LMucko/crystallography-open-database huggingface dataset:
Structure of suberic acid at 18.4, 75 and 123 K from neutron diffraction data
Gao, Q.; Weber, H.-P.; Craven, B. M.; McMullan, R. K.; Acta Crystallographica Section B 50 (1994) 695–703; doi:10.1107/S0108768194003599

data_2101221
_publ_section_title
;
 Structure of suberic acid at 18.4, 75 and 123 K from neutron
 diffraction data
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              695
_journal_page_last               703
_journal_paper_doi               10.1107/S0108768194003599
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C8 H14 O4'
_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                 95.95(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.784(2)
_cell_length_b                   5.0721(9)
_cell_length_c                   9.889(2)
_cell_volume                     438.21(16)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.0499
_cod_data_source_file            bk0004.cif
_cod_data_source_block           bk0004c
_cod_original_cell_volume        438.2(2)
_cod_database_code               2101221
Dimethylaminobenzonitrile: structure of the lower-temperature solid phase. Comparison with the structure of the higher-temperature phase and correlation with optical spectroscopic properties
Jameson, G. B.; Sheikh-Ali, B. M.; Weiss, R. G.; Acta Crystallographica Section B 50 (1994) 703–707; doi:10.1107/S0108768194002600

data_2101222
_publ_section_title
;
 Dimethylaminobenzonitrile: structure of the lower-temperature solid
 phase. Comparison with the structure of the higher-temperature phase
 and correlation with optical spectroscopic properties
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              703
_journal_page_last               707
_journal_paper_doi               10.1107/S0108768194002600
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H10 N2'
_chemical_formula_weight         146.19
_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                 90.880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0220(10)
_cell_length_b                   7.5970(10)
_cell_length_c                   15.812(2)
_cell_volume                     843.4(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.071
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             312
_cod_data_source_file            gr0328.cif
_cod_data_source_block           173K
_cod_original_cell_volume        843.4(3)
_cod_database_code               2101222
Dimethylaminobenzonitrile: structure of the lower-temperature solid phase. Comparison with the structure of the higher-temperature phase and correlation with optical spectroscopic properties
Jameson, G. B.; Sheikh-Ali, B. M.; Weiss, R. G.; Acta Crystallographica Section B 50 (1994) 703–707; doi:10.1107/S0108768194002600

data_2101223
_publ_section_title
;
 Dimethylaminobenzonitrile: structure of the lower-temperature solid
 phase. Comparison with the structure of the higher-temperature phase
 and correlation with optical spectroscopic properties
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              703
_journal_page_last               707
_journal_paper_doi               10.1107/S0108768194002600
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H10 N2'
_chemical_formula_weight         146.19
_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                 91.58(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.312(2)
_cell_length_b                   7.933(3)
_cell_length_c                   17.216(5)
_cell_volume                     861.7(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.069
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             312
_cod_data_source_file            gr0328.cif
_cod_data_source_block           301K
_cod_database_code               2101223
Intermolecular interactions of sulfonated azo dyes: crystal structures of the diammonium, dilithium, magnesium and calcium salts of 7-hydroxy-8-(phenylazo)-1,3-naphthalenedisulfonic acid(Orange G)
Ojala, W. H.; Lu, L. K.; Albers, K. E.; Gleason, W. B.; Richardson, T. I.; Lovrien, R. E.; Sudbeck, E. A.; Acta Crystallographica Section B 50 (1994) 684–694; doi:10.1107/S0108768194005203

data_2101224
_publ_section_title
;
 Intermolecular interactions of sulfonated azo dyes: crystal structures
 of the diammonium, dilithium, magnesium and calcium salts of
 7-hydroxy-8-(phenylazo)-1,3-naphthalenedisulfonic acid(Orange G)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              684
_journal_page_last               694
_journal_paper_doi               10.1107/S0108768194005203
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H26 N4 O11 S2'
_chemical_formula_weight         514.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                87.43(2)
_cell_angle_beta                 88.070(10)
_cell_angle_gamma                71.00(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1650(10)
_cell_length_b                   10.149(4)
_cell_length_c                   12.6230(10)
_cell_volume                     1108.8(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    2.724
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             540
_cod_data_source_file            gr0362.cif
_cod_data_source_block           gr0362a
_cod_original_cell_volume        1108.8(8)
_cod_database_code               2101224
Intermolecular interactions of sulfonated azo dyes: crystal structures of the diammonium, dilithium, magnesium and calcium salts of 7-hydroxy-8-(phenylazo)-1,3-naphthalenedisulfonic acid(Orange G)
Ojala, W. H.; Lu, L. K.; Albers, K. E.; Gleason, W. B.; Richardson, T. I.; Lovrien, R. E.; Sudbeck, E. A.; Acta Crystallographica Section B 50 (1994) 684–694; doi:10.1107/S0108768194005203

data_2101225
_publ_section_title
;
 Intermolecular interactions of sulfonated azo dyes: crystal structures
 of the diammonium, dilithium, magnesium and calcium salts of
 7-hydroxy-8-(phenylazo)-1,3-naphthalenedisulfonic acid(Orange G)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              684
_journal_page_last               694
_journal_paper_doi               10.1107/S0108768194005203
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H26 Li2 N2 O15 S2'
_chemical_formula_weight         564.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                99.610(10)
_cell_angle_beta                 100.580(10)
_cell_angle_gamma                115.810(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5890(10)
_cell_length_b                   10.4950(10)
_cell_length_c                   14.208(2)
_cell_volume                     1215.1(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    2.625
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             588
_cod_data_source_file            gr0362.cif
_cod_data_source_block           gr0362b
_cod_original_cell_volume        1215.2(8)
_cod_database_code               2101225
Intermolecular interactions of sulfonated azo dyes: crystal structures of the diammonium, dilithium, magnesium and calcium salts of 7-hydroxy-8-(phenylazo)-1,3-naphthalenedisulfonic acid(Orange G)
Ojala, W. H.; Lu, L. K.; Albers, K. E.; Gleason, W. B.; Richardson, T. I.; Lovrien, R. E.; Sudbeck, E. A.; Acta Crystallographica Section B 50 (1994) 684–694; doi:10.1107/S0108768194005203

data_2101226
_publ_section_title
;
 Intermolecular interactions of sulfonated azo dyes: crystal structures
 of the diammonium, dilithium, magnesium and calcium salts of
 7-hydroxy-8-(phenylazo)-1,3-naphthalenedisulfonic acid(Orange G)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              684
_journal_page_last               694
_journal_paper_doi               10.1107/S0108768194005203
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H26 Mg N2 O15 S2'
_chemical_formula_weight         574.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                79.180(10)
_cell_angle_beta                 79.490(10)
_cell_angle_gamma                79.490(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8440(10)
_cell_length_b                   10.1790(10)
_cell_length_c                   13.9010(10)
_cell_volume                     1194.2(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    2.946
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_F_000             600
_cod_data_source_file            gr0362.cif
_cod_data_source_block           gr0362c
_cod_original_cell_volume        1194.2(5)
_cod_database_code               2101226
Intermolecular interactions of sulfonated azo dyes: crystal structures of the diammonium, dilithium, magnesium and calcium salts of 7-hydroxy-8-(phenylazo)-1,3-naphthalenedisulfonic acid(Orange G)
Ojala, W. H.; Lu, L. K.; Albers, K. E.; Gleason, W. B.; Richardson, T. I.; Lovrien, R. E.; Sudbeck, E. A.; Acta Crystallographica Section B 50 (1994) 684–694; doi:10.1107/S0108768194005203

data_2101227
_publ_section_title
;
 Intermolecular interactions of sulfonated azo dyes: crystal structures
 of the diammonium, dilithium, magnesium and calcium salts of
 7-hydroxy-8-(phenylazo)-1,3-naphthalenedisulfonic acid(Orange G)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              684
_journal_page_last               694
_journal_paper_doi               10.1107/S0108768194005203
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H28 Ca N2 O16 S2'
_chemical_formula_weight         608.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.62(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.395(4)
_cell_length_b                   27.492(9)
_cell_length_c                   10.368(2)
_cell_volume                     2489.5(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.482
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             1272
_cod_data_source_file            gr0362.cif
_cod_data_source_block           gr0362d
_cod_original_cell_volume        2489(3)
_cod_database_code               2101227
Structure and non-linear optical properties of KTiOAsO~4~
Mayo, S. C.; Thomas, P. A.; Teat, S. J.; Loiacono, G. M.; Loiacono, D. N.; Acta Crystallographica Section B 50 (1994) 655–662; doi:10.1107/S0108768194006300

data_2101228
_publ_section_title
;
 Structure and non-linear optical properties of KTiOAsO~4~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              655
_journal_page_last               662
_journal_paper_doi               10.1107/S0108768194006300
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'As1 K1 O5 Ti1'
_chemical_formula_sum            'As K O5 Ti'
_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            8
_cell_length_a                   13.130(2)
_cell_length_b                   6.5810(10)
_cell_length_c                   10.7810(10)
_cell_volume                     931.6(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    10.116
_cod_data_source_file            ha0133.cif
_cod_data_source_block           ha0133a
_cod_original_cell_volume        932.7
_cod_original_formula_sum        'As1 K1 O5 Ti1'
_cod_database_code               2101228
The influence of the nitro group on the solid-state structure of 4-nitropyrazoles: the cases of pyrazole, 3,5-dimethylpyrazole, 3,5-di-<i>tert</i>-butylpyrazole and 3,5-diphenylpyrazole. I. Static aspects (crystallography and thermodynamics)
Llamas-Saiz, A. L.; Foces-Foces, C.; Cano, F. H.; Jiménez, P.; Laynez, J.; Meutermans, W.; Elguero, J.; Limbach, H.-H.; Aguilar-Parrilla, F.; Acta Crystallographica Section B 50 (1994) 746–762; doi:10.1107/S0108768194004180

data_2101229
_publ_section_title
;
 The influence of the nitro group on the solid-state structure of
 4-nitropyrazoles: the cases of pyrazole, 3,5-dimethylpyrazole,
 3,5-di-<i>tert</i>-butylpyrazole and 3,5-diphenylpyrazole. I. Static
 aspects (crystallography and thermodynamics)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              746
_journal_page_last               762
_journal_paper_doi               10.1107/S0108768194004180
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C3 H3 N3 O2'
_chemical_formula_weight         113.08
_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                81.139(4)
_cell_angle_beta                 100.076(4)
_cell_angle_gamma                105.966(6)
_cell_formula_units_Z            6
_cell_length_a                   9.8831(7)
_cell_length_b                   9.6688(7)
_cell_length_c                   8.3417(4)
_cell_volume                     749.81(9)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.071
_exptl_crystal_density_diffrn    1.503
_cod_data_source_file            he0089.cif
_cod_data_source_block           he0089a
_cod_original_cell_volume        749.80(10)
_cod_database_code               2101229
The influence of the nitro group on the solid-state structure of 4-nitropyrazoles: the cases of pyrazole, 3,5-dimethylpyrazole, 3,5-di-<i>tert</i>-butylpyrazole and 3,5-diphenylpyrazole. I. Static aspects (crystallography and thermodynamics)
Llamas-Saiz, A. L.; Foces-Foces, C.; Cano, F. H.; Jiménez, P.; Laynez, J.; Meutermans, W.; Elguero, J.; Limbach, H.-H.; Aguilar-Parrilla, F.; Acta Crystallographica Section B 50 (1994) 746–762; doi:10.1107/S0108768194004180

data_2101230
_publ_section_title
;
 The influence of the nitro group on the solid-state structure of
 4-nitropyrazoles: the cases of pyrazole, 3,5-dimethylpyrazole,
 3,5-di-<i>tert</i>-butylpyrazole and 3,5-diphenylpyrazole. I. Static
 aspects (crystallography and thermodynamics)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              746
_journal_page_last               762
_journal_paper_doi               10.1107/S0108768194004180
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C11 H19 N3 O2'
_chemical_formula_weight         225.29
_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                 107.962(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6407(4)
_cell_length_b                   9.6180(4)
_cell_length_c                   12.6649(5)
_cell_volume                     1232.98(9)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.656
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             488
_cod_data_source_file            he0089.cif
_cod_data_source_block           he0089b
_cod_original_cell_volume        1233.00(10)
_cod_database_code               2101230
The influence of the nitro group on the solid-state structure of 4-nitropyrazoles: the cases of pyrazole, 3,5-dimethylpyrazole, 3,5-di-<i>tert</i>-butylpyrazole and 3,5-diphenylpyrazole. I. Static aspects (crystallography and thermodynamics)
Llamas-Saiz, A. L.; Foces-Foces, C.; Cano, F. H.; Jiménez, P.; Laynez, J.; Meutermans, W.; Elguero, J.; Limbach, H.-H.; Aguilar-Parrilla, F.; Acta Crystallographica Section B 50 (1994) 746–762; doi:10.1107/S0108768194004180

data_2101231
_publ_section_title
;
 The influence of the nitro group on the solid-state structure of
 4-nitropyrazoles: the cases of pyrazole, 3,5-dimethylpyrazole,
 3,5-di-<i>tert</i>-butylpyrazole and 3,5-diphenylpyrazole. I. Static
 aspects (crystallography and thermodynamics)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              746
_journal_page_last               762
_journal_paper_doi               10.1107/S0108768194004180
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C15 H11 N3 O2'
_chemical_formula_weight         265.27
_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                 99.339(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.1399(16)
_cell_length_b                   12.0814(9)
_cell_length_c                   11.5184(7)
_cell_volume                     2490.9(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.756
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1104
_cod_data_source_file            he0089.cif
_cod_data_source_block           he0089c
_cod_database_code               2101231
Neutron diffraction structure of α-cyclodextrin cyclopentanone hydrate at 20 K: host‒guest interactive disorder
Le Bas, G.; Mason, S. A.; Acta Crystallographica Section B 50 (1994) 717–724; doi:10.1107/S0108768194003976

data_2101232
_publ_section_title
;
 Neutron diffraction structure of \a-cyclodextrin cyclopentanone
 hydrate at 20 K: host--guest interactive disorder
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              717
_journal_page_last               724
_journal_paper_doi               10.1107/S0108768194003976
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '0.5(C36 H60 O30),0.5(C5 H8 O1),2.3(H2 O1)'
_chemical_formula_sum            'C21 H39 O18'
_chemical_formula_weight         1139
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6'
_symmetry_space_group_name_H-M   'P 6'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   23.7250(10)
_cell_length_b                   23.7250(10)
_cell_length_c                   7.9350(10)
_cell_volume                     3868.0(5)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.3177
_exptl_absorpt_coefficient_mu    0.293
_exptl_crystal_F_000             570
_cod_data_source_file            li0167.cif
_cod_data_source_block           li0167a
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-03-29
;
_cod_original_cell_volume        3868
_cod_database_code               2101232
The structure of aurichalcite, (Cu,Zn)~5~(OH)~6~(CO~3~)~2~, determined from a microcrystal
Harding, M. M.; Kariuki, B. M.; Cernik, R.; Cressey, G.; Acta Crystallographica Section B 50 (1994) 673–676; doi:10.1107/S0108768194007470

data_2101233
_publ_section_title
;
 The structure of aurichalcite, (Cu,Zn)~5~(OH)~6~(CO~3~)~2~, determined
 from a microcrystal
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              673
_journal_page_last               676
_journal_paper_doi               10.1107/S0108768194007470
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C2 H6 Cu O12 Zn3'
_chemical_formula_sum            'C2 H6 Cu O12 Zn3'
_chemical_formula_weight         545
_chemical_name_mineral           aurichalcite
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 101.04(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   13.82(2)
_cell_length_b                   6.419(3)
_cell_length_c                   5.29(3)
_cell_volume                     461(3)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.886(5)
_exptl_absorpt_coefficient_mu    22.7
_exptl_crystal_density_diffrn    3.93
_cod_data_source_file            mu0314.cif
_cod_data_source_block           mu0314a
_cod_original_sg_symbol_Hall     '-P 2y1'
_cod_database_code               2101233