LMucko/crystallography-open-database huggingface dataset:
Structure at 198 K of a chiral tricyclic aminochloride, C~10~H~17~N.0.5HCl
Abboud, K. A.; Davis, R. E.; Chen, K.-M.; Whitesell, J. K.; Acta Crystallographica Section C 49 (1993) 936–938; doi:10.1107/S0108270192012502

data_2001695
_publ_section_title
;
 Structure at 198 K of a chiral tricyclic aminochloride,
 C~10~H~17~N.0.5HCl
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              936
_journal_page_last               938
_journal_paper_doi               10.1107/S0108270192012502
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C10 H17 Cl N'
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   17.320(2)
_cell_length_b                   17.320(2)
_cell_length_c                   16.963(2)
_cell_volume                     4406.9(9)
_diffrn_radiation_type           mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    .196
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             1674
_cod_data_source_file            st0476.cif
_cod_data_source_block           st0476_structure_1_of_1
_cod_depositor_comments
;

  Correcting the _cell_angle_gamma value; adding symmetry operators
  for the R32 hexagonal setting and updating the H-M symbol;
  recomputing the _cell_volume value.

  After these changes all computed chemical formula match, and match
  the author-provide formula from the original paper up to the
  disordered HCl moiety, which is not marked up.

  Saulius Gra\<zulis
  2014-06-18

  Setting occupancy of the H(1b) to 0.5 as described in the paper. Now
  the computed brutto fomula completely matches the one provided by
  the authors in the paper text.

  Saulius Gra\<zulis
  2014-06-18

;
_cod_original_cell_volume        4406.8(8)
_cod_original_sg_symbol_H-M      R32
_cod_original_formula_sum        'C10 H17 N1 Cl1'
_cod_database_code               2001695
Structure of phenotellurazine
Junk, T.; Irgolic, K. J.; Reibenspies, J. H.; Meyers, E. A.; Acta Crystallographica Section C 49 (1993) 938–940; doi:10.1107/S0108270192011004

data_2001696
_publ_section_title
;
 Structure of phenotellurazine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              938
_journal_page_last               940
_journal_paper_doi               10.1107/S0108270192011004
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C12 H9 N Te'
_chemical_formula_weight         294.8
_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                   6.023(2)
_cell_length_b                   8.007(3)
_cell_length_c                   20.877(9)
_cell_volume                     1006.8(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.915
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_F_000             560
_cod_data_source_file            st1023.cif
_cod_data_source_block           st1023_structure_1_of_1
_cod_original_formula_sum        'C12 H9 N1 Te1'
_cod_database_code               2001696
1,1-Dimethyl-1-silacyclohexan-4-one tosylhydrazone
Negron, A.; Barnes, C. L.; Soderquist, J. A.; Acta Crystallographica Section C 49 (1993) 940–942; doi:10.1107/S0108270192012034

data_2001697
_publ_section_title
;
 1,1-Dimethyl-1-silacyclohexan-4-one tosylhydrazone
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              940
_journal_page_last               942
_journal_paper_doi               10.1107/S0108270192012034
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H22 N2 O2 S Si'
_chemical_formula_weight         310.5
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                81.00(3)
_cell_angle_beta                 104.04(3)
_cell_angle_gamma                103.052(12)
_cell_formula_units_Z            2
_cell_length_a                   11.423(2)
_cell_length_b                   12.193(2)
_cell_length_c                   6.601(5)
_cell_volume                     863.8(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.25
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             332
_cod_data_source_file            gr0202.cif
_cod_data_source_block           gr0202_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        856.0(10)
_cod_original_formula_sum        'C14 H22 N2 O2 S1 Si1'
_cod_database_code               2001697
Structure of <i>N</i>,<i>N</i>'-dimethyl-4,4'-bipyridylium dichloride dihydrate
Cousson, A.; Bachet, B.; Kokel, B.; Hubert-Habart, M.; Acta Crystallographica Section C 49 (1993) 942–943; doi:10.1107/S0108270191015019

data_2001698
_publ_section_title
;
 Structure of <i>N</i>,<i>N</i>'-dimethyl-4,4'-bipyridylium dichloride
 dihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              942
_journal_page_last               943
_journal_paper_doi               10.1107/S0108270191015019
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C12 H14 N2,2Cl,2(H2 O1)'
_chemical_formula_sum            'C12 H18 Cl2 N2 O2'
_chemical_formula_weight         293
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                100.68(4)
_cell_angle_beta                 93.40(3)
_cell_angle_gamma                107.04(4)
_cell_formula_units_Z            2
_cell_length_a                   9.696(3)
_cell_length_b                   11.322(4)
_cell_length_c                   7.076(3)
_cell_volume                     724.5(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    4.4
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             308
_cod_data_source_file            pa0264.cif
_cod_data_source_block           pa0264_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        724(6)
_cod_database_code               2001698
Profile structure refinement of SrCl~2~.2D~2~O by neutron powder diffraction
Möller, H.; Lutz, H. D.; Acta Crystallographica Section C 49 (1993) 944–946; doi:10.1107/S0108270192011806

data_2001699
_publ_section_title
;
 Profile structure refinement of SrCl~2~.2D~2~O by neutron powder
 diffraction
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              944
_journal_page_last               946
_journal_paper_doi               10.1107/S0108270192011806
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Cl2 D4 O2 Sr'
_chemical_formula_weight         198.58
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.5500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6918(4)
_cell_length_b                   6.4070(2)
_cell_length_c                   6.6988(2)
_cell_measurement_temperature    300
_cell_volume                     483.44(3)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.2268
_exptl_crystal_density_diffrn    2.673
_cod_data_source_file            sh1018.cif
_cod_data_source_block           sh1018_structure_1_of_2
_cod_original_cell_volume        483.440(10)
_cod_original_formula_sum        'D4 Cl2 O2 Sr1'
_cod_database_code               2001699
Profile structure refinement of SrCl~2~.2D~2~O by neutron powder diffraction
Möller, H.; Lutz, H. D.; Acta Crystallographica Section C 49 (1993) 944–946; doi:10.1107/S0108270192011806

data_2001700
_publ_section_title
;
 Profile structure refinement of SrCl~2~.2D~2~O by neutron powder
 diffraction
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              944
_journal_page_last               946
_journal_paper_doi               10.1107/S0108270192011806
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Cl2 D4 O2 Sr'
_chemical_formula_weight         198.58
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.978(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7008(4)
_cell_length_b                   6.3697(2)
_cell_length_c                   6.6477(2)
_cell_measurement_temperature    1.5
_cell_volume                     476.32(3)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.2268
_exptl_crystal_density_diffrn    2.713
_cod_data_source_file            sh1018.cif
_cod_data_source_block           sh1018_structure_2_of_2
_cod_original_cell_volume        476.320(10)
_cod_original_formula_sum        'D4 Cl2 O2 Sr1'
_cod_database_code               2001700
Triphenyltin(IV) isobutoxide isobutanol solvate
Reuter, H.; Schröder, D.; Acta Crystallographica Section C 49 (1993) 954–956; doi:10.1107/S0108270192011569

data_2001704
_publ_section_title
;
 Triphenyltin(IV) isobutoxide isobutanol solvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              954
_journal_page_last               956
_journal_paper_doi               10.1107/S0108270192011569
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C22 H24 O1 Sn1,C4 H10 O1'
_chemical_formula_sum            'C26 H34 O2 Sn'
_chemical_formula_weight         497.22
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 122.510(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.863(3)
_cell_length_b                   15.751(3)
_cell_length_c                   11.940(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213.0(10)
_cell_measurement_theta_max      13.54
_cell_measurement_theta_min      8.13
_cell_volume                     2357.2(9)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2152
_diffrn_reflns_theta_max         24.96
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       Transparent
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         <=0.778
_refine_diff_density_min         -1.276
_refine_ls_goodness_of_fit_obs   1.029
_refine_ls_hydrogen_treatment    'refU, common U with restraints'
_refine_ls_number_parameters     261
_refine_ls_number_reflns         2152
_refine_ls_R_factor_obs          0.023
_refine_ls_shift/esd_max         <=0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      'see text'
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          2101
_reflns_number_total             2152
_reflns_observed_criterion       F~o~>=4\s(F~o~)
_cod_data_source_file            sh1008.cif
_cod_data_source_block           sh1008_structure_1_of_1
_cod_original_cell_volume        2357.9(4)
_cod_original_formula_sum        'C26 H34 O2 Sn1'
_cod_database_code               2001704
On the structure of 9-amino-2,7-di-<i>tert</i>-butylacridine
Marsh, R. E.; Acta Crystallographica Section C 49 (1993) 193–; doi:10.1107/S0108270192005201

data_2001717
_publ_section_title
;
 On the structure of 9-amino-2,7-di-<i>tert</i>-butylacridine
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              193
_journal_paper_doi               10.1107/S0108270192005201
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C21 H27 N2,Cl1,H2 O1'
_chemical_formula_sum            'C21 H29 Cl N2 O'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_cod_data_source_file            li1010.cif
_cod_data_source_block           li1010_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30
;
_cod_original_cell_volume        1529.2
_cod_original_formula_sum        'C21 H29 Cl1 N2 O1'
_cod_database_code               2001717
Structure of sinoacutine
Ribár, B.; Kapor, A.; Gašić, O.; Kanyó, I.; Engel, P.; Acta Crystallographica Section C 49 (1993) 978–980; doi:10.1107/S0108270192011417

data_2001719
_publ_section_title
;
 Structure of sinoacutine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              978
_journal_page_last               980
_journal_paper_doi               10.1107/S0108270192011417
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C19 H21 N O4'
_chemical_formula_weight         327.38
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           SHELX76
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.745(5)
_cell_length_b                   11.435(5)
_cell_length_c                   13.003(6)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      6.0
_cell_volume                     1597.7(13)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2785
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  200
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.09
_exptl_crystal_colour            Citrine
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       'Irregular shape'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.21
_refine_diff_density_min         0.20
_refine_ls_goodness_of_fit_obs   0.968
_refine_ls_number_parameters     222
_refine_ls_number_reflns         1389
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_reflns_number_observed          1389
_reflns_number_total             1453
_reflns_observed_criterion       I>3.5\s(I)
_cod_data_source_file            ka1013.cif
_cod_data_source_block           ka1013_structure_1_of_1
_cod_original_cell_volume        1598.0(10)
_cod_database_code               2001719
Structure of 4,9-dibromo-1,6-dioxaspiro[4.4]nona-3,8-diene-2,7-dione, C~7~H~2~Br~2~O~4~
Kožíšek, J.; Dvorský, A.; Végh, D.; Jakubcová, M.; Ječný, J.; Acta Crystallographica Section C 49 (1993) 990–992; doi:10.1107/S0108270192011454

data_2001724
_publ_section_title
;
 Structure of 4,9-dibromo-1,6-dioxaspiro[4.4]nona-3,8-diene-2,7-dione,
 C~7~H~2~Br~2~O~4~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              990
_journal_page_last               992
_journal_paper_doi               10.1107/S0108270192011454
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C7 H2 Br2 O4'
_chemical_formula_weight         309.90
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           ' SHELX76 for C,H and O, and IntTabIV for Br'
_cell_angle_alpha                90.
_cell_angle_beta                 111.28(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.054(3)
_cell_length_b                   16.013(10)
_cell_length_c                   7.480(3)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      16
_cell_volume                     898.9(8)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.143
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1699
_diffrn_reflns_theta_max         64
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.4
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.290
_exptl_crystal_density_meas      2.23(2)
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.26
_refine_ls_goodness_of_fit_obs   2.3
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1287
_refine_ls_R_factor_obs          0.0525
_refine_ls_shift/esd_max         0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0623
_reflns_number_observed          1683
_reflns_number_total             1498
_reflns_observed_criterion       F~o~>5\s(F)
_cod_data_source_file            mu1003.cif
_cod_data_source_block           mu1003_structure_1_of_1
_cod_database_code               2001724
3,3'-Dimethyl-4,4'-bipyridine and 5,5'-dimethyl-4,4'-bipyrimidine
Gourdon, A.; Acta Crystallographica Section C 49 (1993) 1011–1013; doi:10.1107/S0108270192012460

data_2001735
_publ_section_title
;
 3,3'-Dimethyl-4,4'-bipyridine and 5,5'-dimethyl-4,4'-bipyrimidine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1011
_journal_page_last               1013
_journal_paper_doi               10.1107/S0108270192012460
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C12 H12 N2'
_chemical_formula_weight         184.24
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 109.02(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.492(3)
_cell_length_b                   7.505(5)
_cell_length_c                   9.502(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      14
_cell_measurement_theta_min      11
_cell_volume                     505.1(4)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1877
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         26
_exptl_absorpt_coefficient_mu    0.0682
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_description       'Rectangular plates'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.16
_refine_ls_number_parameters     146
_refine_ls_number_reflns         721
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F=196
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          955
_reflns_number_total             955
_reflns_observed_criterion       F>2\s(F)
_cod_data_source_file            du1007.cif
_cod_data_source_block           du1007_structure_1_of_2
_cod_original_cell_volume        505.1(5)
_cod_database_code               2001735