LMucko/crystallography-open-database huggingface dataset:
Structure of 9-amino-2,7-di-<i>tert</i>-butylacridine
McKenna, R.; Agbandje, M.; Neidle, S.; Acta Crystallographica Section C 48 (1992) 188–190; doi:10.1107/S0108270191009113

data_2001117
_publ_section_title
;
 Structure of 9-amino-2,7-di-<i>tert</i>-butylacridine
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              188
_journal_page_last               190
_journal_paper_doi               10.1107/S0108270191009113
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C21 H27 N2,H1 Cl1,H2 O1'
_chemical_formula_sum            'C21 H30 Cl N2 O'
_chemical_formula_weight         361.94
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            3
_cell_length_a                   11.086(2)
_cell_length_b                   11.086(2)
_cell_length_c                   14.367(4)
_cell_volume                     1529.1(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    2.019
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             585
_cod_data_source_file            li0074.cif
_cod_data_source_block           li0074a
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-08
;
_cod_original_cell_volume        1529.2
_cod_original_formula_sum        'C21 H30 Cl1 N2 O1'
_cod_database_code               2001117
Structure of a norbornanepolysulfane: <i>exo</i>-3,4,5,6,7-pentathiatricyclo[7.2.1.0^2,8^]dodecane
Pickardt, J.; Kustos, M.; Steudel, R.; Acta Crystallographica Section C 48 (1992) 190–191; doi:10.1107/S0108270191008715

data_2001118
_publ_section_title
;
 Structure of a norbornanepolysulfane:
 <i>exo</i>-3,4,5,6,7-pentathiatricyclo[7.2.1.0^2,8^]dodecane
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              190
_journal_page_last               191
_journal_paper_doi               10.1107/S0108270191008715
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C7 H10 S5'
_chemical_formula_weight         254.46
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.22(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.167(4)
_cell_length_b                   11.092(2)
_cell_length_c                   10.278(4)
_cell_volume                     1048.6(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.01
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_F_000             528
_cod_data_source_file            mu0255.cif
_cod_data_source_block           mu0255a
_cod_original_cell_volume        1049.0(10)
_cod_database_code               2001118
Structure of <i>N</i>-(indol-3-ylethyl)-4-hydroxyphenylacetamide
Ishida, T.; Negi, A.; In, Y.; Inoue, M.; Acta Crystallographica Section C 48 (1992) 193–194; doi:10.1107/S0108270191009599

data_2001119
_publ_section_title
;
 Structure of <i>N</i>-(indol-3-ylethyl)-4-hydroxyphenylacetamide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              193
_journal_page_last               194
_journal_paper_doi               10.1107/S0108270191009599
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C18 H18 N2 O2'
_chemical_formula_weight         294.36
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.07(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.403(4)
_cell_length_b                   5.405(3)
_cell_length_c                   33.005(16)
_cell_volume                     1498.8(13)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.652
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      1.301(3)
_exptl_crystal_F_000             624
_cod_data_source_file            as0500.cif
_cod_data_source_block           as0500a
_cod_original_cell_volume        1499.0(13)
_cod_database_code               2001119
Structure of <i>m</i>-nitrophenylsuccinimide
Kwiatkowski, W.; Karolak-Wojciechowska, J.; Acta Crystallographica Section C 48 (1992) 204–206; doi:10.1107/S0108270191008843

data_2001120
_publ_section_title
;
 Structure of <i>m</i>-nitrophenylsuccinimide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              204
_journal_page_last               206
_journal_paper_doi               10.1107/S0108270191008843
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C10 H8 N2 O4'
_chemical_formula_weight         220.18
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.02(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.381(3)
_cell_length_b                   7.0420(10)
_cell_length_c                   18.157(4)
_cell_volume                     1927.7(8)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.98
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             912
_cod_data_source_file            cr0340.cif
_cod_data_source_block           cr0340a
_cod_original_cell_volume        1927.8(8)
_cod_database_code               2001120
Structure of 2-amino-5-methylisophthalonitrile
Alvarez-Larena, A.; Piniella, J. F.; Borrell, J. I.; Vidal-Ferran, A.; Victory, P.; Germain, G.; Acta Crystallographica Section C 48 (1992) 208–209; doi:10.1107/S010827019100865X

data_2001121
_publ_section_title
;
 Structure of 2-amino-5-methylisophthalonitrile
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              208
_journal_page_last               209
_journal_paper_doi               10.1107/S010827019100865X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C9 H7 N3'
_chemical_formula_weight         157.2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.53(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.145(8)
_cell_length_b                   10.866(5)
_cell_length_c                   11.006(6)
_cell_volume                     814.8(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             328
_cod_data_source_file            he0024.cif
_cod_data_source_block           he0024a
_cod_original_cell_volume        814.8
_cod_database_code               2001121
Structure of 4-amino-4'-methylbenzophenone
Su, G.; Guo, S.; Pan, F.; He, Y.; Acta Crystallographica Section C 48 (1992) 210–211; doi:10.1107/S0108270191008983

data_2001122
_publ_section_title
;
 Structure of 4-amino-4'-methylbenzophenone
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              210
_journal_page_last               211
_journal_paper_doi               10.1107/S0108270191008983
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C14 H13 N O'
_chemical_formula_sum            'C14 H13 N O'
_chemical_formula_weight         211.26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.331(4)
_cell_length_b                   24.066(8)
_cell_length_c                   5.663(2)
_cell_volume                     1135.4(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.073
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_F_000             448
_cod_data_source_file            mu0212.cif
_cod_data_source_block           mu0212a
_cod_original_formula_sum        C14H13NO
_cod_database_code               2001122
Structure of hymenoratin
Baures, P. W.; Sun, K.-L.; Chan, J. A.; Eggleston, D. S.; Acta Crystallographica Section C 48 (1992) 211–213; doi:10.1107/S0108270191008867

data_2001123
_publ_section_title
;
 Structure of hymenoratin
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              211
_journal_page_last               213
_journal_paper_doi               10.1107/S0108270191008867
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C15 H22 O4'
_chemical_formula_weight         266.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.02(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.525(7)
_cell_length_b                   7.549(4)
_cell_length_c                   13.646(7)
_cell_volume                     1393.3(13)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    0.0849
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             576
_cod_data_source_file            st0527.cif
_cod_data_source_block           st0527a
_cod_original_cell_volume        1393.2(11)
_cod_database_code               2001123
Structure of <i>N</i>-<i>tert</i>-butoxycarbonyl-<small>L</small>-phenylalanine benzyl ester
Gikas, M.; Agelis, G.; Matsoukas, J.; Moore, G. J.; Dupont, L.; Englebert, S.; Acta Crystallographica Section C 48 (1992) 216–217; doi:10.1107/S0108270191007771

data_2001124
_publ_section_title
;
 Structure of
 <i>N</i>-<i>tert</i>-butoxycarbonyl-<small>L</small>-phenylalanine
 benzyl ester
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              216
_journal_page_last               217
_journal_paper_doi               10.1107/S0108270191007771
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C21 H25 N O4'
_chemical_formula_weight         355.4
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.206(2)
_cell_length_b                   17.294(4)
_cell_length_c                   10.972(2)
_cell_volume                     975.9(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.68
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_F_000             380
_cod_data_source_file            mu0261.cif
_cod_data_source_block           mu0261a
_cod_original_cell_volume        976.0(10)
_cod_original_formula_sum        'C21 H25 N1 O4'
_cod_database_code               2001124
Structure of 5-chloromercurio-2'-deoxyuridine
Toma, P. H.; Dalla Riva Toma, J. M.; Bergstrom, D. E.; Acta Crystallographica Section C 49 (1993) 2047–2049; doi:10.1107/S0108270193007565

data_2001126
_publ_section_title
;
 Structure of 5-chloromercurio-2'-deoxyuridine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2047
_journal_page_last               2049
_journal_paper_doi               10.1107/S0108270193007565
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C9 H11 Cl1 Hg1 N2 O5'
_chemical_formula_sum            'C9 H11 Cl Hg N2 O5'
_chemical_formula_weight         463.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90.
_cell_angle_beta                 110.700(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.9319(6)
_cell_length_b                   5.7057(6)
_cell_length_c                   12.465(2)
_cell_volume                     594.24(13)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    27.261
_exptl_crystal_density_diffrn    2.589
_exptl_crystal_F_000             432
_cod_data_source_file            gr1008.cif
_cod_data_source_block           gr1008a
_cod_original_cell_volume        594.3(2)
_cod_original_formula_sum        'C9 H11 Cl1 Hg1 N2 O5'
_cod_database_code               2001126
Structure of 1,2-bis(spiro[2.3]hex-4-ene-4-yl)ethane
Yufit, D. S.; Struchkov, Yu. T.; Lukin, K. A.; Kozhushkov, S. I.; Zefirov, N. S.; Acta Crystallographica Section C 49 (1993) 2049–2051; doi:10.1107/S0108270192012800

data_2001127
_publ_section_title
;
 Structure of 1,2-bis(spiro[2.3]hex-4-ene-4-yl)ethane
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2049
_journal_page_last               2051
_journal_paper_doi               10.1107/S0108270192012800
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H18'
_chemical_formula_weight         186.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 112.09(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.285(6)
_cell_length_b                   5.373(2)
_cell_length_c                   11.981(6)
_cell_volume                     553.8(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.06
_exptl_crystal_density_diffrn    1.12
_exptl_crystal_F_000             204
_cod_data_source_file            hu1011.cif
_cod_data_source_block           hu1011a
_cod_original_cell_volume        553.80(10)
_cod_database_code               2001127
Structure of 4,5-(pentasulfane-1,5-diyl)-1,3-dithiole-2-thione
Baumer, V. N.; Starodub, V. A.; Batulin, V. P.; Lakin, E. E.; Kuznetsov, V. P.; Dyachenko, O. A.; Acta Crystallographica Section C 49 (1993) 2051–2053; doi:10.1107/S0108270193004184

data_2001128
_publ_section_title
;
 Structure of 4,5-(pentasulfane-1,5-diyl)-1,3-dithiole-2-thione
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2051
_journal_page_last               2053
_journal_paper_doi               10.1107/S0108270193004184
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C3 S8'
_chemical_formula_weight         292.5
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.610(10)
_cell_angle_beta                 96.200(10)
_cell_angle_gamma                92.280(10)
_cell_formula_units_Z            2
_cell_length_a                   4.4204(5)
_cell_length_b                   9.1360(10)
_cell_length_c                   11.762(2)
_cell_volume                     461.64(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.790
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_F_000             292
_cod_data_source_file            vs1006.cif
_cod_data_source_block           vs1006a
_cod_original_cell_volume        461.60(10)
_cod_database_code               2001128
Structure of the laser host material LiYF~4~
Garcia, E.; Ryan, R. R.; Acta Crystallographica Section C 49 (1993) 2053–2054; doi:10.1107/S0108270193005876

data_2001129
_publ_section_title
;
 Structure of the laser host material LiYF~4~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2053
_journal_page_last               2054
_journal_paper_doi               10.1107/S0108270193005876
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'F4 Li Y'
_chemical_formula_weight         171.8
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.1640(10)
_cell_length_b                   5.1640(10)
_cell_length_c                   10.741(2)
_cell_volume                     286.43(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    20.4
_exptl_crystal_density_diffrn    3.99
_exptl_crystal_F_000             312
_cod_data_source_file            hh0619.cif
_cod_data_source_block           hh0619a
_cod_original_cell_volume        286.50(10)
_cod_original_sg_symbol_Hall     'I 41/a'
_cod_original_sg_symbol_H-M      'I 1'
_cod_original_formula_sum        'F4 Li1 Y1'
_cod_database_code               2001129
Structure of (±)-<i>exo</i>-4'-hydroxy-<i>exo</i>-6'-hydroxymethyl-<i>endo</i>-3'-thymin-1-yl-2',7'-dioxabicyclo[3.2.0]heptane
Hambalek, R. J.; Hynes, R. C.; Just, G.; Acta Crystallographica Section C 49 (1993) 2055–2056; doi:10.1107/S0108270193004962

data_2001130
_publ_section_title
;Structure of
 (+-)-<i>exo</i>-4'-hydroxy-<i>exo</i>-6'-hydroxymethyl-<i>endo</i>-3'-thymin-1-yl-2',7'-dioxabicyclo[3.2.0]heptane
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2055
_journal_page_last               2056
_journal_paper_doi               10.1107/S0108270193004962
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C11 H14 N2 O6'
_chemical_formula_weight         270.24
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.552(15)
_cell_angle_beta                 108.031(11)
_cell_angle_gamma                90.498(14)
_cell_formula_units_Z            4
_cell_length_a                   10.0636(17)
_cell_length_b                   10.405(2)
_cell_length_c                   11.9671(15)
_cell_volume                     1182.5(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    1.02
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             570.11
_cod_data_source_file            cd1029.cif
_cod_data_source_block           cd1029a
_cod_depositor_comments
;

  Adding the _atom_site_type_symbol data item to prevent confusion
  between hydrogen and holmium.

  Andrius Merkys
  2013-10-21
;
_cod_database_code               2001130
Redetermination of the β-Ca~2~P~2~O~7~ structure
Boudin, S.; Grandin, A.; Borel, M. M.; Leclaire, A.; Raveau, B.; Acta Crystallographica Section C 49 (1993) 2062–2064; doi:10.1107/S0108270193005608

data_2001132
_publ_section_title
;
 Redetermination of the \b-Ca~2~P~2~O~7~ structure
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2062
_journal_page_last               2064
_journal_paper_doi               10.1107/S0108270193005608
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'Ca2 O7 P2'
_chemical_formula_sum            'Ca2 O7 P2'
_chemical_formula_weight         254.1
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   6.6858(8)
_cell_length_b                   6.6858(8)
_cell_length_c                   24.147(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      22
_cell_measurement_theta_min      18
_cell_volume                     1079.4(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       bisect
_diffrn_radiation_type           MoK\=\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5017
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.63
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.127
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.1285
_exptl_crystal_size_mid          0.1028
_exptl_crystal_size_min          0.0514
_refine_diff_density_max         0.7
_refine_diff_density_min         -0.7
_refine_ls_extinction_coef       4.62E-8
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_obs   1.001
_refine_ls_number_parameters     198
_refine_ls_number_reflns         1791
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      F(sin\s/\l)
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          1791
_reflns_number_total             5017
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1046.cif
_cod_data_source_block           du1046_structure_1_of_1
_cod_original_sg_symbol_Hall     'P 41'
_cod_database_code               2001132