LMucko/crystallography-open-database huggingface dataset:
Structure of 2,4,6-trinitro-8,10-dipropionyl-2,4,6,8,10-pentaazabicyclo[5.3.0]decane
Flippen-Anderson, J. L.; George, C.; Gilardi, R.; Acta Crystallographica Section C 48 (1992) 1530–1531; doi:10.1107/S0108270191015123

data_2000714
_publ_section_title
;
 Structure of
 2,4,6-trinitro-8,10-dipropionyl-2,4,6,8,10-pentaazabicyclo[5.3.0]decane
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1530
_journal_page_last               1531
_journal_paper_doi               10.1107/S0108270191015123
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C11 H18 N8 O8'
_chemical_formula_sum            'C11 H18 N8 O8'
_chemical_formula_weight         390.3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.552(2)
_cell_length_b                   25.794(6)
_cell_length_c                   19.412(5)
_cell_volume                     3280.7(15)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.12
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             1632
_cod_data_source_file            hh0579.cif
_cod_data_source_block           hh0579a
_cod_original_cell_volume        3281(2)
_cod_database_code               2000714
Structure of 6,8-diacetyl-2,4-dinitro-2,4,6,8-tetraazabicyclo[3.3.0]octane
Gilardi, R.; George, C.; Flippen-Anderson, J. L.; Acta Crystallographica Section C 48 (1992) 1532–1533; doi:10.1107/S0108270191014968

data_2000715
_publ_section_title
;
 Structure of
 6,8-diacetyl-2,4-dinitro-2,4,6,8-tetraazabicyclo[3.3.0]octane
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1532
_journal_page_last               1533
_journal_paper_doi               10.1107/S0108270191014968
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C8 H12 N6 O6'
_chemical_formula_weight         288.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4820(10)
_cell_length_b                   11.844(2)
_cell_length_c                   11.943(2)
_cell_volume                     1199.8(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.15
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             600
_cod_data_source_file            hh0606.cif
_cod_data_source_block           hh0606a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
;
_cod_original_cell_volume        1199.8(4)
_cod_database_code               2000715
Structure of a chiral bicyclic β-hydroxyphosphonamide - an asymmetric olefination intermediate, C~25~H~41~N~2~O~2~P
Bélanger-Gariépy, F.; Bennani, Y. L.; Beaudoin, S.; Hanessian, S.; Acta Crystallographica Section C 48 (1992) 1533–1535; doi:10.1107/S0108270191014671

data_2000716
_publ_section_title
;
 Structure of a chiral bicyclic \b-hydroxyphosphonamide - an asymmetric
 olefination intermediate, C~25~H~41~N~2~O~2~P
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1533
_journal_page_last               1535
_journal_paper_doi               10.1107/S0108270191014671
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C25 H41 N2 O2 P1'
_chemical_formula_sum            'C25 H41 N2 O2 P'
_chemical_formula_weight         432.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.636(2)
_cell_length_b                   12.7590(10)
_cell_length_c                   18.185(2)
_cell_volume                     2467.8(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    1.138
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             944
_cod_data_source_file            cd0065.cif
_cod_data_source_block           cd0065a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
;
_cod_original_cell_volume        2467.8(5)
_cod_original_formula_sum        'C25 H41 N2 O2 P1'
_cod_database_code               2000716
Structure of a chiral bicyclic β-hydroxyphosphonamide - a product of kinetic resolution in an olefination reaction, C~22~H~35~N~2~O~2~P
Simard, M.; Beaudoin, S.; Hanessian, S.; Acta Crystallographica Section C 48 (1992) 1535–1537; doi:10.1107/S0108270191014695

data_2000717
_publ_section_title
;
 Structure of a chiral bicyclic \b-hydroxyphosphonamide - a product of
 kinetic resolution in an olefination reaction, C~22~H~35~N~2~O~2~P
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1535
_journal_page_last               1537
_journal_paper_doi               10.1107/S0108270191014695
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C22 H35 N2 O2 P1'
_chemical_formula_sum            'C22 H35 N2 O2 P'
_chemical_formula_weight         390.51
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.29(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.101(3)
_cell_length_b                   8.612(6)
_cell_length_c                   13.790(5)
_cell_volume                     1080.0(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.14
_exptl_crystal_density_diffrn    1.201
_cod_data_source_file            cd0066.cif
_cod_data_source_block           cd0066a
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C22 H35 N2 O2 P1'
_cod_database_code               2000717
Methyl 8-[(2,7-dimethoxynaphthyl)ethynyl]-7-methoxy-2-naphthoate
Prince, P.; Fronczek, F. R.; Gandour, R. D.; Acta Crystallographica Section C 48 (1992) 1538–1540; doi:10.1107/S0108270191014786

data_2000718
_publ_section_title
;
 Methyl 8-[(2,7-dimethoxynaphthyl)ethynyl]-7-methoxy-2-naphthoate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1538
_journal_page_last               1540
_journal_paper_doi               10.1107/S0108270191014786
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C27 H22 O5'
_chemical_formula_weight         426.5
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.703(2)
_cell_length_b                   9.122(2)
_cell_length_c                   18.028(2)
_cell_volume                     2153.3(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.697
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             896
_cod_data_source_file            st0562.cif
_cod_data_source_block           st0562a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        2153.20(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2000718
Structure of 5,7,12,14-tetrahydroquinolino[2,3-<i>b</i>]acridine-7,14-dithione
Mizuguchi, J.; Rihs, G.; Acta Crystallographica Section C 48 (1992) 1553–1555; doi:10.1107/S0108270192004475

data_2000724
_publ_section_title
;
 Structure of
 5,7,12,14-tetrahydroquinolino[2,3-<i>b</i>]acridine-7,14-dithione
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1553
_journal_page_last               1555
_journal_paper_doi               10.1107/S0108270192004475
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C20 H12 N2 S2'
_chemical_formula_weight         344.45
_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           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 109.060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6570(10)
_cell_length_b                   5.1200(10)
_cell_length_c                   14.813(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     763.9(2)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1827
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.11
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      1.497
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.371
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1285
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          1285
_reflns_number_total             1539
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            se1004.cif
_cod_data_source_block           se1004a
_cod_depositor_comments
;
Commenting out the aparently ingorrect symmetry operators:

_cod_original_cell_volume        763.9(4)
_cod_database_code               2000724
Single-crystal structure of BaSm~2~S~4~
Carpenter, J. D.; Hwu, S.-J.; Acta Crystallographica Section C 48 (1992) 1164–1167; doi:10.1107/S010827019101418X

data_2000733
_publ_section_title
;
 Single-crystal structure of BaSm~2~S~4~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1164
_journal_page_last               1167
_journal_paper_doi               10.1107/S010827019101418X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Ba S4 Sm2'
_chemical_formula_weight         566.28
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.262(3)
_cell_length_b                   4.121(3)
_cell_length_c                   14.713(2)
_cell_volume                     743.5(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    21.874
_exptl_crystal_density_diffrn    5.06
_exptl_crystal_F_000             976
_cod_data_source_file            st0546.cif
_cod_data_source_block           st0546a
_cod_original_formula_sum        'Ba1 S4 Sm2'
_cod_database_code               2000733
Structure of nonasilver sodium <i>cyclo</i>-octaphosphate dinitrate tetrahydrate: Ag~9~NaP~8~O~24~(NO~3~)~2~.4H~2~O
Averbuch-Pouchot, M.-T.; Durif, A.; Acta Crystallographica Section C 48 (1992) 1173–1176; doi:10.1107/S0108270191014543

data_2000734
_publ_section_title
;
 Structure of nonasilver sodium <i>cyclo</i>-octaphosphate dinitrate
 tetrahydrate: Ag~9~NaP~8~O~24~(NO~3~)~2~.4H~2~O
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1173
_journal_page_last               1176
_journal_paper_doi               10.1107/S0108270191014543
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'Ag9 Na1 O24 P8,2(N1 O3),4(H2 O1)'
_chemical_formula_sum            'Ag9 H8 N2 Na O34 P8'
_chemical_formula_weight         1821.638
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.254(5)
_cell_length_b                   7.5430(10)
_cell_length_c                   23.465(5)
_cell_volume                     3054(2)
_diffrn_radiation_type           Ag
_diffrn_radiation_wavelength     0.5608
_exptl_absorpt_coefficient_mu    3.086
_exptl_crystal_density_diffrn    3.961
_exptl_crystal_F_000             3392
_cod_data_source_file            pa0262.cif
_cod_data_source_block           pa0262a
_cod_original_formula_sum        'Ag9 H8 N2 Na1 O34 P8'
_cod_database_code               2000734
_cod_duplicate_entry 1007200
Structure of dibismuth vanadate Bi~2~VO~5.5~
Touboul, M.; Lokaj, J.; Tessier, L.; Kettman, V.; Vrabel, V.; Acta Crystallographica Section C 48 (1992) 1176–1179; doi:10.1107/S010827019101421X

data_2000735
_publ_section_title
;
 Structure of dibismuth vanadate Bi~2~VO~5.5~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1176
_journal_page_last               1179
_journal_paper_doi               10.1107/S010827019101421X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'Bi2 O2.75,O2.75 V1'
_chemical_formula_sum            'Bi2 O5.5 V'
_chemical_formula_weight         556.9
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.598(2)
_cell_length_b                   15.292(9)
_cell_length_c                   5.532(2)
_cell_volume                     473.6(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    75.75
_exptl_crystal_density_diffrn    7.808
_exptl_crystal_F_000             932
_cod_data_source_file            du0318.cif
_cod_data_source_block           du0318a
_cod_original_cell_volume        473.6
_cod_original_formula_sum        'Bi2 O5.5 V1'
_cod_database_code               2000735
Structure of Sn~0.854~Mo~6~S~8~
Le Lay, L.; Powell, D. R.; Willis, T. C.; Acta Crystallographica, Section C: Crystal Structure Communications 48 (1992) 1179–1182; doi:10.1107/S0108270191014609

data_2000736
_publ_section_title
;
 Structure of Sn~0.854~Mo~6~S~8~
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   7
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              1179
_journal_page_last               1182
_journal_paper_doi               10.1107/S0108270191014609
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Mo6 S8 Sn0.854'
_chemical_formula_weight         933.5
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-P 3*'
_space_group_name_H-M_alt        'R -3 :R'
_cell_angle_alpha                89.47(2)
_cell_angle_beta                 89.47(2)
_cell_angle_gamma                89.47(2)
_cell_formula_units_Z            1
_cell_length_a                   6.5100(10)
_cell_length_b                   6.5100(10)
_cell_length_c                   6.5100(10)
_cell_volume                     275.86(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    9.777
_exptl_crystal_density_diffrn    5.619
_exptl_crystal_F_000             422.70
_cod_data_source_file            cr0368.cif
_cod_data_source_block           cr0368a
_cod_database_code               2000736
The synthesis and crystal structure of LaHSe~2~O~6~, a layered anhydrous selenite
Morris, R.; Harrison, W. T. A.; Stucky, G. D.; Cheetham, A. K.; Acta Crystallographica Section C 48 (1992) 1182–1185; doi:10.1107/S0108270191014300

data_2000737
_publ_section_title
;
 The synthesis and crystal structure of LaHSe~2~O~6~, a layered
 anhydrous selenite
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1182
_journal_page_last               1185
_journal_paper_doi               10.1107/S0108270191014300
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'H La O6 Se2'
_chemical_formula_weight         393.83
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2bc -2c'
_symmetry_space_group_name_H-M   'P c 21 b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.139(6)
_cell_length_b                   19.008(9)
_cell_length_c                   8.469(9)
_cell_volume                     1149.2(16)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    19.901
_exptl_crystal_density_diffrn    4.552
_exptl_crystal_F_000             1392
_cod_data_source_file            cr0356.cif
_cod_data_source_block           cr0356a
_cod_original_cell_volume        1149.2
_cod_original_formula_sum        'H1 La1 O6 Se2'
_cod_database_code               2000737
The structure of hexaaquaaluminium(III) bromate trihydrate, [Al(H~2~O)~6~](BrO~3~)~3~.3H~2~O
Blackburn, A. C.; Gallucci, J. C.; Gerkin, R. E.; Acta Crystallographica Section C 48 (1992) 1185–1188; doi:10.1107/S0108270191014804

data_2000738
_publ_section_title
;
 The structure of hexaaquaaluminium(III) bromate trihydrate,
 [Al(H~2~O)~6~](BrO~3~)~3~.3H~2~O
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1185
_journal_page_last               1188
_journal_paper_doi               10.1107/S0108270191014804
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Al Br3 H18 O18'
_chemical_formula_weight         572.84
_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                106.58(2)
_cell_angle_beta                 100.42(2)
_cell_angle_gamma                113.01(2)
_cell_formula_units_Z            2
_cell_length_a                   9.536(2)
_cell_length_b                   11.095(4)
_cell_length_c                   9.291(2)
_cell_volume                     818.2(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    7.458
_exptl_crystal_density_diffrn    2.33
_exptl_crystal_F_000             560
_cod_data_source_file            cr0351.cif
_cod_data_source_block           cr0351a
_cod_original_cell_volume        818.1(4)
_cod_original_formula_sum        'Al1 Br3 H18 O18'
_cod_database_code               2000738
Structure of [ThCl(OH)(OH~2~)~6~]~2~Cl~4~.18-crown-6.2H~2~O
Rogers, R. D.; Bond, A. H.; Acta Crystallographica Section C 48 (1992) 1199–1201; doi:10.1107/S0108270191014142

data_2000739
_publ_section_title
;
 Structure of [ThCl(OH)(OH~2~)~6~]~2~Cl~4~.18-crown-6.2H~2~O
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1199
_journal_page_last               1201
_journal_paper_doi               10.1107/S0108270191014142
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C12 H24 O6,2(Cl1 H13 O7 Th1),4Cl,2(H2 O1)'
_chemical_formula_sum            'C12 H54 Cl6 O22 Th2'
_chemical_formula_weight         1227.3
_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                74.01(2)
_cell_angle_beta                 67.36(2)
_cell_angle_gamma                77.02(2)
_cell_formula_units_Z            1
_cell_length_a                   9.227(3)
_cell_length_b                   10.599(3)
_cell_length_c                   11.089(2)
_cell_volume                     953.5(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    8.55
_exptl_crystal_density_diffrn    2.14
_exptl_crystal_F_000             580
_cod_data_source_file            cd0073.cif
_cod_data_source_block           cd0073a
_cod_depositor_comments
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 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2016-12-23
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_cod_original_cell_volume        953.6
_cod_database_code               2000739