##############################################################################
# #
# This CIF contains the data in a paper accepted for publication in #
# Acta Crystallographica Section E. It conforms to the requirements of #
# Notes for Authors for Acta Crystallographica Section E, and has been #
# peer reviewed under the auspices of the IUCr Commission on Journals. #
# #
# Full details of the Crystallographic Information File format #
# are given in the paper "The Crystallographic Information File (CIF): #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H. #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. #
# #
# The current version of the core CIF dictionary is obtainable from #
# ftp://ftp.iucr.org/pub/cif_core.dic. #
# #
# Software is freely available for graphical display of the structure(s) #
# in this CIF. For information consult the CIF software page #
# http://www.iucr.org/resources/cif/software. #
# #
# This file may be used for bona fide research purposes within the #
# scientific community so long as proper attribution is given to the journal #
# article from which it was obtained. #
# #
##############################################################################
data_I
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_journal_date_recd_electronic 2018-07-10
_journal_date_accepted 2018-08-16
_journal_name_full 'Acta Crystallographica, Section E'
_journal_year 2018
_journal_volume 74
_journal_issue 9
_journal_page_first 1319
_journal_page_last 1321
_journal_paper_category GO
_journal_paper_doi 10.1107/S2056989018011647
_journal_coeditor_code IS5498
_publ_contact_author_name 'Isid/'orio, Raquel Geralda'
_publ_contact_author_address
;
Avenida Ant\^onio Carlos, 6627, Belo Horizonte
Minas Gerais, CEP 31.270-90, Brazil
;
_publ_contact_author_email 'raquelgeisi@hotmail.com'
_publ_contact_author_phone '+553134096973'
_publ_section_title
;
Crystal structure of 2-hydroxy-3-(prop-2-yn-1-yl)naphthalene-1,4-dione
;
_publ_section_title_footnote .
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'Raquel Geralda, Isid\'orio' .
;
Departamento de Produtos Farmac\^euticos
Faculdade de Farm\'acia
Universidade Federal de Minas Gerais
Avenida Ant\^onio Carlos, 6627
Belo Horizonte Minas Gerais
CEP 31.270-901
Brazil
;
'Flaviano Melo, Ottoni' .
;
Departamento de Produtos Farmac\^euticos
Faculdade de Farm\'acia
Universidade Federal de Minas Gerais
Avenida Ant\^onio Carlos, 6627
Belo Horizonte Minas Gerais
CEP 31.270-901
Brazil
;
'Ricardo Jos\'e, Alves' .
;
Departamento de Produtos Farmac\^euticos
Faculdade de Farm\'acia
Universidade Federal de Minas Gerais
Avenida Ant\^onio Carlos, 6627
Belo Horizonte Minas Gerais
CEP 31.270-901
Brazil
;
'Nivaldo L\'ucio, Speziali' .
;
Departamento de F\'isica
Instituto de Ci\^encias Exatas
Universidade Federal de Minas Gerais
Avenida Ant\^onio Carlos, 6627
Belo Horizonte
Minas Gerais
CEP 31.270-901,
Brazil
;
_publ_section_synopsis
;
The naphthoquinone unit in 2-hydroxy-3-(prop-2-yn-1-yl)naphthalene-1,4-dione is
essentially planar and the linear propargyl group is nearly perpendicular to
the naphthalene ring system. In the crystal, O---H...O and C---H...O hydrogen
bonds form an infinite tape structure.
;
_chemical_name_systematic
;
2-Hydroxy-3-(prop-2-yn-1-yl)naphthalene-1,4-dione
;
_chemical_name_common ' C-propargyl lawsone'
_chemical_formula_moiety 'C13 H8 O3'
_chemical_formula_sum 'C13 H8 O3'
_chemical_formula_iupac 'C13 H8 O3'
_chemical_formula_weight 212.19
_chemical_melting_point ?
_chemical_melting_point_gt 396.8
_chemical_melting_point_lt 397.5
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system triclinic
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 5.3695(4)
_cell_length_b 9.5278(8)
_cell_length_c 10.2972(9)
_cell_angle_alpha 96.814(7)
_cell_angle_beta 93.432(7)
_cell_angle_gamma 102.977(7)
_cell_volume 507.68(8)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 1721
_cell_measurement_theta_min 3.1570
_cell_measurement_theta_max 28.6890
_cell_measurement_temperature 293(2)
_exptl_crystal_description prism
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.4
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.05
_exptl_crystal_density_diffrn 1.388
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_F_000 220
_exptl_absorpt_coefficient_mu 0.099
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_shelx_estimated_absorpt_T_min ?
_shelx_estimated_absorpt_T_max ?
_exptl_absorpt_correction_T_min 0.71964
_exptl_absorpt_correction_T_max 1.00000
_diffrn_ambient_temperature 293(2)
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Rigaku Xcalibur Atlas Gemini ultra'
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_method '\w scans'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_reflns_number 7946
_diffrn_reflns_av_R_equivalents 0.0334
_diffrn_reflns_theta_min 2.775
_diffrn_reflns_theta_max 29.590
_diffrn_reflns_theta_full 25.242
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min -7
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_limit_l_max 14
_refine_special_details ?
_reflns_number_total 2508
_reflns_number_gt 1563
_reflns_threshold_expression 'I > 2\s(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0890
_refine_ls_R_factor_gt 0.0512
_refine_ls_wR_factor_gt 0.1251
_refine_ls_wR_factor_ref 0.1472
_refine_ls_goodness_of_fit_ref 1.047
_refine_ls_restrained_S_all 1.047
_refine_ls_number_reflns 2508
_refine_ls_number_parameters 149
_refine_ls_number_restraints 0
_refine_ls_hydrogen_treatment mixed
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+0.0580P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_atom_sites_solution_secondary ?
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.208
_refine_diff_density_min -0.5
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C' 0.0033 0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H' 'H' 0.0000 0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O' 'O' 0.0106 0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O3 0.6461(3) 0.33269(14) 0.01419(12) 0.0536(4) Uani d 1 . .
H H3 0.796(5) 0.389(3) 0.002(3) 0.104(10) Uiso d 1 . .
O O1 0.9195(2) 0.59305(13) 0.12532(12) 0.0518(3) Uani d 1 . .
O O2 0.0447(3) 0.36386(14) 0.31887(13) 0.0647(4) Uani d 1 . .
C C1 0.7232(3) 0.54469(17) 0.17533(15) 0.0388(4) Uani d 1 . .
C C2 0.5615(3) 0.39989(17) 0.11881(15) 0.0403(4) Uani d 1 . .
C C3 0.3415(3) 0.33844(17) 0.16560(15) 0.0419(4) Uani d 1 . .
C C4 0.2483(3) 0.41556(18) 0.27733(16) 0.0431(4) Uani d 1 . .
C C5 0.3230(4) 0.6358(2) 0.44404(17) 0.0511(4) Uani d 1 . .
H H5 0.1693 0.5951 0.4767 0.061 Uiso calc 1 . .
C C6 0.4664(4) 0.7695(2) 0.50175(19) 0.0586(5) Uani d 1 . .
H H6 0.4109 0.8182 0.5740 0.070 Uiso calc 1 . .
C C7 0.6917(4) 0.8311(2) 0.4525(2) 0.0642(6) Uani d 1 . .
H H7 0.7871 0.9218 0.4915 0.077 Uiso calc 1 . .
C C8 0.7782(3) 0.7597(2) 0.34557(18) 0.0530(5) Uani d 1 . .
H H8 0.9302 0.8021 0.3123 0.064 Uiso calc 1 . .
C C9 0.6345(3) 0.62361(16) 0.28851(15) 0.0389(4) Uani d 1 . .
C C10 0.4061(3) 0.56178(17) 0.33796(15) 0.0397(4) Uani d 1 . .
C C11 0.1798(4) 0.19019(18) 0.10516(18) 0.0536(5) Uani d 1 . .
H H11A 0.0054 0.1811 0.1290 0.064 Uiso calc 1 . .
H H11B 0.1751 0.1833 0.0103 0.064 Uiso calc 1 . .
C C12 0.2779(4) 0.07067(19) 0.14761(17) 0.0552(5) Uani d 1 . .
C C13 0.3566(5) -0.0258(2) 0.1781(2) 0.0829(7) Uani d 1 . .
H H13 0.4196 -0.1030 0.2026 0.099 Uiso calc 1 . .
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
O3 0.0570(8) 0.0492(7) 0.0513(7) 0.0084(6) 0.0167(6) -0.0053(5)
O1 0.0456(7) 0.0531(7) 0.0548(7) 0.0048(6) 0.0176(6) 0.0060(5)
O2 0.0540(8) 0.0635(9) 0.0699(9) -0.0031(6) 0.0256(7) 0.0043(7)
C1 0.0372(9) 0.0400(8) 0.0405(8) 0.0091(7) 0.0057(7) 0.0094(6)
C2 0.0433(9) 0.0397(9) 0.0391(9) 0.0119(7) 0.0057(7) 0.0047(6)
C3 0.0437(9) 0.0374(8) 0.0430(9) 0.0075(7) 0.0018(7) 0.0040(7)
C4 0.0395(9) 0.0443(9) 0.0453(9) 0.0061(7) 0.0073(7) 0.0110(7)
C5 0.0499(10) 0.0575(11) 0.0468(10) 0.0140(8) 0.0121(8) 0.0047(8)
C6 0.0615(12) 0.0620(12) 0.0503(10) 0.0185(10) 0.0071(9) -0.0096(8)
C7 0.0615(13) 0.0533(11) 0.0678(13) 0.0076(10) 0.0001(10) -0.0172(9)
C8 0.0441(10) 0.0488(10) 0.0611(11) 0.0041(8) 0.0066(8) -0.0004(8)
C9 0.0377(9) 0.0390(8) 0.0402(8) 0.0101(7) 0.0019(7) 0.0046(6)
C10 0.0389(9) 0.0430(9) 0.0380(8) 0.0106(7) 0.0049(7) 0.0055(7)
C11 0.0497(10) 0.0458(10) 0.0582(11) 0.0004(8) 0.0023(9) 0.0006(8)
C12 0.0671(12) 0.0395(10) 0.0515(10) 0.0016(9) 0.0070(9) -0.0039(8)
C13 0.113(2) 0.0483(12) 0.0862(16) 0.0257(13) -0.0048(14) 0.0002(11)
_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O3 H3 . 0.88(3) ?
O3 C2 . 1.3426(19) ?
O1 C1 . 1.2217(18) ?
O2 C4 . 1.2189(19) ?
C1 C2 . 1.485(2) ?
C1 C9 . 1.473(2) ?
C2 C3 . 1.340(2) ?
C3 C4 . 1.465(2) ?
C3 C11 . 1.521(2) ?
C4 C10 . 1.499(2) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.376(3) ?
C5 C10 . 1.381(2) ?
C6 H6 . 0.9300 ?
C6 C7 . 1.375(3) ?
C7 H7 . 0.9300 ?
C7 C8 . 1.384(3) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.392(2) ?
C9 C10 . 1.390(2) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C11 C12 . 1.458(3) ?
C12 C13 . 1.161(3) ?
C13 H13 . 0.9300 ?
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_3
_geom_angle
_geom_angle_publ_flag
C2 O3 H3 . . 106.5(17) ?
O1 C1 C2 . . 118.90(14) ?
O1 C1 C9 . . 123.40(15) ?
C9 C1 C2 . . 117.69(14) ?
O3 C2 C1 . . 115.90(14) ?
C3 C2 O3 . . 120.71(15) ?
C3 C2 C1 . . 123.38(14) ?
C2 C3 C4 . . 119.88(15) ?
C2 C3 C11 . . 122.10(15) ?
C4 C3 C11 . . 118.01(15) ?
O2 C4 C3 . . 121.03(16) ?
O2 C4 C10 . . 120.40(15) ?
C3 C4 C10 . . 118.56(14) ?
C6 C5 H5 . . 119.8 ?
C6 C5 C10 . . 120.37(17) ?
C10 C5 H5 . . 119.8 ?
C5 C6 H6 . . 120.0 ?
C7 C6 C5 . . 119.98(17) ?
C7 C6 H6 . . 120.0 ?
C6 C7 H7 . . 119.6 ?
C6 C7 C8 . . 120.80(18) ?
C8 C7 H7 . . 119.6 ?
C7 C8 H8 . . 120.5 ?
C7 C8 C9 . . 119.08(17) ?
C9 C8 H8 . . 120.5 ?
C8 C9 C1 . . 120.23(15) ?
C10 C9 C1 . . 119.71(14) ?
C10 C9 C8 . . 120.07(15) ?
C5 C10 C4 . . 119.53(15) ?
C5 C10 C9 . . 119.69(15) ?
C9 C10 C4 . . 120.78(14) ?
C3 C11 H11A . . 109.1 ?
C3 C11 H11B . . 109.1 ?
H11A C11 H11B . . 107.8 ?
C12 C11 C3 . . 112.70(14) ?
C12 C11 H11A . . 109.1 ?
C12 C11 H11B . . 109.1 ?
C13 C12 C11 . . 178.3(2) ?
C12 C13 H13 . . 180.0 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 O3 . . . . -0.4(2) no
O1 C1 C2 C3 . . . . -179.15(16) no
C9 C1 C2 O3 . . . . 178.72(14) no
C9 C1 C2 C3 . . . . -0.1(2) no
O1 C1 C9 C8 . . . . -1.0(2) no
O1 C1 C9 C10 . . . . 178.81(15) no
C2 C1 C9 C8 . . . . 179.98(14) no
C2 C1 C9 C10 . . . . -0.2(2) no
O3 C2 C3 C4 . . . . -178.09(15) no
O3 C2 C3 C11 . . . . 1.0(2) no
C1 C2 C3 C4 . . . . 0.7(2) no
C1 C2 C3 C11 . . . . 179.77(15) no
C2 C3 C4 O2 . . . . 177.64(16) no
C2 C3 C4 C10 . . . . -0.9(2) no
C11 C3 C4 O2 . . . . -1.5(2) no
C11 C3 C4 C10 . . . . 179.92(15) no
C2 C3 C11 C12 . . . . 79.9(2) no
C4 C3 C11 C12 . . . . -100.96(19) no
O2 C4 C10 C5 . . . . 2.0(3) no
O2 C4 C10 C9 . . . . -177.93(16) no
C3 C4 C10 C5 . . . . -179.45(16) no
C3 C4 C10 C9 . . . . 0.7(2) no
C10 C5 C6 C7 . . . . 1.0(3) no
C6 C5 C10 C4 . . . . 179.40(17) no
C6 C5 C10 C9 . . . . -0.7(3) no
C5 C6 C7 C8 . . . . -0.5(3) no
C6 C7 C8 C9 . . . . -0.4(3) no
C7 C8 C9 C1 . . . . -179.48(16) no
C7 C8 C9 C10 . . . . 0.7(3) no
C1 C9 C10 C4 . . . . -0.1(2) no
C1 C9 C10 C5 . . . . -180.00(16) no
C8 C9 C10 C4 . . . . 179.73(15) no
C8 C9 C10 C5 . . . . -0.2(2) no
loop_
_geom_hbond_atom_site_label_d
_geom_hbond_atom_site_label_h
_geom_hbond_atom_site_label_a
_geom_hbond_site_symmetry_A
_geom_hbond_distance_dh
_geom_hbond_distance_ha
_geom_hbond_distance_da
_geom_hbond_angle_dha
O3 H3 O1 2_765 0.89(3) 2.06(3) 2.8118(19) 142(3)
C5 H5 O2 2_566 0.93 2.49 3.231(2) 137
_shelx_res_file
;
RGI-1.res created by SHELXL-2014/7
TITL RGI-1_a.res in P-1
REM SHELXT solution in P-1
REM R1 0.175, Rweak 0.009, Alpha 0.061, Orientation as input
REM Formula found by SHELXT: C12 O4
Rem AFIX 147
Rem H3 2 0.784969 0.381201 -0.000598 11.00000 -1.50000
Rem AFIX 0
CELL 0.71073 5.369516 9.527838 10.297158 96.8135 93.4318 102.9771
ZERR 2 0.000445 0.000803 0.000878 0.007 0.0068 0.0071
LATT 1
SFAC C H O
UNIT 26 16 6
L.S. 20
PLAN 20
BOND $H
list 4
fmap 2
acta NOHKL
REM
REM
REM
WGHT 0.063900 0.058000
FVAR 6.97051
O3 3 0.646149 0.332693 0.014187 11.00000 0.05701 0.04917 =
0.05128 -0.00530 0.01674 0.00837
H3 2 0.795713 0.388672 0.001649 11.00000 0.10408
O1 3 0.919549 0.593050 0.125323 11.00000 0.04560 0.05314 =
0.05477 0.00597 0.01763 0.00475
O2 3 0.044652 0.363856 0.318871 11.00000 0.05395 0.06348 =
0.06993 0.00432 0.02564 -0.00312
C1 1 0.723155 0.544694 0.175333 11.00000 0.03724 0.04002 =
0.04048 0.00944 0.00571 0.00911
C2 1 0.561531 0.399891 0.118815 11.00000 0.04331 0.03973 =
0.03907 0.00466 0.00572 0.01194
C3 1 0.341543 0.338440 0.165605 11.00000 0.04369 0.03745 =
0.04304 0.00405 0.00185 0.00745
C4 1 0.248335 0.415561 0.277329 11.00000 0.03951 0.04435 =
0.04528 0.01098 0.00729 0.00613
C5 1 0.323001 0.635793 0.444036 11.00000 0.04994 0.05748 =
0.04684 0.00472 0.01211 0.01403
AFIX 43
H5 2 0.169297 0.595064 0.476662 11.00000 -1.20000
AFIX 0
C6 1 0.466371 0.769513 0.501753 11.00000 0.06154 0.06202 =
0.05029 -0.00965 0.00711 0.01854
AFIX 43
H6 2 0.410869 0.818201 0.574047 11.00000 -1.20000
AFIX 0
C7 1 0.691662 0.831092 0.452502 11.00000 0.06153 0.05334 =
0.06780 -0.01725 0.00013 0.00757
AFIX 43
H7 2 0.787086 0.921806 0.491494 11.00000 -1.20000
AFIX 0
C8 1 0.778192 0.759703 0.345572 11.00000 0.04412 0.04882 =
0.06115 -0.00037 0.00657 0.00405
AFIX 43
H8 2 0.930220 0.802087 0.312321 11.00000 -1.20000
AFIX 0
C9 1 0.634512 0.623607 0.288508 11.00000 0.03773 0.03896 =
0.04018 0.00455 0.00191 0.01014
C10 1 0.406098 0.561775 0.337962 11.00000 0.03889 0.04299 =
0.03797 0.00550 0.00494 0.01056
C11 1 0.179817 0.190193 0.105163 11.00000 0.04972 0.04582 =
0.05819 0.00059 0.00225 0.00040
AFIX 23
H11A 2 0.005432 0.181082 0.129043 11.00000 -1.20000
H11B 2 0.175133 0.183317 0.010267 11.00000 -1.20000
AFIX 0
C12 1 0.277914 0.070668 0.147612 11.00000 0.06708 0.03954 =
0.05146 -0.00393 0.00704 0.00158
C13 1 0.356572 -0.025802 0.178140 11.00000 0.11348 0.04834 =
0.08615 0.00016 -0.00483 0.02573
AFIX 163
H13 2 0.419554 -0.103045 0.202584 11.00000 -1.20000
AFIX 0
HKLF 4
REM laus_a.res in P-1
REM R1 = 0.0512 for 1563 Fo > 4sig(Fo) and 0.0890 for all 2508 data
REM 149 parameters refined using 0 restraints
END
WGHT 0.0629 0.0647
REM Highest difference peak 0.208, deepest hole -0.195, 1-sigma level 0.038
Q1 1 0.3484 0.4847 0.3193 11.00000 0.05 0.21
Q2 1 0.2717 0.2583 0.1620 11.00000 0.05 0.17
Q3 1 0.6045 0.4862 0.1276 11.00000 0.05 0.17
Q4 1 0.6774 0.5760 0.2433 11.00000 0.05 0.17
Q5 1 0.7266 0.6646 0.3367 11.00000 0.05 0.15
Q6 1 0.3213 0.3788 0.2133 11.00000 0.05 0.15
Q7 1 0.4932 0.0355 0.1756 11.00000 0.05 0.14
Q8 1 0.4058 0.4079 0.1181 11.00000 0.05 0.14
Q9 1 0.6727 0.7030 0.2824 11.00000 0.05 0.14
Q10 1 0.6462 0.4579 0.1651 11.00000 0.05 0.13
Q11 1 0.4964 0.3441 0.1864 11.00000 0.05 0.12
Q12 1 -0.0213 0.1560 0.2419 11.00000 0.05 0.12
Q13 1 0.4740 0.6243 0.2852 11.00000 0.05 0.11
Q14 1 0.9511 0.5033 0.0639 11.00000 0.05 0.11
Q15 1 0.2858 0.0068 0.2227 11.00000 0.05 0.11
Q16 1 0.7748 0.4565 -0.0954 11.00000 0.05 0.10
Q17 1 0.1123 0.1593 -0.1409 11.00000 0.05 0.10
Q18 1 -0.0061 0.2052 0.0824 11.00000 0.05 0.10
Q19 1 1.0004 0.7537 0.3557 11.00000 0.05 0.10
Q20 1 0.4301 0.6815 0.4787 11.00000 0.05 0.10
;
_shelx_res_checksum 57674