LMucko/crystallography-open-database huggingface dataset:
Oxygen-induced structural change of the tetragonal phase around the tetragonal‒cubic phase boundary in ZrO~2~‒YO~1.5~ solid solutions
Yashima, M.; Sasaki, S.; Kakihana, M.; Yamaguchi, Y.; Arashi, H.; Yoshimura, M.; Acta Crystallographica Section B 50 (1994) 663–672; doi:10.1107/S0108768194006257

data_2101234
_publ_section_title
;
 Oxygen-induced structural change of the tetragonal phase around the
 tetragonal--cubic phase boundary in ZrO~2~--YO~1.5~ solid solutions
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              663
_journal_page_last               672
_journal_paper_doi               10.1107/S0108768194006257
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'O2 Zr1'
_chemical_formula_sum            'O2 Zr'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.14335
_cell_length_b                   5.14335
_cell_length_c                   5.14335
_cell_volume                     136.062
_cod_data_source_file            oh0040.cif
_cod_data_source_block           oh0040a
_cod_original_cell_volume        51.83
_cod_original_formula_sum        'O2 Zr1'
_cod_database_code               2101234
The low-temperature structure of NbTe~4~
Kusz, J.; Böhm, H.; Acta Crystallographica Section B 50 (1994) 649–655; doi:10.1107/S0108768194005161

data_2101235
_publ_section_title
;
 The low-temperature structure of NbTe~4~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              649
_journal_page_last               655
_journal_paper_doi               10.1107/S0108768194005161
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Nb Te4'
_chemical_formula_weight         603
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4'
_symmetry_space_group_name_H-M   'P 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.4835(2)
_cell_length_b                   6.4835(2)
_cell_length_c                   6.8217(5)
_cell_measurement_temperature    100
_diffrn_ambient_temperature      100
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    22.41
_cod_data_source_file            se0142.cif
_cod_original_formula_sum        'Nb1 Te4'
_cod_database_code               2101235
The low-temperature structure of NbTe~4~
Kusz, J.; Böhm, H.; Acta Crystallographica Section B 50 (1994) 649–655; doi:10.1107/S0108768194005161

data_2101236
_publ_section_title
;
 The low-temperature structure of NbTe~4~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              649
_journal_page_last               655
_journal_paper_doi               10.1107/S0108768194005161
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Nb Te4'
_chemical_formula_weight         603
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2c'
_symmetry_space_group_name_H-M   'P 4/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.4835(2)
_cell_length_b                   6.4835(2)
_cell_length_c                   6.8217(5)
_cell_measurement_temperature    100
_diffrn_ambient_temperature      100
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_cod_data_source_file            se0142.cif
_cod_original_formula_sum        'Nb1 Te4'
_cod_database_code               2101236
The low-temperature structure of NbTe~4~
Kusz, J.; Böhm, H.; Acta Crystallographica Section B 50 (1994) 649–655; doi:10.1107/S0108768194005161

data_2101237
_publ_section_title
;
 The low-temperature structure of NbTe~4~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              649
_journal_page_last               655
_journal_paper_doi               10.1107/S0108768194005161
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Nb Te4'
_chemical_formula_weight         603
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4'
_symmetry_space_group_name_H-M   'P 4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.967(2)
_cell_length_b                   12.967(2)
_cell_length_c                   20.465(5)
_cell_measurement_temperature    100
_diffrn_ambient_temperature      100
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_cod_data_source_file            se0142.cif
_cod_original_formula_sum        'Nb1 Te4'
_cod_database_code               2101237
Crystal studies of musk compounds. XI. Molecular structures of musk moskene and two homologues
De Ridder, D. J. A.; Schenk, H.; Acta Crystallographica Section B 50 (1994) 724–730; doi:10.1107/S0108768194006877

data_2101238
_publ_section_title
;
 Crystal studies of musk compounds. XI. Molecular structures of musk
 moskene and two homologues
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              724
_journal_page_last               730
_journal_paper_doi               10.1107/S0108768194006877
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C14 H18 N2 O4'
_chemical_formula_weight         278.31
_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                   9.6789(9)
_cell_length_b                   15.6129(15)
_cell_length_c                   9.5209(12)
_cell_volume                     1438.8(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.749
_exptl_crystal_density_diffrn    1.29
_cod_data_source_file            sh0045.cif
_cod_data_source_block           sh0045a
_cod_original_cell_volume        1438.8(2)
_cod_database_code               2101238
Crystal studies of musk compounds. XI. Molecular structures of musk moskene and two homologues
De Ridder, D. J. A.; Schenk, H.; Acta Crystallographica Section B 50 (1994) 724–730; doi:10.1107/S0108768194006877

data_2101239
_publ_section_title
;
 Crystal studies of musk compounds. XI. Molecular structures of musk
 moskene and two homologues
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              724
_journal_page_last               730
_journal_paper_doi               10.1107/S0108768194006877
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C15 H21 N O2'
_chemical_formula_weight         247.34
_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                 94.490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6230(10)
_cell_length_b                   10.600(10)
_cell_length_c                   15.366(2)
_cell_volume                     1400.2(13)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    53.6
_exptl_crystal_density_diffrn    1.17
_cod_data_source_file            sh0045.cif
_cod_data_source_block           sh0045b
_cod_original_cell_volume        1400.0(10)
_cod_database_code               2101239
Crystal studies of musk compounds. XI. Molecular structures of musk moskene and two homologues
De Ridder, D. J. A.; Schenk, H.; Acta Crystallographica Section B 50 (1994) 724–730; doi:10.1107/S0108768194006877

data_2101240
_publ_section_title
;
 Crystal studies of musk compounds. XI. Molecular structures of musk
 moskene and two homologues
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              724
_journal_page_last               730
_journal_paper_doi               10.1107/S0108768194006877
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C15 H20 N2 O4'
_chemical_formula_weight         292.33
_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                 100.17(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.364(2)
_cell_length_b                   11.6680(10)
_cell_length_c                   15.996(2)
_cell_volume                     1536.5(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    62.4
_exptl_crystal_density_diffrn    1.26
_cod_data_source_file            sh0045.cif
_cod_data_source_block           sh0045c
_cod_original_cell_volume        1536.5(5)
_cod_database_code               2101240
Crystal studies of musk compounds. XII. Molecular structures of three nitrotetralin-related compounds
De Ridder, D. J. A.; Fraanje, J.; Goubitz, K.; Schenk, H.; Acta Crystallographica Section B 50 (1994) 730–737; doi:10.1107/S0108768194006889

data_2101241
_publ_section_title
;
 Crystal studies of musk compounds. XII. Molecular structures of three
 nitrotetralin-related compounds
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              730
_journal_page_last               737
_journal_paper_doi               10.1107/S0108768194006889
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H23 N O2'
_chemical_formula_weight         261.36
_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                 90.090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6950(10)
_cell_length_b                   10.4480(10)
_cell_length_c                   16.310(2)
_cell_volume                     1481.7(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.571
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_F_000             568
_cod_data_source_file            sh0046.cif
_cod_data_source_block           sh0046a
_cod_database_code               2101241
Crystal studies of musk compounds. XII. Molecular structures of three nitrotetralin-related compounds
De Ridder, D. J. A.; Fraanje, J.; Goubitz, K.; Schenk, H.; Acta Crystallographica Section B 50 (1994) 730–737; doi:10.1107/S0108768194006889

data_2101242
_publ_section_title
;
 Crystal studies of musk compounds. XII. Molecular structures of three
 nitrotetralin-related compounds
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              730
_journal_page_last               737
_journal_paper_doi               10.1107/S0108768194006889
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H22 N2 O4'
_chemical_formula_weight         306.36
_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                99.856(8)
_cell_angle_beta                 94.886(10)
_cell_angle_gamma                97.018(9)
_cell_formula_units_Z            4
_cell_length_a                   8.2352(14)
_cell_length_b                   13.0225(7)
_cell_length_c                   15.4669(13)
_cell_volume                     1612.4(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.711
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_F_000             656
_cod_data_source_file            sh0046.cif
_cod_data_source_block           sh0046b
_cod_original_cell_volume        1612.4(4)
_cod_database_code               2101242
Crystal studies of musk compounds. XII. Molecular structures of three nitrotetralin-related compounds
De Ridder, D. J. A.; Fraanje, J.; Goubitz, K.; Schenk, H.; Acta Crystallographica Section B 50 (1994) 730–737; doi:10.1107/S0108768194006889

data_2101243
_publ_section_title
;
 Crystal studies of musk compounds. XII. Molecular structures of three
 nitrotetralin-related compounds
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              730
_journal_page_last               737
_journal_paper_doi               10.1107/S0108768194006889
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H22 N2 O4'
_chemical_formula_weight         303.36
_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                94.637(5)
_cell_angle_beta                 110.063(5)
_cell_angle_gamma                110.765(4)
_cell_formula_units_Z            2
_cell_length_a                   8.7422(3)
_cell_length_b                   10.2027(5)
_cell_length_c                   10.4811(9)
_cell_volume                     798.97(10)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.717
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_F_000             328
_cod_data_source_file            sh0046.cif
_cod_data_source_block           sh0046c
_cod_original_cell_volume        799.00(10)
_cod_database_code               2101243
Electrocrystallization, crystal structure and physical properties of hexaperylene hexafluorophosphate, (C~20~H~12~)~6~^.+^.PF~6~^{-^}
Kuhs, W. F.; Mattern, G.; Brütting, W.; Dragan, H.; Burggraf, M.; Pilawa, B.; Dormann, E.; Acta Crystallographica Section B 50 (1994) 741–746; doi:10.1107/S0108768194004027

data_2101244
_publ_section_title
;
 Electrocrystallization, crystal structure and physical properties of
 hexaperylene hexafluorophosphate, (C~20~H~12~)~6~^.+^.PF~6~^{-^}
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              741
_journal_page_last               746
_journal_paper_doi               10.1107/S0108768194004027
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C60 H36 F3 P0.5'
_chemical_formula_sum            'C60 H36 F3 P0.5'
_chemical_formula_weight         829.37
_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                110.63(3)
_cell_angle_beta                 106.86(3)
_cell_angle_gamma                106.94(3)
_cell_formula_units_Z            2
_cell_length_a                   12.412(4)
_cell_length_b                   13.766(5)
_cell_length_c                   13.855(5)
_cell_volume                     1904.6(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.113
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             861
_cod_data_source_file            sh0048.cif
_cod_data_source_block           sh0048a
_cod_original_cell_volume        1904.6(12)
_cod_database_code               2101244
The <i>Ab initio</i> crystal-structure determination of perdeuterodimethylacetylene by high-resolution neutron powder diffraction
Ibberson, R. M.; Prager, M.; Acta Crystallographica Section B 51 (1995) 71–76; doi:10.1107/S0108768194006233

data_2101248
_publ_section_title
;
 The <i>Ab initio</i> crystal-structure determination of
 perdeuterodimethylacetylene by high-resolution neutron powder
 diffraction
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              71
_journal_page_last               76
_journal_paper_doi               10.1107/S0108768194006233
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C4 D6'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.0535(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.15889(4)
_cell_length_b                   6.45529(2)
_cell_length_c                   4.07818(9)
_cell_volume                     184.967(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            an0505.cif
_cod_data_source_block           an0505a
_cod_original_cell_volume        184.97
_cod_database_code               2101248
Structural study of chromotropic [dibenzofuran]diones by X-ray structure analysis and MO calculation
Mori, Y.; Niwa, A.; Maeda, K.; Acta Crystallographica Section B 51 (1995) 61–65; doi:10.1107/S0108768194003848

data_2101249
_publ_section_title
;
 Structural study of chromotropic [dibenzofuran]diones by X-ray
 structure analysis and MO calculation
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              61
_journal_page_last               65
_journal_paper_doi               10.1107/S0108768194003848
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C28 H18 O4,0.5(C6 H6)'
_chemical_formula_sum            'C31 H21 O4'
_chemical_formula_weight         457.5
_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                108.220(10)
_cell_angle_beta                 114.420(10)
_cell_angle_gamma                72.350(10)
_cell_formula_units_Z            2
_cell_length_a                   10.421(2)
_cell_length_b                   12.772(2)
_cell_length_c                   10.016(2)
_cell_volume                     1129.4(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.67
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             478
_cod_data_source_file            as0665.cif
_cod_data_source_block           as0665a
_cod_database_code               2101249
Single-crystal pulsed neutron diffraction structure of the antiferromagnet K~2~[FeCl~5~(H~2~O)] with and without applied pressure
Schultz, A. J.; Carlin, R. L.; Acta Crystallographica Section B 51 (1995) 43–47; doi:10.1107/S0108768194008438

data_2101250
_publ_section_title
;
 Single-crystal pulsed neutron diffraction structure of the
 antiferromagnet K~2~[FeCl~5~(H~2~O)] with and without applied pressure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              43
_journal_page_last               47
_journal_paper_doi               10.1107/S0108768194008438
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'K2,Cl5 Fe1 H2 O1'
_chemical_formula_sum            'Cl5 Fe H2 K2 O'
_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_Hall  '-P 2ac 2n'
_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                   13.452(5)
_cell_length_b                   9.631(2)
_cell_length_c                   7.003(2)
_cell_volume                     907.3(5)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.7
_exptl_absorpt_coefficient_mu    0.64
_cod_data_source_file            cr0474.cif
_cod_original_formula_sum        'Cl5 Fe1 H2 K2 O1'
_cod_database_code               2101250
Single-crystal pulsed neutron diffraction structure of the antiferromagnet K~2~[FeCl~5~(H~2~O)] with and without applied pressure
Schultz, A. J.; Carlin, R. L.; Acta Crystallographica Section B 51 (1995) 43–47; doi:10.1107/S0108768194008438

data_2101251
_publ_section_title
;
 Single-crystal pulsed neutron diffraction structure of the
 antiferromagnet K~2~[FeCl~5~(H~2~O)] with and without applied pressure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              43
_journal_page_last               47
_journal_paper_doi               10.1107/S0108768194008438
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'K2,Cl5 Fe1 H2 O1'
_chemical_formula_sum            'Cl5 Fe H2 K2 O'
_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_Hall  '-P 2ac 2n'
_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                   13.391(4)
_cell_length_b                   9.648(2)
_cell_length_c                   6.942(2)
_cell_volume                     896.9(4)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.64
_exptl_absorpt_coefficient_mu    0.64
_cod_data_source_file            cr0474.cif
_cod_original_formula_sum        'Cl5 Fe1 H2 K2 O1'
_cod_database_code               2101251