LMucko/crystallography-open-database huggingface dataset:
2-Aminoanthraquinone
Janczak, J.; Acta Crystallographica Section C 51 (1995) 1381–1382; doi:10.1107/S0108270194014885

data_2003684
_publ_section_title
;
 2-Aminoanthraquinone
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1381
_journal_page_last               1382
_journal_paper_doi               10.1107/S0108270194014885
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C14 H9 N O2'
_chemical_formula_weight         223.2
_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_type_scat_source           'SHELXTL/PC (Sheldrick, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 98.54(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.082(2)
_cell_length_b                   3.954(1)
_cell_length_c                   16.103(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295
_cell_measurement_theta_max      35
_cell_measurement_theta_min      20
_cell_volume                     508.9(2)
_diffrn_measurement_device
'Kuma KM-4 computer-controlled four-circle \k-axi'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1664
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      1.45
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.55
_refine_ls_number_parameters     103
_refine_ls_number_reflns         704
_refine_ls_R_factor_obs          0.0616
_refine_ls_shift/esd_max         0.017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0563
_reflns_number_observed          704
_reflns_number_total             936
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ka1101.cif
_cod_data_source_block           ka1101a
_cod_original_cell_volume        508.9
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003684
An Enantiopure Isobornylsulfinylcyclohexene Derivative, C~19~H~30~O~5~S
Adams, H.; Bailey, N. A.; Jones, D. N.; Aversa, M. C.; Bonaccorsi, P.; Giannetto, P.; Acta Crystallographica Section C 51 (1995) 1357–1359; doi:10.1107/S0108270195000746

data_2003711
_publ_section_title
;
 An Enantiopure Isobornylsulfinylcyclohexene Derivative,
 C~19~H~30~O~5~S
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1357
_journal_page_last               1359
_journal_paper_doi               10.1107/S0108270195000746
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C19 H30 O5 S'
_chemical_formula_weight         370.51
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.755(5)
_cell_length_b                   7.068(7)
_cell_length_c                   40.62(5)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    288
_cell_measurement_theta_max      7
_cell_measurement_theta_min      2
_cell_volume                     1939(3)
_diffrn_measurement_device       'Nicolet R3'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            3655
_diffrn_reflns_theta_max         20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  300
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_size_rad          0.4?
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.710
_refine_ls_hydrogen_treatment    'refxyz using a riding mode'
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1567
_refine_ls_R_factor_obs          0.0766
_refine_ls_shift/esd_max         0.013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0773
_reflns_number_observed          1567
_reflns_number_total             2241
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            na1130.cif
_cod_data_source_block           na1130a
_cod_original_formula_sum        'C19 H30 O5 S1'
_cod_database_code               2003711
4-Méthyl-1,2,4-triazolidine-3,5-dione (Méthylurazole)
Tenon, J. A.; Carles, M.; Aycard, J.-P.; Acta Crystallographica Section C 51 (1995) 1440–1442; doi:10.1107/S0108270195000199

data_2003716
_publ_section_title
;
 4-M\'ethyl-1,2,4-triazolidine-3,5-dione (M\'ethylurazole)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1440
_journal_page_last               1442
_journal_paper_doi               10.1107/S0108270195000199
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
' produit Aldrich, recristallis\'e en refroidissant \`a 253 K'
_chemical_formula_moiety         'C3 H5 N3 O2'
_chemical_formula_sum            'C3 H5 N3 O2'
_chemical_formula_weight         115.09
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   9.891(2)
_cell_length_b                   6.492(1)
_cell_length_c                   14.840(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.93
_cell_measurement_theta_min      10.52
_cell_volume                     952.9(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1124
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       rectangulaire
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.30(2)
_refine_diff_density_min         -0.36(2)
_refine_ls_extinction_method     aucune
_refine_ls_goodness_of_fit_obs   1.01
_refine_ls_number_parameters     73
_refine_ls_number_reflns         703
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          703
_reflns_number_total             931
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1153.cif
_cod_data_source_block           pa1153a
_cod_original_cell_volume        952.9(2)
_cod_database_code               2003716
2,3-Diphenylmaleic Anhydride, an Analogue of <i>cis</i>-Stilbene
Yoon, M.; Kim, Y. H.; Cho, D. W.; Suh, I.-H.; Lee, J.-H.; Ryu, B.-Y.; Park, J.-R.; Acta Crystallographica Section C 51 (1995) 1374–1377; doi:10.1107/S0108270194013892

data_2003725
_publ_section_title
;
 2,3-Diphenylmaleic Anhydride, an Analogue of <i>cis</i>-Stilbene
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1374
_journal_page_last               1377
_journal_paper_doi               10.1107/S0108270194013892
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        Acetone
_chemical_formula_sum            'C16 H10 O3'
_chemical_formula_weight         250.26
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.959(3)
_cell_length_b                   13.339(3)
_cell_length_c                   19.684(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      13.2
_cell_measurement_theta_min      9.8
_cell_volume                     4978.0(15)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  none
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3877
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.0897
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     423
_refine_ls_number_reflns         2574
_refine_ls_R_factor_obs          0.0657
_refine_ls_shift/esd_max         0.049
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0657
_reflns_number_observed          2574
_reflns_number_total             3861
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            ta1003.cif
_cod_data_source_block           ta1003a
_cod_original_cell_volume        4977.8(5)
_cod_database_code               2003725
(±)-3,4-Bis(4-methylphenyl)-1,6-diphenyl-1,6-hexanedione
Chen, C.-F.; Xu, J.-H.; Zhu, Y.; Liu, Y.-C.; Acta Crystallographica Section C 51 (1995) 1712–1714; doi:10.1107/S0108270195000850

data_2003765
_publ_section_title
;
 (+-)-3,4-Bis(4-methylphenyl)-1,6-diphenyl-1,6-hexanedione
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1712
_journal_page_last               1714
_journal_paper_doi               10.1107/S0108270195000850
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        Recrystallized
_chemical_formula_sum            'C32 H30 O2'
_chemical_formula_weight         446.6
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                114.5(2)
_cell_angle_beta                 101.8(1)
_cell_angle_gamma                93.3(2)
_cell_formula_units_Z            2
_cell_length_a                   11.011(2)
_cell_length_b                   11.395(2)
_cell_length_c                   11.491(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      32
_cell_measurement_theta_min      18
_cell_volume                     1268(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3826
_diffrn_reflns_theta_max         58
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.52
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   'empirical, based on \y scans'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.12
_refine_ls_goodness_of_fit_obs   0.854
_refine_ls_hydrogen_treatment    'fixed B~iso~'
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3238
_refine_ls_R_factor_obs          0.069
_refine_ls_shift/esd_max         0.12
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          3238
_reflns_number_total             3215
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            cr1131.cif
_cod_data_source_block           cr1131a
_cod_original_cell_volume        1267.7
_cod_database_code               2003765
Diphenylarsenic(III) Iodide
Begley, M. J.; Sowerby, D. B.; Silaghi-Dumitrescu, L.; Acta Crystallographica Section C 51 (1995) 1632–1634; doi:10.1107/S0108270195001466

data_2003811
_publ_section_title
;
 Diphenylarsenic(III) Iodide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1632
_journal_page_last               1634
_journal_paper_doi               10.1107/S0108270195001466
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_sum            'C12 H10 As I'
_chemical_formula_weight         356.1
_space_group_IT_number           14
_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           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 91.38(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.002(6)
_cell_length_b                   8.857(4)
_cell_length_c                   12.246(5)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     1193.0(10)
_diffrn_measurement_device       'Hilger Y290'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2259
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.4
_exptl_absorpt_correction_T_max  0.23
_exptl_absorpt_correction_T_min  0.14
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1755
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      ' Weights: 4 parameter Chebyshev polynomial'
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1755
_reflns_number_total             2259
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1163.cif
_cod_data_source_block           mu1163a
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2003811
1-Diphenylphosphino-1,2-dicarba-<i>closo</i>-dodecaborane(12) at 153 K
Kivekäs, R.; Teixidor, F.; Viñas, C.; Nuñez, R.; Acta Crystallographica Section C 51 (1995) 1868–1870; doi:10.1107/S0108270195002605

data_2003852
_publ_section_title
;
 1-Diphenylphosphino-1,2-dicarba-<i>closo</i>-dodecaborane(12) at 153 K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1868
_journal_page_last               1870
_journal_paper_doi               10.1107/S0108270195002605
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_sum            'C14 H21 B10 P'
_chemical_formula_weight         328.39
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.037(3)
_cell_length_b                   8.769(4)
_cell_length_c                   12.804(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153
_cell_measurement_theta_max      15.1
_cell_measurement_theta_min      10.2
_cell_volume                     1800.6(10)
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1119
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        -0.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.14
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   'empirical, \y scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.5
_refine_diff_density_min         -0.4
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.253
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     139
_refine_ls_number_reflns         958
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.22
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      '\w = 1/\s^2^(F)'
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          958
_reflns_number_total             1119
_reflns_observed_criterion       F>2\s(F)
_cod_data_source_file            ab1245.cif
_cod_data_source_block           ab1245a
_cod_original_cell_volume        1801.0(10)
_cod_database_code               2003852
On the Structure of (13-Methyl-1,4,7,8,13,13b-hexahydro[1',2']oxazepino[2',3':1,2]pyrido[3,4-<i>b</i>]indol-1-yl)methanol
Marsh, R. E.; Acta Crystallographica Section C 51 (1995) 1957–1958; doi:10.1107/S0108270195006032

data_2003881
_publ_section_title
;On the Structure of
 (13-Methyl-1,4,7,8,13,13b-hexahydro[1',2']oxazepino[2',3':1,2]pyrido[3,4-<i>b</i>]indol-1-yl)methanol
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1957
_journal_page_last               1958
_journal_paper_doi               10.1107/S0108270195006032
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H20 N2 O2'
_chemical_formula_weight         284.359
_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                 103.16(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.499(4)
_cell_length_b                   6.2149(9)
_cell_length_c                   26.45(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      23.83
_cell_volume                     2961.1(14)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.638
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2757
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.50
_cod_data_source_file            cr1197.cif
_cod_data_source_block           cr1197a
_cod_original_cell_volume        2961.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003881