LMucko/crystallography-open-database huggingface dataset:
Refinement of the structures of Sr~3~Al~2~O~6~ and the hydrogarnet Sr~3~Al~2~(O~4~D~4~)~3~ by Rietveld analysis of neutron powder diffraction data
Chakoumakos, B. C.; Lager, G. A.; Fernandez-Baca, J. A.; Acta Crystallographica Section C 48 (1992) 414–419; doi:10.1107/S0108270191010211

data_2000992
_publ_section_title
;
 Refinement of the structures of Sr~3~Al~2~O~6~ and the hydrogarnet
 Sr~3~Al~2~(O~4~D~4~)~3~ by Rietveld analysis of neutron powder
 diffraction data
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              414
_journal_page_last               419
_journal_paper_doi               10.1107/S0108270191010211
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Al2 D12 O12 Sr3'
_chemical_formula_weight         532.98
_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.03190(10)
_cell_length_b                   13.03190(10)
_cell_length_c                   13.03190(10)
_cell_volume                     2213.21(3)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.400
_exptl_crystal_density_diffrn    3.128
_cod_data_source_file            st0526.cif
_cod_data_source_block           st0526b
_cod_original_cell_volume        2213.2(2)
_cod_database_code               2000992
Structure of sodium perbromate monohydrate
Blackburn, A. C.; Gallucci, J. C.; Gerkin, R. E.; Reppart, W. J.; Acta Crystallographica Section C 48 (1992) 419–424; doi:10.1107/S0108270191010818

data_2000993
_publ_section_title
;
 Structure of sodium perbromate monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              419
_journal_page_last               424
_journal_paper_doi               10.1107/S0108270191010818
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'Na1 Br1 O4, H2 O1'
_chemical_formula_sum            'Br H2 Na O5'
_chemical_formula_weight         184.90
_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                 111.193(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7575(19)
_cell_length_b                   5.7373(15)
_cell_length_c                   11.3390(19)
_cell_volume                     955.8(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    8.5157
_exptl_crystal_density_diffrn    2.570
_exptl_crystal_F_000             704
_cod_data_source_file            cr0334.cif
_cod_data_source_block           cr0334a
_cod_original_formula_sum        'H2 Br1 Na1 O5'
_cod_database_code               2000993
Structure of zinc(II), magnesium(II) and manganese(II) bis(phosphoenolpyruvate) dihydrate
Lis, T.; Acta Crystallographica Section C 48 (1992) 424–427; doi:10.1107/S0108270191008958

data_2000994
_publ_section_title
;
 Structure of zinc(II), magnesium(II) and manganese(II)
 bis(phosphoenolpyruvate) dihydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              424
_journal_page_last               427
_journal_paper_doi               10.1107/S0108270191008958
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         '2(C3 H4 O6 P1),H4 O2 Zn1'
_chemical_formula_sum            'C6 H12 O14 P2 Zn'
_chemical_formula_weight         435.47
_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                84.69(7)
_cell_angle_beta                 86.72(6)
_cell_angle_gamma                86.36(7)
_cell_formula_units_Z            1
_cell_length_a                   5.184(3)
_cell_length_b                   5.341(5)
_cell_length_c                   12.124(9)
_cell_volume                     333.1(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.22
_exptl_crystal_density_diffrn    2.171
_exptl_crystal_density_meas      2.17
_exptl_crystal_F_000             220
_cod_data_source_file            mu0276.cif
_cod_data_source_block           mu0276a
_cod_original_cell_volume        333.1(5)
_cod_original_formula_sum        'C6 H12 O14 P2 Zn1'
_cod_database_code               2000994
Structure of zinc(II), magnesium(II) and manganese(II) bis(phosphoenolpyruvate) dihydrate
Lis, T.; Acta Crystallographica Section C 48 (1992) 424–427; doi:10.1107/S0108270191008958

data_2000995
_publ_section_title
;
 Structure of zinc(II), magnesium(II) and manganese(II)
 bis(phosphoenolpyruvate) dihydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              424
_journal_page_last               427
_journal_paper_doi               10.1107/S0108270191008958
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         '2(C3 H4 O6 P1),H4 Mg1 O2'
_chemical_formula_sum            'C6 H12 Mg O14 P2'
_chemical_formula_weight         394.41
_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                85.30(4)
_cell_angle_beta                 86.90(4)
_cell_angle_gamma                86.56(4)
_cell_formula_units_Z            1
_cell_length_a                   5.172(3)
_cell_length_b                   5.333(3)
_cell_length_c                   12.184(6)
_cell_volume                     333.9(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    4.20
_exptl_crystal_density_diffrn    1.961(3)
_exptl_crystal_density_meas      1.91
_exptl_crystal_F_000             202
_cod_data_source_file            mu0276.cif
_cod_data_source_block           mu0276b
_cod_original_cell_volume        333.9(4)
_cod_original_formula_sum        'C6 H12 Mg1 O14 P2'
_cod_database_code               2000995
Structure of zinc(II), magnesium(II) and manganese(II) bis(phosphoenolpyruvate) dihydrate
Lis, T.; Acta Crystallographica Section C 48 (1992) 424–427; doi:10.1107/S0108270191008958

data_2000996
_publ_section_title
;
 Structure of zinc(II), magnesium(II) and manganese(II)
 bis(phosphoenolpyruvate) dihydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              424
_journal_page_last               427
_journal_paper_doi               10.1107/S0108270191008958
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         '2(C3 H4 O6 P1),H4 Mn1 O2'
_chemical_formula_sum            'C6 H12 Mn O14 P2'
_chemical_formula_weight         425.04
_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                83.74(4)
_cell_angle_beta                 86.35(4)
_cell_angle_gamma                85.96(4)
_cell_formula_units_Z            1
_cell_length_a                   5.277(3)
_cell_length_b                   5.443(3)
_cell_length_c                   12.090(6)
_cell_volume                     343.8(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    11.19
_exptl_crystal_density_diffrn    2.053(3)
_exptl_crystal_density_meas      2.04
_exptl_crystal_F_000             215
_cod_data_source_file            mu0276.cif
_cod_data_source_block           mu0276c
_cod_original_cell_volume        343.8(4)
_cod_original_formula_sum        'C6 H12 Mn1 O14 P2'
_cod_database_code               2000996
Structure of [(<i>S</i>)-alaninato]tetraamminecobalt(III) sulfate
Prelesnik, B.; Andjelković, K.; Juranić, N.; Acta Crystallographica Section C 48 (1992) 427–429; doi:10.1107/S0108270191008946

data_2000997
_publ_section_title
;
 Structure of [(<i>S</i>)-alaninato]tetraamminecobalt(III) sulfate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              427
_journal_page_last               429
_journal_paper_doi               10.1107/S0108270191008946
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C3 H18 Co1 N5 O2,O4 S1'
_chemical_formula_sum            'C3 H18 Co N5 O6 S'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.98(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7690(10)
_cell_length_b                   9.0800(10)
_cell_length_c                   12.474(2)
_cell_volume                     1086.2(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.25
_exptl_crystal_density_diffrn    1.90
_cod_data_source_file            mu0224.cif
_cod_data_source_block           mu0224a
_cod_original_cell_volume        1086.3(2)
_cod_original_formula_sum        'C3 H18 Co1 N5 O6 S1'
_cod_database_code               2000997
Structure of <i>nido</i>-[8,8,8-(PMe~2~Ph)~3~-8,7-RhSB~9~H~10~]
Ferguson, G.; Lough, A. J.; Coughlan, S.; Spalding, T. R.; Acta Crystallographica Section C 48 (1992) 440–443; doi:10.1107/S0108270191009721

data_2000998
_publ_section_title
;
 Structure of <i>nido</i>-[8,8,8-(PMe~2~Ph)~3~-8,7-RhSB~9~H~10~]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              440
_journal_page_last               443
_journal_paper_doi               10.1107/S0108270191009721
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C24 H33 P3,H10 B9 Rh1 S1'
_chemical_formula_sum            'C24 H43 B9 P3 Rh S'
_chemical_formula_weight         656.8
_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                 98.210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.794(2)
_cell_length_b                   12.020(3)
_cell_length_c                   17.119(2)
_cell_volume                     3216.6(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.75
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_F_000             1352
_cod_data_source_file            mu0280.cif
_cod_data_source_block           mu0280a
_cod_original_cell_volume        3217(2)
_cod_original_formula_sum        'C24 H43 B9 P3 Rh1 S1'
_cod_database_code               2000998
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-16
;
Structure of the sodium salt of 1,4,5,8-naphthalenetetracarboxylic acid 4,5-anhydride hydrate
Fitzgerald, L. J.; Gallucci, J. C.; Gerkin, R. E.; Acta Crystallographica Section C 48 (1992) 460–465; doi:10.1107/S0108270191010983

data_2000999
_publ_section_title
;
 Structure of the sodium salt of 1,4,5,8-naphthalenetetracarboxylic
 acid 4,5-anhydride hydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              460
_journal_page_last               465
_journal_paper_doi               10.1107/S0108270191010983
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C14 H7 Na O8'
_chemical_formula_weight         326.2
_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                105.88(2)
_cell_angle_beta                 110.290(10)
_cell_angle_gamma                100.89(2)
_cell_formula_units_Z            2
_cell_length_a                   9.520(2)
_cell_length_b                   9.549(3)
_cell_length_c                   7.8600(10)
_cell_volume                     611.9(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.167
_exptl_crystal_density_diffrn    1.77
_exptl_crystal_F_000             332
_cod_data_source_file            st0534.cif
_cod_data_source_block           st0534a
_cod_original_formula_sum        'C14 H7 Na1 O8'
_cod_database_code               2000999
Structures of muscarone iodide and muscarone picrate
Frydenvang, K.; Jensen, B.; Acta Crystallographica Section C 48 (1992) 469–474; doi:10.1107/S0108270191006169

data_2001000
_publ_section_title
;
 Structures of muscarone iodide and muscarone picrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              469
_journal_page_last               474
_journal_paper_doi               10.1107/S0108270191006169
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C9 H18 N1 O2,I1'
_chemical_formula_sum            'C9 H18 I N O2'
_chemical_formula_weight         299.0
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  ' P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.791(2)
_cell_length_b                   13.097(2)
_cell_length_c                   7.4390(9)
_cell_volume                     1246.2(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.516
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_F_000             592
_cod_data_source_file            ab0199.cif
_cod_data_source_block           ab0199a
_cod_original_cell_volume        1246.3(6)
_cod_original_formula_sum        'C9 H18 I1 N1 O2'
_cod_database_code               2001000
Structures of muscarone iodide and muscarone picrate
Frydenvang, K.; Jensen, B.; Acta Crystallographica Section C 48 (1992) 469–474; doi:10.1107/S0108270191006169

data_2001001
_publ_section_title
;
 Structures of muscarone iodide and muscarone picrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              469
_journal_page_last               474
_journal_paper_doi               10.1107/S0108270191006169
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C9 H18 N1 O2,C6 H2 N3 O7'
_chemical_formula_sum            'C15 H20 N4 O9'
_chemical_formula_weight         400.3
_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                91.02(2)
_cell_angle_beta                 104.76(3)
_cell_angle_gamma                90.37(3)
_cell_formula_units_Z            4
_cell_length_a                   6.584(3)
_cell_length_b                   23.127(6)
_cell_length_c                   11.962(3)
_cell_volume                     1760.9(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.118
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_F_000             840
_cod_data_source_file            ab0199.cif
_cod_data_source_block           ab0199b
_cod_original_cell_volume        1761(2)
_cod_database_code               2001001
Structure of 9α,19-dihydroxy-4-androstene-3,17-dione
Dastidar, P.; Shankar, V. N.; Madyastha, K. M.; Guru Row, T. N.; Acta Crystallographica Section C 48 (1992) 486–488; doi:10.1107/S0108270191009319

data_2001002
_publ_section_title
;
 Structure of 9\a,19-dihydroxy-4-androstene-3,17-dione
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              486
_journal_page_last               488
_journal_paper_doi               10.1107/S0108270191009319
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C19 H26 O4'
_chemical_formula_weight         318.41
_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                   10.5910(10)
_cell_length_b                   11.1330(10)
_cell_length_c                   13.657(2)
_cell_volume                     1610.3(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.085
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      1.301
_exptl_crystal_F_000             688
_cod_data_source_file            al0474.cif
_cod_data_source_block           al0474a
_cod_original_cell_volume        1610.29
_cod_database_code               2001002
Front strain in the structure of 2-benzylidene-1,1,3,3-tetramethylindan, a sterically congested styrene
Polborn, K.; Knorr, R.; Böhrer, P.; Acta Crystallographica Section C 48 (1992) 490–492; doi:10.1107/S0108270191008466

data_2001003
_publ_section_title
;
 Front strain in the structure of
 2-benzylidene-1,1,3,3-tetramethylindan, a sterically congested styrene
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              490
_journal_page_last               492
_journal_paper_doi               10.1107/S0108270191008466
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C20 H22'
_chemical_formula_weight         262.4
_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                 95.61(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.331(3)
_cell_length_b                   21.731(6)
_cell_length_c                   8.804(3)
_cell_volume                     1586.3(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.057
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_F_000             568
_cod_data_source_file            mu0272.cif
_cod_data_source_block           mu0272a
_cod_original_cell_volume        1586
_cod_database_code               2001003
<i>N</i>-Methyl- und <i>N</i>-Ethoxycarbonyl-substituierter Phosphor-Hydrazin-Heterocyclus mit Twist-Konformation
Engelhardt, U.; Simon, A.; Acta Crystallographica Section C 48 (1992) 495–498; doi:10.1107/S0108270191009940

data_2001004
_publ_section_title
;
 <i>N</i>-Methyl- und <i>N</i>-Ethoxycarbonyl-substituierter
 Phosphor-Hydrazin-Heterocyclus mit Twist-Konformation
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              495
_journal_page_last               498
_journal_paper_doi               10.1107/S0108270191009940
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C15 H21 N4 O7 P'
_chemical_formula_weight         400.28
_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                69.820(10)
_cell_angle_beta                 86.380(10)
_cell_angle_gamma                84.970(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6460(10)
_cell_length_b                   10.1320(10)
_cell_length_c                   11.765(2)
_cell_volume                     963.0(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.18
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             420
_cod_data_source_file            bx0557.cif
_cod_data_source_block           bx0557a
_cod_original_cell_volume        963.0(4)
_cod_original_formula_sum        'C15 H21 N4 O7 P1'
_cod_database_code               2001004
Structure of the head-to-tail <i>cis</i>-<i>anti</i>-<i>cis</i> photodimer of 2-methylbenzo[<i>b</i>]thiophene 1,1-dioxide
Olivé, J. L.; Saaedan, A.; El Amoudi, M. S.; Geneste, P.; Rambaud, J.; Declercq, J.-P.; Acta Crystallographica Section C 48 (1992) 501–503; doi:10.1107/S0108270191009198

data_2001005
_publ_section_title
;
 Structure of the head-to-tail <i>cis</i>-<i>anti</i>-<i>cis</i>
 photodimer of 2-methylbenzo[<i>b</i>]thiophene 1,1-dioxide
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              501
_journal_page_last               503
_journal_paper_doi               10.1107/S0108270191009198
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C18 H16 O4 S2'
_chemical_formula_weight         360.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.13(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9180(10)
_cell_length_b                   12.2700(10)
_cell_length_c                   9.2830(10)
_cell_volume                     764.14(17)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    3.29
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_F_000             376
_cod_data_source_file            al0473.cif
_cod_data_source_block           al0473a
_cod_original_cell_volume        764.1(2)
_cod_database_code               2001005