LMucko/crystallography-open-database huggingface dataset:
Structural studies on monohalogenated derivatives of the phytohormone indole-3-acetic acid (auxin)
Nigović, B.; Kojić-Prodić, B.; Antolić, S.; Tomić, S.; Puntarec, V.; Cohen, J. D.; Acta Crystallographica Section B 52 (1996) 332–343; doi:10.1107/S010876819500838X

data_2101508
_publ_section_title
;
 Structural studies on monohalogenated derivatives of the phytohormone
 indole-3-acetic acid (auxin)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              332
_journal_page_last               343
_journal_paper_doi               10.1107/S010876819500838X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H8 Br N O2'
_chemical_formula_weight         254.08
_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                116.02(3)
_cell_angle_beta                 92.67(5)
_cell_angle_gamma                100.12(4)
_cell_formula_units_Z            2
_cell_length_a                   5.645(3)
_cell_length_b                   9.713(4)
_cell_length_c                   10.019(4)
_cell_volume                     481.2(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.20
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_F_000             252
_cod_data_source_file            se0178.cif
_cod_data_source_block           se0178e
_cod_original_cell_volume        481.2(5)
_cod_original_formula_sum        'C10 H8 Br1 N1 O2'
_cod_database_code               2101508
A synchrotron X-ray study of the electron density in <i>C</i>-type rare earth oxides
Maslen, E. N.; Streltsov, V. A.; Ishizawa, N.; Acta Crystallographica Section B 52 (1996) 414–422; doi:10.1107/S0108768195013371

data_2101512
_publ_section_title
;
 A synchrotron X-ray study of the electron density in <i>C</i>-type
 rare earth oxides
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              414
_journal_page_last               422
_journal_paper_doi               10.1107/S0108768195013371
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'Ho2 O3'
_chemical_formula_sum            'Ho2 O3'
_chemical_formula_weight         377.86
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   10.6050(10)
_cell_length_b                   10.6050(10)
_cell_length_c                   10.6050(10)
_cell_volume                     1192.70(19)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    52.45
_exptl_crystal_density_diffrn    8.415
_cod_data_source_file            as0696.cif
_cod_data_source_block           as0696a
_cod_original_cell_volume        1193.0(7)
_cod_original_sg_symbol_Hall     '-I 2ac 2ab 3'
_cod_database_code               2101512
A tribenzylidenemethane‒tantalum compound: some experiences with `inversion twinning'
Schaefer, W. P.; Marsh, R. E.; Rodriguez, G.; Bazan, G. C.; Acta Crystallographica Section B 52 (1996) 465–470; doi:10.1107/S0108768195013255

data_2101513
_publ_section_title
;
 A tribenzylidenemethane--tantalum compound: some experiences with
 `inversion twinning'
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              465
_journal_page_last               470
_journal_paper_doi               10.1107/S0108768195013255
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C29 H29 Ta'
_chemical_formula_weight         558.47
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            4
_cell_length_a                   12.681(3)
_cell_length_b                   12.681(3)
_cell_length_c                   16.124(5)
_cell_volume                     2245.5(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.91
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_F_000             1104
_cod_data_source_file            bk0026.cif
_cod_data_source_block           bk0026a
_cod_original_cell_volume        2245.5(7)
_cod_original_formula_sum        'C29 H29 Ta1'
_cod_database_code               2101513
Cation disorder in ferroelectric PbBi~2~Nb~2~O~9~
Srikanth, V.; Idink, H.; White, W. B.; Subbarao, E. C.; Rajagopal, H.; Sequeira, A.; Acta Crystallographica Section B 52 (1996) 432–439; doi:10.1107/S0108768195015072

data_2101514
_publ_section_title
;
 Cation disorder in ferroelectric PbBi~2~Nb~2~O~9~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              432
_journal_page_last               439
_journal_paper_doi               10.1107/S0108768195015072
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Bi2 Nb2 O9 Pb'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'A -2 2a'
_space_group_name_H-M_alt        'A 21 a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.503(4)
_cell_length_b                   5.495(4)
_cell_length_c                   25.531(5)
_cell_volume                     772.0(8)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.216
_cod_data_source_file            br0024.cif
_cod_data_source_block           br0024a
_cod_depositor_comments
;
 Changing the space group from 'P -2 2a' to 'A -2 2a' after consulting
 the original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05
;
_cod_original_formula_sum        'Bi2 Nb2 O9 Pb1'
_cod_database_code               2101514
Cation disorder in ferroelectric PbBi~2~Nb~2~O~9~
Srikanth, V.; Idink, H.; White, W. B.; Subbarao, E. C.; Rajagopal, H.; Sequeira, A.; Acta Crystallographica Section B 52 (1996) 432–439; doi:10.1107/S0108768195015072

data_2101515
_publ_section_title
;
 Cation disorder in ferroelectric PbBi~2~Nb~2~O~9~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              432
_journal_page_last               439
_journal_paper_doi               10.1107/S0108768195015072
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Bi2 Nb2 O9 Pb'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'A -2 2a'
_space_group_name_H-M_alt        'A 21 a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.504(3)
_cell_length_b                   5.487(3)
_cell_length_c                   25.511(5)
_cell_volume                     770.4(6)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.216
_cod_data_source_file            br0024.cif
_cod_data_source_block           br0024b
_cod_depositor_comments
;
 Changing the space group from 'P -2 2a' to 'A -2 2a' after consulting
 the original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05
;
_cod_original_sg_symbol_Hall     'A -2 2a'
_cod_original_sg_symbol_H-M      'A 21 a m'
_cod_original_formula_sum        'Bi2 Nb2 O9 Pb1'
_cod_database_code               2101515
Theoretical and experimental (113 K) electron-density study of lithium bis(tetramethylammonium) hexanitrocobaltate(III)
Bianchi, R.; Gatti, C.; Adovasio, V.; Nardelli, M.; Acta Crystallographica Section B 52 (1996) 471–478; doi:10.1107/S0108768195016879

data_2101523
_publ_section_title
;
 Theoretical and experimental (113 K) electron-density study of lithium
 bis(tetramethylammonium) hexanitrocobaltate(III)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              471
_journal_page_last               478
_journal_paper_doi               10.1107/S0108768195016879
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C8 H24 Co Li N8 O12'
_chemical_formula_weight         490.20
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   8.8560(10)
_cell_length_b                   8.8560(10)
_cell_length_c                   7.017(2)
_cell_measurement_temperature    113.0(10)
_cell_volume                     476.6(2)
_exptl_absorpt_coefficient_mu    0.979
_exptl_crystal_density_diffrn    1.708
_cod_data_source_file            cr0508.cif
_cod_original_formula_sum        'C8 H24 Co1 Li1 N8 O12'
_cod_database_code               2101523
Theoretical and experimental (113 K) electron-density study of lithium bis(tetramethylammonium) hexanitrocobaltate(III)
Bianchi, R.; Gatti, C.; Adovasio, V.; Nardelli, M.; Acta Crystallographica Section B 52 (1996) 471–478; doi:10.1107/S0108768195016879

data_2101524
_publ_section_title
;
 Theoretical and experimental (113 K) electron-density study of lithium
 bis(tetramethylammonium) hexanitrocobaltate(III)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              471
_journal_page_last               478
_journal_paper_doi               10.1107/S0108768195016879
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C8 H24 Co Li N8 O12'
_chemical_formula_weight         490.20
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   8.8560(10)
_cell_length_b                   8.8560(10)
_cell_length_c                   7.017(2)
_cell_measurement_temperature    113.0(10)
_cell_volume                     476.6(2)
_exptl_absorpt_coefficient_mu    0.979
_exptl_crystal_density_diffrn    1.708
_cod_data_source_file            cr0508.cif
_cod_original_formula_sum        'C8 H24 Co1 Li1 N8 O12'
_cod_database_code               2101524
Occurrence of a monoclinic distortion in β-Fe~2~PO~5~
Elkaïm, E.; Berar, J. F.; Gleitzer, C.; Malaman, B.; Ijjaali, M.; Lecomte, C.; Acta Crystallographica Section B 52 (1996) 428–431; doi:10.1107/S0108768195014273

data_2101525
_publ_section_title
;
 Occurrence of a monoclinic distortion in \b-Fe~2~PO~5~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              428
_journal_page_last               431
_journal_paper_doi               10.1107/S0108768195014273
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Fe2 O5 P'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 117.368(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.2956(7)
_cell_length_b                   7.5605(7)
_cell_length_c                   7.2512(7)
_cell_volume                     355.2
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.197
_cod_data_source_file            he0141.cif
_cod_original_formula_sum        'Fe2 O5 P1'
_cod_database_code               2101525
_cod_duplicate_entry 1008736
Chemistry of the S=O bond. 13. Structures of isomers 1 (I) and 2 (II) of 4-methyl-1,3,2-dioxathiane 2-oxide and 1,3,2-dioxathiepane 2-oxide (III) at 256, 240 and 228 K
Hellier, D.G.; Luger, P.; Buschmann, J.; Acta Crystallographica Section B 52 (1996) 505–508; doi:10.1107/S0108768195012912

data_2101526
_publ_section_title
;
 Chemistry of the S=O bond. 13. Structures of isomers 1 (I) and 2 (II)
 of 4-methyl-1,3,2-dioxathiane 2-oxide and 1,3,2-dioxathiepane 2-oxide
 (III) at 256, 240 and 228 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              505
_journal_page_last               508
_journal_paper_doi               10.1107/S0108768195012912
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C4 H8 O3 S'
_chemical_formula_weight         136.17
_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                   7.204(6)
_cell_length_b                   13.670(11)
_cell_length_c                   6.041(6)
_cell_volume                     594.9(9)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71068
_exptl_absorpt_coefficient_mu    0.449
_cod_data_source_file            hu0421.cif
_cod_data_source_block           1
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        594.91
_cod_original_formula_sum        'C4 H8 O3 S1'
_cod_database_code               2101526
Chemistry of the S=O bond. 13. Structures of isomers 1 (I) and 2 (II) of 4-methyl-1,3,2-dioxathiane 2-oxide and 1,3,2-dioxathiepane 2-oxide (III) at 256, 240 and 228 K
Hellier, D.G.; Luger, P.; Buschmann, J.; Acta Crystallographica Section B 52 (1996) 505–508; doi:10.1107/S0108768195012912

data_2101527
_publ_section_title
;
 Chemistry of the S=O bond. 13. Structures of isomers 1 (I) and 2 (II)
 of 4-methyl-1,3,2-dioxathiane 2-oxide and 1,3,2-dioxathiepane 2-oxide
 (III) at 256, 240 and 228 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              505
_journal_page_last               508
_journal_paper_doi               10.1107/S0108768195012912
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C4 H8 O3 S'
_chemical_formula_weight         136.17
_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            8
_cell_length_a                   18.238(6)
_cell_length_b                   10.265(3)
_cell_length_c                   6.616(2)
_cell_volume                     1238.6(7)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71068
_exptl_absorpt_coefficient_mu    0.431
_cod_data_source_file            hu0421.cif
_cod_data_source_block           2
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1238.60
_cod_original_formula_sum        'C4 H8 O3 S1'
_cod_database_code               2101527
Chemistry of the S=O bond. 13. Structures of isomers 1 (I) and 2 (II) of 4-methyl-1,3,2-dioxathiane 2-oxide and 1,3,2-dioxathiepane 2-oxide (III) at 256, 240 and 228 K
Hellier, D.G.; Luger, P.; Buschmann, J.; Acta Crystallographica Section B 52 (1996) 505–508; doi:10.1107/S0108768195012912

data_2101528
_publ_section_title
;
 Chemistry of the S=O bond. 13. Structures of isomers 1 (I) and 2 (II)
 of 4-methyl-1,3,2-dioxathiane 2-oxide and 1,3,2-dioxathiepane 2-oxide
 (III) at 256, 240 and 228 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              505
_journal_page_last               508
_journal_paper_doi               10.1107/S0108768195012912
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C4 H8 O3 S'
_chemical_formula_weight         136.17
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.32(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.060(3)
_cell_length_b                   11.185(8)
_cell_length_c                   9.186(4)
_cell_volume                     610.5(6)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71068
_exptl_absorpt_coefficient_mu    0.438
_cod_data_source_file            hu0421.cif
_cod_data_source_block           3
_cod_original_cell_volume        610.52
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C4 H8 O3 S1'
_cod_database_code               2101528
Structure of 1,5-bis(dimethylamino)-1,5-diphenylpentadienylium perchlorate and modelling of pentadienylium salts (cyanine dyes)
Declercq, J.-P.; Dubourg, A.; Payrastre, C.; Mazières, M.-R.; Madaule, Y.; Wolf, J.-G.; Acta Crystallographica Section B 52 (1996) 500–504; doi:10.1107/S0108768195012559

data_2101529
_publ_section_title
;
 Structure of 1,5-bis(dimethylamino)-1,5-diphenylpentadienylium
 perchlorate and modelling of pentadienylium salts (cyanine dyes)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              500
_journal_page_last               504
_journal_paper_doi               10.1107/S0108768195012559
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C21 H25 Cl N2 O4'
_chemical_formula_weight         404.9
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.810(2)
_cell_length_b                   15.007(3)
_cell_length_c                   18.326(3)
_cell_volume                     2147.9(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.22
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_F_000             856
_cod_data_source_file            hu0429.cif
_cod_data_source_block           hu0429a
_cod_original_cell_volume        2147.8(7)
_cod_original_formula_sum        'C21 H25 Cl1 N2 O4'
_cod_database_code               2101529
Temperature dependence of structure parameters in natural magnetite: single crystal X-ray studies from 126 to 773 K
Okudera, H.; Kihara, K.; Matsumoto, T.; Acta Crystallographica Section B 52 (1996) 450–457; doi:10.1107/S0108768196000845

data_2101535
_publ_section_title
;
 Temperature dependence of structure parameters in natural magnetite:
 single crystal X-ray studies from 126 to 773 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              450
_journal_page_last               457
_journal_paper_doi               10.1107/S0108768196000845
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Fe3 O4'
_chemical_formula_weight         231.54
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m {origin @ centre (-3m)}'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.3922(3)
_cell_length_b                   8.3922(3)
_cell_length_c                   8.3922(3)
_cell_volume                     591.05(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            oh0051.cif
_cod_data_source_block           oh0051a
_cod_original_cell_volume        591.05
_cod_database_code               2101535