.27 77.1544 1 7 1 0 520.726 78.2772 1 7 1 1 3517.51 217.342 1 7 1 2 274.837 75.7240 1 7 4 -4 2249.01 115.368 1 7 4 -3 35.6729 18.7670 1 7 5 -3 75.5954 35.9245 1 -8 3 2 325.336 79.0082 1 -8 3 1 683.813 120.680 1 -8 3 0 63.8211 51.5532 1 8 -3 1 39.8658 51.7587 1 -8 3 -1 110.620 63.0775 1 -8 2 4 38.9623 24.5191 1 -8 2 3 77.9375 37.7475 1 -8 2 2 338.662 76.4625 1 -8 2 1 371.924 82.3330 1 -8 2 0 525.541 107.554 1 8 -2 0 523.641 112.386 1 8 -2 1 86.3263 49.6813 1 8 -2 2 327.130 79.2583 1 8 -2 3 252.271 77.9837 1 -8 1 4 1024.72 82.7383 1 -8 1 3 1463.30 115.985 1 8 -1 0 1844.19 170.115 1 8 -1 1 133.393 47.6105 1 8 -1 2 1582.29 164.306 1 8 -1 3 68.1584 42.3118 1 8 -1 4 332.044 95.6916 1 8 -1 5 571.491 128.512 1 8 0 -1 265.771 61.9811 1 8 0 0 28.2480 23.7042 1 8 0 1 5.72389 19.9184 1 8 0 2 3437.67 262.386 1 8 0 3 100.979 55.4679 1 8 0 4 3065.04 284.703 1 8 0 5-17.0472 36.5144 1 8 1 -1 152.339 34.2525 1 8 1 0 412.471 71.0334 1 8 1 1 927.050 125.517 1 8 1 2-79.6126 45.5485 1 8 2 -1 73.4294 28.9114 1 8 2 0-14.0627 26.7844 1 9 0 0 5.37688 18.8332 1 9 0 1 126.459 47.9366 1 9 1 0 156.906 44.5474 1 9 1 1 494.987 94.4960 1 9 1 2-0.09203 29.5737 1 9 1 3 371.906 98.5312 1 9 2 0 643.896 98.0035 1 9 2 1 141.660 57.4831 1 0 0 0 0.00 0.00 0 TITL dom1 in P-1 REM P-1 (#2 in standard setting) CELL 0.28965 6.403432 6.767561 8.399524 72.4023 84.0227 81.6358 ZERR 6.00 0.001774 0.002226 0.002931 0.0301 0.0262 0.0259 LATT 1 SFAC O Si UNIT 12.00 6.00 TREF HKLF 4 END ; _shelx_hkl_checksum 13601 # start Validation Reply Form _vrf_ATOM007_Coesite-V_56.73GPa ; PROBLEM: _atom_site_aniso_label is missing RESPONSE: Due to incompleteness of the dataset thermal parameters were refined in isotropic approximation. ; _vrf_PLAT088_Coesite-V_56.73GPa ; PROBLEM: Poor Data / Parameter Ratio .................... 6.93 Note RESPONSE: Poor data/parameter ratio is due to low symmetry of the structure (P-1), big amount of the parameters to refine (23 atoms) and incompleteness of the dataset (measurement in a diamond anvil cell). ; _vrf_PLAT911_Coesite-V_56.73GPa ; PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 847 Report RESPONSE: Certain part of the reflections is missing due to geometry of the experiment. The metallic body of the diamond anvil cell absorbs more than 60% of the reflections. ; # end Validation Reply Form