LMucko/crystallography-open-database huggingface dataset:
Structure of 7-α-hydroxycholesterol
Fujii, Isao; Hirayama, Noriaki; Analytical Sciences: X-ray Structure Analysis Online 19 (2003) x7–x8; doi:10.2116/analscix.19.x7

data_1100652
_publ_section_title
;
 Structure of 7-\a-hydroxycholesterol
;
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x7
_journal_page_last               x8
_journal_paper_doi               10.2116/analscix.19.x7
_journal_volume                  19
_journal_year                    2003
_chemical_formula_sum            'C28 H50 O3'
_chemical_formula_weight         434.70
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_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                   14.5558(5)
_cell_length_b                   30.2416(6)
_cell_length_c                   6.2872(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      16.0
_cell_measurement_theta_min      14.0
_cell_volume                     2767.6(2)
_diffrn_measured_fraction_theta_full 0.2869
_diffrn_measured_fraction_theta_max 0.2869
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2759
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       0.015(5)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.546
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2725
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03600(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                1254
_reflns_number_total             902
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C28 H50 O3 '
_cod_database_code               1100652
Crystal Structure of a Fluoroquinolone Antibiotic, Enoxacin
Yoon, I.; Park, K.-M.; Bark, K.-M.; Yang, M. S.; Lee, S. S.; Analytical Sciences: X-ray Structure Analysis Online 19 (2003) x11–x12; doi:10.2116/analscix.19.x11

data_1100654
_publ_section_title
;
 Crystal Structure of a Fluoroquinolone Antibiotic, Enoxacin
;
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x11
_journal_page_last               x12
_journal_paper_doi               10.2116/analscix.19.x11
_journal_volume                  19
_journal_year                    2003
_chemical_formula_moiety         'C31 H44 F2 N8 O10'
_chemical_formula_sum            'C31 H44 F2 N8 O10'
_chemical_name_common            Enoxacin
_chemical_name_systematic
'1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazin-yl)-1,8-naphthyridine-3-carboxylic acid'
_space_group_IT_number           14
_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                 100.903(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4053(6)
_cell_length_b                   22.1236(16)
_cell_length_c                   17.1548(12)
_cell_volume                     3132.4(4)
_exptl_crystal_density_diffrn    1.541
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_gt          0.224
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1100654
Crystal Structures of Chiral and Racemic 4-Methyl-5-phenyl-1,3-oxazolidine-2-thione
Kitoh, Soh-ichi; Senda, Hitoshi; Kunimoto, Ko-Ki; Analytical Sciences: X-ray Structure Analysis Online 19 (2003) x15–x16; doi:10.2116/analscix.19.x15

data_1100656
_publ_section_title
;
 Crystal Structures of Chiral and Racemic
 4-Methyl-5-phenyl-1,3-oxazolidine-2-thione
;
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x15
_journal_page_last               x16
_journal_paper_doi               10.2116/analscix.19.x15
_journal_volume                  19
_journal_year                    2003
_chemical_formula_moiety         'C10 H11 N O S '
_chemical_formula_sum            'C10 H11 N O S'
_chemical_formula_weight         193.26
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.104(2)
_cell_length_b                   32.447(1)
_cell_length_c                   6.014(1)
_cell_measurement_temperature    123.2
_cell_volume                     1971.7(5)
_diffrn_measured_fraction_theta_full 0.9514
_diffrn_measured_fraction_theta_max 0.9514
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10642
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.10
_refine_ls_abs_structure_Flack   0.55(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     324
_refine_ls_number_reflns         2414
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0398
_reflns_number_gt                2361
_reflns_number_total             2518
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21 21 2    '
_cod_original_formula_sum        'C10 H11 N O S '
_cod_database_code               1100656
Crystal Structures of Chiral and Racemic 4-Methyl-5-phenyl-1,3-oxazolidine-2-thione
Kitoh, Soh-ichi; Senda, Hitoshi; Kunimoto, Ko-Ki; Analytical Sciences: X-ray Structure Analysis Online 19 (2003) x15–x16; doi:10.2116/analscix.19.x15

data_1100657
_publ_section_title
;
 Crystal Structures of Chiral and Racemic
 4-Methyl-5-phenyl-1,3-oxazolidine-2-thione
;
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x15
_journal_page_last               x16
_journal_paper_doi               10.2116/analscix.19.x15
_journal_volume                  19
_journal_year                    2003
_chemical_formula_moiety         'C10 H11 N O S '
_chemical_formula_sum            'C10 H11 N O S'
_chemical_formula_weight         193.26
_chemical_melting_point          ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 99.433(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.238(4)
_cell_length_b                   6.0517(8)
_cell_length_c                   11.726(3)
_cell_measurement_temperature    123.2
_cell_volume                     1906.7(6)
_diffrn_measured_fraction_theta_full 0.9575
_diffrn_measured_fraction_theta_max 0.9575
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8854
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     162
_refine_ls_number_reflns         1765
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.0009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0341
_reflns_number_gt                1657
_reflns_number_total             2096
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_formula_sum        'C10 H11 N O S '
_cod_database_code               1100657
Synthesis and Structural Analysis of Tetrathioureacopper(I) Chloride
Lakshmi, S.; Sridhar, M. A.; Prasad, J. S.; Srinivasan, V.; Kandhaswamy, M. A.; Dhandapani, M.; Analytical Sciences: X-ray Structure Analysis Online 19 (2003) x19–x20; doi:10.2116/analscix.19.x19

data_1100659
_publ_section_title
;
 Synthesis and Structural Analysis of Tetrathioureacopper(I) Chloride
;
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x19
_journal_page_last               x20
_journal_paper_doi               10.2116/analscix.19.x19
_journal_volume                  19
_journal_year                    2003
_chemical_formula_moiety         'C3 H12 Cl Cu N6 S3'
_chemical_formula_sum            'C3 H12 Cl Cu N6 S3'
_chemical_name_common
;
Tetrathiourea Copper (II) chloride
;
_chemical_name_systematic
;
Tetrathiourea Copper (II) chloride
;
_space_group_IT_number           92
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.4090(5)
_cell_length_b                   13.4090(5)
_cell_length_c                   13.8100(4)
_cell_volume                     2483.1(1)
_exptl_crystal_density_diffrn    1.751
_refine_ls_R_factor_gt           0.0362
_cod_database_code               1100659
Synthesis, Structure, and Redox Chemistry of Ethenyl and Ethynyl Ferrocene Polyaromatic Dyads
Cuffe, Laurence; Hudson, Richard D. A.; Gallagher, John F.; Jennings, Sarah; McAdam, C. John; Connelly, Rosamond B. T.; Manning, Anthony R.; Robinson, Brian. H.; Simpson, Jim; Organometallics 24 (2005) 2051–2060; doi:10.1021/om0492653

data_1100887
_publ_section_title
;
 Synthesis, Structure, and Redox Chemistry of Ethenyl and Ethynyl
 Ferrocene Polyaromatic Dyads
;
_journal_coden_ASTM              ORGND7
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2051
_journal_page_last               2060
_journal_paper_doi               10.1021/om0492653
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C26 H18 Fe'
_chemical_formula_sum            'C26 H18 Fe'
_chemical_formula_weight         386.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.824(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.265(3)
_cell_length_b                   11.059(4)
_cell_length_c                   22.303(8)
_cell_measurement_reflns_used    4049
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      52.67
_cell_measurement_theta_min      5.19
_cell_volume                     1791.2(10)
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker 1997)'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          '< 0.001'
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1075
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1100887
Mario Nardelli;   () –; doi:

data_1100915
_chemical_formula_analytical     'C15 H22 O3'
_chemical_formula_sum            'C15 H22 O3'
_chemical_formula_weight         250.34
_symmetry_space_group_name_H-M   ' P 21 c n           '
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 90.00(0)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4.00
_cell_length_a                   11.891(6)
_cell_length_b                   11.954(5)
_cell_length_c                   9.387(6)
_cell_volume                     1334.(1)
_computing_publication_material
;
 PARST (Nardelli, 1983); PARSTCIF (Nardelli, 1991)
;
_diffrn_ambient_temperature      ?
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.0851
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_crystal_density_diffrn    1.2462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             544.0
_cod_database_code               1100915
Crystalline state reaction of cobaloxime complexes by x-ray exposure. 1. Direct observation of cobalt-carbon bond cleavage in [(R)-1-cyanoethyl][(S)-(-)-.alpha.-methylbenzylamine] bis(dimethylglyoximato)cobalt(III)
Yuji Ohashi; Kazunori Yanagi; Toshiharu Kurihara; Yoshio Sasada; Yoshiaki Ohgo; Journal of the American Chemical Society 103 (1981) 5805–5812; doi:10.1021/ja00409a031

data_1100918
_publ_section_title
;
Crystalline state reaction of cobaloxime complexes by x-ray exposure. 
1. Direct observation of cobalt-carbon bond cleavage in 
[(R)-1-cyanoethyl][(S)-(-)-.alpha.-methylbenzylamine]
bis(dimethylglyoximato)cobalt(III)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5805
_journal_page_last               5812
_journal_paper_doi               10.1021/ja00409a031
_journal_volume                  103
_journal_year                    1981
_chemical_formula_sum            'C19 H29 Co N6 O4'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.06
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.638
_cell_length_b                   13.833
_cell_length_c                   9.537
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C19 H29 Co1 N6 O4'
_cod_database_code               1100918
data_1100919
_chemical_formula_sum            'C2 O S'
_chemical_formula_weight         18.0218
_space_group_crystal_system      hexagonal
_space_group_IT_number           178
_space_group_name_Hall           'P 61 2 (0 0 5)'
_space_group_name_H-M_alt        'P 61 2 2'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                120.000(10)
_cell_formula_units_Z            6
_cell_length_a                   8.530(10)
_cell_length_b                   8.530(10)
_cell_length_c                   20.370(10)
_cell_measurement_temperature    293
_cell_volume                     1284(3)
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    'xtal GENTAN'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_sigmaI/netI    .094
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            92
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         5.99
_exptl_absorpt_coefficient_mu    2.549
_exptl_crystal_density_diffrn    .56
_exptl_crystal_density_meas      1.234
_exptl_crystal_F_000             216
_refine_diff_density_max         .182
_refine_diff_density_min         -.182
_refine_ls_extinction_coef       5782(1247)
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.42
_refine_ls_goodness_of_fit_ref   .801
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     16
_refine_ls_number_reflns         81
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .055
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          2.032
_refine_ls_shift/su_mean         .272
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .114
_refine_ls_wR_factor_ref         .061
_reflns_d_resolution_high        1.592
_reflns_d_resolution_low         7.376
_reflns_Friedel_coverage         0
_reflns_limit_h_max              2
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                81
_reflns_number_total             92
_reflns_threshold_expression     'F    >  .00 sig(F   )'
_cod_data_source_file            p6122.cif
_cod_data_source_block           p6122
_cod_original_sg_symbol_Hall     p_61_2_(0_0_5)
_cod_original_sg_symbol_H-M      P_61_2_2
_cod_original_formula_sum        'C.5 O.25 S.25'
_cod_original_formula_units_Z    24
_cod_database_code               1100919
data_1100921
_chemical_formula_sum            'C22 H25 Cl N2 O8'
_chemical_name_common            'tetracycline hydrochloride'
_space_group_IT_number           19
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9300
_cell_length_b                   12.7162
_cell_length_c                   15.7085
_cod_duplicate_entry             1000006
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C5 H5 O2 N2'
_cod_database_code               1100921
data_1100923
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H16 N2 S Se2'
_chemical_formula_weight         498.35
_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'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                94.57(4)
_cell_angle_beta                 92.31(4)
_cell_angle_gamma                100.58(4)
_cell_formula_units_Z            4
_cell_length_a                   8.586(8)
_cell_length_b                   15.286(11)
_cell_length_c                   15.606(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     2004(3)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71067
_exptl_absorpt_coefficient_mu    3.804
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.715
_cod_original_formula_sum        'C22 H16 N2 S1 Se2'
_cod_database_code               1100923