data_gcell133s _audit_creation_method 'Olex2 1.2 (compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337) ' _audit_creation_date 2017-07-05 _audit_update_record 2017-07-05 loop_ _publ_author_name 'Forse,, Alexander C.' 'Gonzalez,, Miguel I.' 'Siegelman,, Rebecca L.' 'Witherspoon,, Velencia J.' 'Milner,, Phillip J.' 'Martell,, Jeffrey D.' 'Blümich,, Bernard' 'Long,, Jeffrey R.' 'Reimer,, Jeffrey A.' _chemical_formula_sum 'C14 H6 O6 Zn2' _chemical_name_common ; Zn2(dobpdc) ; _chemical_formula_weight 400.930 _refine_ls_R_factor_all 0.041 _cell_length_a 21.657(2) _cell_length_b 21.657(2) _cell_length_c 6.7666(7) _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_volume 2748.5(6) _cell_formula_units_Z 3 _symmetry_int_tables_number 152 _symmetry_space_group_name_H-M 'P 31 2 1' _symmetry_space_group_name_Hall 'P_31_2"' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,1/3+z 3 -x+y,-x,2/3+z 4 x-y,-y,2/3-z 5 -x,-x+y,1/3-z 6 y,x,-z loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond Zn ? ? O ? ? C ? ? H ? ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens _atom_site_calc_flag _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv Zn1 Zn 0.3808(0) 0.6622(0) -0.021() 1.000 6 c ? d Uani 0.03149(13) O1 O 0.3424(2) 0.5847(2) 0.7746(3) 1.000 6 c ? d Uani 0.0370(7) O3 O 0.4129(2) 0.6184(2) 0.1824(4) 1.000 6 c ? d Uani 0.0414(8) O2 O 0.3531(2) 0.6380(2) 0.4108(4) 1.000 6 c ? d Uani 0.0483(9) C1 C 0.3764(2) 0.5539(2) 0.6915(5) 1.000 6 c ? d Uani 0.0375(10) C7 C 0.3887(2) 0.6094(2) 0.3545(6) 1.000 6 c ? d Uani 0.0359(10) C2 C 0.3993(2) 0.5637(2) 0.4920(6) 1.000 6 c ? d Uani 0.0357(10) C3 C 0.4342(3) 0.5284(3) 0.4238(6) 1.000 6 c ? d Uani 0.0460(12) H3 H 0.4498 0.5356 0.2934 1.000 6 c ? calc Uiso 0.05500 C4 C 0.4468(3) 0.4836(3) 0.5385(6) 1.000 6 c ? d Uani 0.0505(13) C6 C 0.3898(3) 0.5091(3) 0.8073(6) 1.000 6 c ? d Uani 0.0571(14) H6 H 0.3756 0.5023 0.9390 1.000 6 c ? calc Uiso 0.06900 C5 C 0.4232(3) 0.4745(3) 0.7344(6) 1.000 6 c ? d Uani 0.0637(16) H5 H 0.4304 0.4443 0.8168 1.000 6 c ? calc Uiso 0.07600 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn1 0.0410(3) 0.0369(3) 0.02007(18) 0.0221(2) -0.00094(19) -0.0002(2) O1 0.060(2) 0.0510(17) 0.0178(11) 0.0408(17) 0.0014(13) -0.0021(11) O3 0.060(2) 0.066(2) 0.0194(12) 0.0475(18) 0.0069(14) 0.0073(14) O2 0.079(2) 0.070(2) 0.0284(14) 0.0619(19) 0.0173(14) 0.0178(14) C1 0.057(3) 0.053(3) 0.0205(19) 0.041(2) -0.0032(18) -0.0047(18) C7 0.044(2) 0.052(3) 0.024(2) 0.033(2) -0.0043(17) -0.0031(17) C2 0.049(2) 0.054(3) 0.0214(19) 0.038(2) -0.0015(18) 0.0000(18) C3 0.068(3) 0.077(3) 0.0191(19) 0.056(3) 0.002(2) 0.001(2) C4 0.081(4) 0.083(4) 0.025(2) 0.068(3) -0.001(2) -0.001(2) C6 0.107(5) 0.085(4) 0.0188(19) 0.077(4) 0.009(2) 0.007(2) C5 0.118(5) 0.099(4) 0.025(2) 0.092(4) 0.008(3) 0.011(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn1 Zn1 . 3_564 2.9304(5) no Zn1 Zn1 . 2_665 2.9304(5) no Zn1 O1 . 2_664 2.013(3) no Zn1 O1 . 1_554 2.007(3) no Zn1 O3 . . 1.983(3) no Zn1 O2 . 3_564 2.044(3) no Zn1 O2 . 2_664 2.114(3) no O1 C1 . . 1.339(5) no O3 C7 . . 1.251(5) no O2 C7 . . 1.265(5) no C1 C2 . . 1.417(5) no C1 C6 . . 1.387(6) no C7 C2 . . 1.459(6) no C2 C3 . . 1.394(6) no C3 H3 . . 0.9300 no C3 C4 . . 1.372(6) no C4 C4 . 6_556 1.476(8) no C4 C5 . . 1.398(6) no C6 H6 . . 0.9300 no C6 C5 . . 1.368(6) no C5 H5 . . 0.9300 no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Zn1 Zn1 Zn1 2_665 . 3_564 112.87(2) no O1 Zn1 Zn1 1_554 . 2_665 142.57(9) no O1 Zn1 Zn1 1_554 . 3_564 43.29(8) no O1 Zn1 Zn1 2_664 . 3_564 119.76(8) no O1 Zn1 Zn1 2_664 . 2_665 43.11(7) no O1 Zn1 O1 1_554 . 2_664 160.72(12) no O1 Zn1 O2 1_554 . 3_564 97.26(12) no O1 Zn1 O2 2_664 . 2_664 80.91(10) no O1 Zn1 O2 2_664 . 3_564 81.39(12) no O1 Zn1 O2 1_554 . 2_664 79.84(10) no O3 Zn1 Zn1 . . 2_665 85.72(7) no O3 Zn1 Zn1 . . 3_564 139.4(1) no O3 Zn1 O1 . . 1_554 100.14(12) no O3 Zn1 O1 . . 2_664 98.74(13) no O3 Zn1 O2 . . 3_564 105.43(13) no O3 Zn1 O2 . . 2_664 171.51(13) no O2 Zn1 Zn1 3_564 . 3_564 70.96(8) no O2 Zn1 Zn1 2_664 . 2_665 99.49(9) no O2 Zn1 Zn1 3_564 . 2_665 46.18(8) no O2 Zn1 Zn1 2_664 . 3_564 44.23(7) no O2 Zn1 O2 3_564 . 2_664 82.95(4) no Zn1 O1 Zn1 1_556 . 3_565 93.60(12) no C1 O1 Zn1 . . 3_565 128.9(2) no C1 O1 Zn1 . . 1_556 127.3(3) no C7 O3 Zn1 . . . 120.1(3) no Zn1 O2 Zn1 2_665 . 3_565 89.58(11) no C7 O2 Zn1 . . 2_665 135.9(3) no C7 O2 Zn1 . . 3_565 134.5(3) no O1 C1 C2 . . . 124.4(4) no O1 C1 C6 . . . 118.1(3) no C6 C1 C2 . . . 117.5(4) no O3 C7 O2 . . . 120.9(4) no O3 C7 C2 . . . 120.2(4) no O2 C7 C2 . . . 118.8(3) no C1 C2 C7 . . . 123.1(4) no C3 C2 C1 . . . 118.6(4) no C3 C2 C7 . . . 118.3(4) no C2 C3 H3 . . . 118.20 no C4 C3 C2 . . . 123.6(4) no C4 C3 H3 . . . 118.20 no C3 C4 C4 . . 6_556 122.3(4) no C3 C4 C5 . . . 116.6(4) no C5 C4 C4 . . 6_556 121.1(5) no C1 C6 H6 . . . 118.90 no C5 C6 C1 . . . 122.2(4) no C5 C6 H6 . . . 118.90 no C4 C5 H5 . . . 119.30 no C6 C5 C4 . . . 121.4(4) no C6 C5 H5 . . . 119.30 no