LMucko/crystallography-open-database huggingface dataset:
Structural studies of `push–pull' butadienes
Dastidar, P.; Guru Row, T. N.; Venkatesan, K.; Acta Crystallographica Section B 49 (1993) 900–905; doi:10.1107/S0108768193002265

data_2101043
_publ_section_title
;
 Structural studies of `push--pull' butadienes
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              900
_journal_page_last               905
_journal_paper_doi               10.1107/S0108768193002265
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C16 H18 N2 O2'
_chemical_formula_sum            'C16 H18 N2 O2'
_chemical_formula_weight         270.33
_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                 125.490(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   17.4680(10)
_cell_length_b                   13.75(4)
_cell_length_c                   15.2180(10)
_cell_volume                     2976(9)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.611
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_F_000             1152
_cod_data_source_file            li0144.cif
_cod_data_source_block           li0144c
_cod_original_cell_volume        2976.7(9)
_cod_database_code               2101043
Structural studies of `push–pull' butadienes
Dastidar, P.; Guru Row, T. N.; Venkatesan, K.; Acta Crystallographica Section B 49 (1993) 900–905; doi:10.1107/S0108768193002265

data_2101044
_publ_section_title
;
 Structural studies of `push--pull' butadienes
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              900
_journal_page_last               905
_journal_paper_doi               10.1107/S0108768193002265
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C15 H15 N3 S1'
_chemical_formula_sum            'C15 H15 N3 S'
_chemical_formula_weight         269.36
_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                 98.670(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.9510(10)
_cell_length_b                   10.0400(10)
_cell_length_c                   14.764(2)
_cell_volume                     1458.2(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.837
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_F_000             568
_cod_data_source_file            li0144.cif
_cod_data_source_block           li0144d
_cod_original_cell_volume        1458.9(2)
_cod_original_formula_sum        'C15 H15 N3 S1'
_cod_database_code               2101044
Structure of K~1.0~Ti~8~O~16~ and K~0.0~Ti~8~O~16~
Sasaki, T.; Watanabe, M.; Fujiki, Y.; Acta Crystallographica Section B 49 (1993) 838–841; doi:10.1107/S0108768193004677

data_2101045
_publ_section_title
;
 Structure of K~1.0~Ti~8~O~16~ and K~0.0~Ti~8~O~16~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              838
_journal_page_last               841
_journal_paper_doi               10.1107/S0108768193004677
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'K O16 Ti8'
_chemical_formula_weight         678.13
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.1776(5)
_cell_length_b                   10.1776(5)
_cell_length_c                   2.9614(2)
_cell_volume                     306.75(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    5.55
_exptl_crystal_density_diffrn    3.67
_exptl_crystal_F_000             323
_cod_data_source_file            oh1010.cif
_cod_data_source_block           oh1010a
_cod_original_formula_sum        'K1 O16 Ti8'
_cod_database_code               2101045
Structure of K~1.0~Ti~8~O~16~ and K~0.0~Ti~8~O~16~
Sasaki, T.; Watanabe, M.; Fujiki, Y.; Acta Crystallographica Section B 49 (1993) 838–841; doi:10.1107/S0108768193004677

data_2101046
_publ_section_title
;
 Structure of K~1.0~Ti~8~O~16~ and K~0.0~Ti~8~O~16~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              838
_journal_page_last               841
_journal_paper_doi               10.1107/S0108768193004677
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'K0 O16 Ti8'
_chemical_formula_weight         639.03
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.164(2)
_cell_length_b                   10.164(2)
_cell_length_c                   2.9631(7)
_cell_volume                     306.11(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    5.21
_exptl_crystal_density_diffrn    3.47
_exptl_crystal_F_000             304
_cod_data_source_file            oh1010.cif
_cod_data_source_block           oh1010b
_cod_original_cell_volume        306.10(10)
_cod_database_code               2101046
Phase transition of zeolite NH~4~-Rho to a high-temperature but low-volume form
Bieniok, A.; Baur, W. H.; Acta Crystallographica Section B 49 (1993) 817–822; doi:10.1107/S0108768193003568

data_2101047
_publ_section_title
;
 Phase transition of zeolite NH~4~-Rho to a high-temperature but
 low-volume form
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              817
_journal_page_last               822
_journal_paper_doi               10.1107/S0108768193003568
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Al12 Cs H44 N11 O96 Si36'
_chemical_formula_weight         3087.48
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   14.48030(10)
_cell_length_b                   14.48030(10)
_cell_length_c                   14.48030(10)
_cell_volume                     3036.22(4)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_density_diffrn    1.688
_cod_data_source_file            sh0025.cif
_cod_data_source_block           sh0025a
_cod_original_cell_volume        3036
_cod_original_formula_sum        'H44 Al12 Cs N11 O96 Si36'
_cod_database_code               2101047
Phase transition of zeolite NH~4~-Rho to a high-temperature but low-volume form
Bieniok, A.; Baur, W. H.; Acta Crystallographica Section B 49 (1993) 817–822; doi:10.1107/S0108768193003568

data_2101048
_publ_section_title
;
 Phase transition of zeolite NH~4~-Rho to a high-temperature but
 low-volume form
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              817
_journal_page_last               822
_journal_paper_doi               10.1107/S0108768193003568
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Al12 Cs H44 N11 O96 Si36'
_chemical_formula_weight         3087.48
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   14.8168(2)
_cell_length_b                   14.8168(2)
_cell_length_c                   14.8168(2)
_cell_volume                     3252.84(8)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_density_diffrn    1.576
_cod_data_source_file            sh0025.cif
_cod_data_source_block           sh0025b
_cod_original_cell_volume        3253
_cod_original_formula_sum        'H44 Al12 Cs N11 O96 Si36'
_cod_database_code               2101048
Two high-pressure tungsten oxide structures of W~3~O~8~ stoichiometry deduced from high-resolution electron microscopy images
Sundberg, M.; Zakharov, N. D.; Zibrov, I. P.; Barabanenkov, Yu. A.; Filonenko, V. P.; Werner, P.; Acta Crystallographica Section B 49 (1993) 951–958; doi:10.1107/S0108768193005701

data_2101049
_publ_section_title
;
 Two high-pressure tungsten oxide structures of W~3~O~8~ stoichiometry
 deduced from high-resolution electron microscopy images
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              951
_journal_page_last               958
_journal_paper_doi               10.1107/S0108768193005701
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'O8 W3'
_chemical_formula_sum            'O8 W3'
_chemical_formula_weight         100.0
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2 2'
_symmetry_space_group_name_H-M   'C 2 2 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.386
_cell_length_b                   10.43
_cell_length_c                   3.798
_cell_volume                     252.970
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_meas      180.0
_cod_data_source_file            ab0311.cif
_cod_data_source_block           ab0311a
_cod_original_cell_volume        253.0
_cod_database_code               2101049
Two high-pressure tungsten oxide structures of W~3~O~8~ stoichiometry deduced from high-resolution electron microscopy images
Sundberg, M.; Zakharov, N. D.; Zibrov, I. P.; Barabanenkov, Yu. A.; Filonenko, V. P.; Werner, P.; Acta Crystallographica Section B 49 (1993) 951–958; doi:10.1107/S0108768193005701

data_2101050
_publ_section_title
;
 Two high-pressure tungsten oxide structures of W~3~O~8~ stoichiometry
 deduced from high-resolution electron microscopy images
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              951
_journal_page_last               958
_journal_paper_doi               10.1107/S0108768193005701
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'O8 W3'
_chemical_formula_sum            'O8 W3'
_chemical_formula_weight         100
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.35
_cell_length_b                   13.99
_cell_length_c                   3.774
_cell_volume                     546.462
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     .71069
_cod_data_source_file            ab0311.cif
_cod_data_source_block           ab0311b
_cod_original_cell_volume        546.5
_cod_database_code               2101050
Structure of the incommensurate phase of 4,4'-dichlorobiphenyl sulfone at 90 K
Zúñiga, F. J.; Pérez-Mato, J. M.; Breczewski, T.; Acta Crystallographica Section B 49 (1993) 1060–1068; doi:10.1107/S0108768193008195

data_2101051
_publ_section_title
;
 Structure of the incommensurate phase of 4,4'-dichlorobiphenyl sulfone
 at 90 K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1060
_journal_page_last               1068
_journal_paper_doi               10.1107/S0108768193008195
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C12 H8 Cl2 O2 S'
_chemical_formula_weight         287.2
_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                 90.02(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   20.20(2)
_cell_length_b                   4.910(2)
_cell_length_c                   12.054(9)
_cell_volume                     1195.5(16)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.67
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             584
_cod_data_source_file            al0558.cif
_cod_data_source_block           al0558a
_cod_original_cell_volume        1195(2)
_cod_database_code               2101051
Synchrotron X-ray study of the electron density in α-Al~2~O~3~
Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.; Satow, Y.; Acta Crystallographica Section B 49 (1993) 973–980; doi:10.1107/S0108768193006901

data_2101052
_publ_section_title
;
 Synchrotron X-ray study of the electron density in \a-Al~2~O~3~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              973
_journal_page_last               980
_journal_paper_doi               10.1107/S0108768193006901
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Al2 O3'
_chemical_formula_weight         101.96
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.7540(5)
_cell_length_b                   4.7540(5)
_cell_length_c                   12.9820(6)
_cell_volume                     254.09(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    11.393
_exptl_crystal_density_diffrn    3.997
_exptl_crystal_F_000             300
_cod_data_source_file            as0628.cif
_cod_depositor_comments
;
 Correcting the z coordinate of the 'O' atom by changing it from '.0' to
 '0.25' after consulting the original publication.

 Antanas Vaitkus,
 2017-11-17

 Upon a secondary inspection it was discovered that an incorrect Hermann-Mauguin
 space group symbol ('R -3 c :R' instead of 'R -3 c :H') had been assigned
 during the previous maintenance change. The space group symbol and the
 associated space group information has been updated accordingly.

 Antanas Vaitkus,
 2017-11-17

 Adding missing '_cell_length_b' tag and value after consulting the original
 paper and changing '_symmetry_space_group_name_H-M' tag value from 
 'R -3 c {rhombohedral axes}' to 'R -3 c :R'.

 Antanas Vaitkus,
 2015-02-16
;
_cod_original_sg_symbol_H-M      'R -3 c {rhombohedral axes}'
_cod_database_code               2101052
Synchrotron X-ray study of the electron density in α-Al~2~O~3~
Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.; Satow, Y.; Acta Crystallographica Section B 49 (1993) 973–980; doi:10.1107/S0108768193006901

data_2101053
_publ_section_title
;
 Synchrotron X-ray study of the electron density in \a-Al~2~O~3~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              973
_journal_page_last               980
_journal_paper_doi               10.1107/S0108768193006901
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Al2 O3'
_chemical_formula_weight         101.96
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.7540(5)
_cell_length_b                   4.7540(5)
_cell_length_c                   12.9820(6)
_cell_volume                     254.09(6)
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.69910(10)
_exptl_absorpt_coefficient_mu    1.0971
_exptl_crystal_density_diffrn    3.997
_exptl_crystal_F_000             300
_cod_data_source_file            as0628.cif
_cod_depositor_comments
;
 Correcting the z coordinate of the 'O' atom by changing it from '.0' to
 '0.25' after consulting the original publication.

 Antanas Vaitkus,
 2017-11-17
;
_cod_original_sg_symbol_H-M      'R -3 c {hexagonal axes}'
_cod_database_code               2101053
Synchrotron X-ray study of the electron density in α-Al~2~O~3~
Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.; Satow, Y.; Acta Crystallographica Section B 49 (1993) 973–980; doi:10.1107/S0108768193006901

data_2101054
_publ_section_title
;
 Synchrotron X-ray study of the electron density in \a-Al~2~O~3~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              973
_journal_page_last               980
_journal_paper_doi               10.1107/S0108768193006901
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Al2 O3'
_chemical_formula_weight         101.96
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.7540(5)
_cell_length_b                   4.7540(5)
_cell_length_c                   12.9820(6)
_cell_volume                     254.09(6)
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     .90000(10)
_exptl_absorpt_coefficient_mu    2.3606
_exptl_crystal_density_diffrn    3.997
_exptl_crystal_F_000             300
_cod_data_source_file            as0628.cif
_cod_depositor_comments
;
 Correcting the z coordinate of the 'O' atom by changing it from '.0' to
 '0.25' after consulting the original publication.

 Antanas Vaitkus,
 2017-11-17
;
_cod_original_sg_symbol_H-M      'R -3 c {hexagonal axes}'
_cod_database_code               2101054
Synchrotron X-ray study of the electron density in α-Al~2~O~3~
Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.; Satow, Y.; Acta Crystallographica Section B 49 (1993) 973–980; doi:10.1107/S0108768193006901

data_2101055
_publ_section_title
;
 Synchrotron X-ray study of the electron density in \a-Al~2~O~3~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              973
_journal_page_last               980
_journal_paper_doi               10.1107/S0108768193006901
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Al2 O3'
_chemical_formula_weight         101.96
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.7540(5)
_cell_length_b                   4.7540(5)
_cell_length_c                   12.9820(6)
_cell_volume                     254.09(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.1393
_exptl_crystal_density_diffrn    3.997
_exptl_crystal_F_000             300
_cod_data_source_file            as0628.cif
_cod_depositor_comments
;
 Correcting the z coordinate of the 'O' atom by changing it from '.0' to
 '0.25' after consulting the original publication.

 Antanas Vaitkus,
 2017-11-17
;
_cod_original_sg_symbol_H-M      'R -3 c {hexagonal axes}'
_cod_database_code               2101055
Synchrotron X-ray study of the electron density in α-Al~2~O~3~
Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.; Satow, Y.; Acta Crystallographica Section B 49 (1993) 973–980; doi:10.1107/S0108768193006901

data_2101056
_publ_section_title
;
 Synchrotron X-ray study of the electron density in \a-Al~2~O~3~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              973
_journal_page_last               980
_journal_paper_doi               10.1107/S0108768193006901
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Al2 O3'
_chemical_formula_weight         101.96
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.7540(5)
_cell_length_b                   4.7540(5)
_cell_length_c                   12.9820(6)
_cell_volume                     254.09(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.1393
_exptl_crystal_density_diffrn    3.997
_exptl_crystal_F_000             300
_cod_data_source_file            as0628.cif
_cod_depositor_comments
;
 Correcting the z coordinate of the 'O' atom by changing it from '.0' to
 '0.25' after consulting the original publication.

 Antanas Vaitkus,
 2017-11-17
;
_cod_original_sg_symbol_H-M      'R -3 c {hexagonal axes}'
_cod_database_code               2101056