LMucko/crystallography-open-database huggingface dataset:
Structures of racemic monofluoro-substituted mandelic acids, their relation to the thermochemical properties and an analysis of short intermolecular fluorine–carbon contacts
Larsen, S.; Marthi, K.; Acta Crystallographica Section B 50 (1994) 373–381; doi:10.1107/S0108768193010766

data_2101144
_publ_section_title
;
 Structures of racemic monofluoro-substituted mandelic acids, their
 relation to the thermochemical properties and an analysis of short
 intermolecular fluorine--carbon contacts
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              373
_journal_page_last               381
_journal_paper_doi               10.1107/S0108768193010766
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C8 H7 F O3'
_chemical_formula_weight         170.14
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.4685(9)
_cell_length_b                   16.497(2)
_cell_length_c                   9.7677(8)
_cell_volume                     1525.7(3)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.0802
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             704
_cod_data_source_file            ab0316.cif
_cod_data_source_block           para
_cod_original_cell_volume        1525.7(5)
_cod_database_code               2101144
Crystal structure of β-Al~4.5~FeSi
Rømming, C.; Hansen, V.; Gjønnes, J.; Acta Crystallographica Section B 50 (1994) 307–312; doi:10.1107/S0108768193013096

data_2101145
_publ_section_title
;
 Crystal structure of \b-Al~4.5~FeSi
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              307
_journal_page_last               312
_journal_paper_doi               10.1107/S0108768193013096
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Al4 Fe Si'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.42(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   6.161(3)
_cell_length_b                   6.175(3)
_cell_length_c                   20.813(6)
_cell_volume                     791.8(6)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_cod_data_source_file            ab0317.cif
_cod_data_source_block           ab0317a
_cod_database_code               2101145
Incommensurately modulated structure of γ-PAMC: new experimental evidence for amplitude and phase fluctuations
Meyer, M.; Paciorek, W. A.; Schenk, K. J.; Chapuis, G.; Depmeier, W.; Acta Crystallographica Section B 50 (1994) 333–343; doi:10.1107/S0108768193011425

data_2101146
_publ_section_title
;
 Incommensurately modulated structure of \g-PAMC: new experimental
 evidence for amplitude and phase fluctuations
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              333
_journal_page_last               343
_journal_paper_doi               10.1107/S0108768193011425
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C6 H20 Cl4 Mn1 N2'
_chemical_formula_sum            'C6 H20 Cl4 Mn N2'
_chemical_formula_weight         316.98
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-A 2ab 2ab'
_space_group_name_H-M_alt        'A e m a'
_space_group_ssg_IT_number       64.3
_space_group_ssg_name_IT         'A b m a (\a 0 1) 0 0 0'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.414(2)
_cell_length_b                   7.289(2)
_cell_length_c                   26.803(7)
_cell_volume                     1448.5(7)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6563
_diffrn_standards_decay_%        30
_exptl_absorpt_coefficient_mu    14.01
_exptl_absorpt_correction_T_max  18.789
_exptl_absorpt_correction_T_min  1.567
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.618
_exptl_crystal_size_mid          0.612
_exptl_crystal_size_min          0.064
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_reflns_number_observed          1056
_reflns_number_total             1888
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du0377.cif
_cod_data_source_block           du0377a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1448.5
_cod_original_formula_sum        'C6 H20 Cl4 Mn1 N2'
_cod_database_code               2101146
Oxalic acid dihydrate – an accurate low-temperature structural study using high-resolution neutron powder diffraction
Lehmann, A.; Luger, P.; Lehmann, C. W.; Ibberson, R. M.; Acta Crystallographica Section B 50 (1994) 344–348; doi:10.1107/S0108768193011656

data_2101147
_publ_section_title
;
 Oxalic acid dihydrate -- an accurate low-temperature structural study
 using high-resolution neutron powder diffraction
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              344
_journal_page_last               348
_journal_paper_doi               10.1107/S0108768193011656
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C2 D2 O4 , 2D2 O'
_chemical_formula_sum            'C2 D6 O6'
_chemical_formula_weight         126.03
_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                 105.97780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.13661(4)
_cell_length_b                   3.475010(10)
_cell_length_c                   11.97044(2)
_cell_volume                     245.4056(18)
_exptl_crystal_density_diffrn    1.706
_cod_data_source_file            mu0311.cif
_cod_data_source_block           mu0311a
_cod_original_cell_volume        245.406
_cod_database_code               2101147
Oxalic acid dihydrate – an accurate low-temperature structural study using high-resolution neutron powder diffraction
Lehmann, A.; Luger, P.; Lehmann, C. W.; Ibberson, R. M.; Acta Crystallographica Section B 50 (1994) 344–348; doi:10.1107/S0108768193011656

data_2101148
_publ_section_title
;
 Oxalic acid dihydrate -- an accurate low-temperature structural study
 using high-resolution neutron powder diffraction
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              344
_journal_page_last               348
_journal_paper_doi               10.1107/S0108768193011656
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C2 D2 O4 , 2D2 O'
_chemical_formula_sum            'C2 D6 O6'
_chemical_formula_weight         126.03
_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                 106.0599(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.13338(6)
_cell_length_b                   3.500180(10)
_cell_length_c                   11.98334(4)
_cell_volume                     247.218(3)
_exptl_crystal_density_diffrn    1.694
_cod_data_source_file            mu0311.cif
_cod_data_source_block           mu0311b
_cod_original_cell_volume        247.218
_cod_database_code               2101148
Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures
Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.; Acta Crystallographica Section B 50 (1994) 363–373; doi:10.1107/S0108768193008523

data_2101149
_publ_section_title
;
 Structure and crystal packing of 4-aminobenzonitriles and
 4-amino-3,5-dimethylbenzonitriles at various temperatures
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              363
_journal_page_last               373
_journal_paper_doi               10.1107/S0108768193008523
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C7 H6 N2'
_chemical_formula_weight         118.1
_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                   5.753(2)
_cell_length_b                   7.503(2)
_cell_length_c                   14.270(2)
_cell_volume                     616.0(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.08
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             248
_cod_data_source_file            se0122.cif
_cod_data_source_block           se0122a
_cod_original_cell_volume        616.0(2)
_cod_database_code               2101149
Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures
Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.; Acta Crystallographica Section B 50 (1994) 363–373; doi:10.1107/S0108768193008523

data_2101150
_publ_section_title
;
 Structure and crystal packing of 4-aminobenzonitriles and
 4-amino-3,5-dimethylbenzonitriles at various temperatures
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              363
_journal_page_last               373
_journal_paper_doi               10.1107/S0108768193008523
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H10 N2'
_chemical_formula_weight         146.2
_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                 91.59(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.304(2)
_cell_length_b                   7.937(2)
_cell_length_c                   17.203(2)
_cell_volume                     860.4(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.07
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             312
_cod_data_source_file            se0122.cif
_cod_data_source_block           se0122b
_cod_original_cell_volume        860.4(2)
_cod_database_code               2101150
Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures
Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.; Acta Crystallographica Section B 50 (1994) 363–373; doi:10.1107/S0108768193008523

data_2101151
_publ_section_title
;
 Structure and crystal packing of 4-aminobenzonitriles and
 4-amino-3,5-dimethylbenzonitriles at various temperatures
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              363
_journal_page_last               373
_journal_paper_doi               10.1107/S0108768193008523
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H10 N2'
_chemical_formula_weight         146.2
_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                 90.95(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.325(2)
_cell_length_b                   7.917(2)
_cell_length_c                   17.026(3)
_cell_volume                     852.5(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.07
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_F_000             312
_cod_data_source_file            se0122.cif
_cod_data_source_block           se0122c
_cod_original_cell_volume        852.5(2)
_cod_database_code               2101151
Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures
Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.; Acta Crystallographica Section B 50 (1994) 363–373; doi:10.1107/S0108768193008523

data_2101152
_publ_section_title
;
 Structure and crystal packing of 4-aminobenzonitriles and
 4-amino-3,5-dimethylbenzonitriles at various temperatures
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              363
_journal_page_last               373
_journal_paper_doi               10.1107/S0108768193008523
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C11 H14 N2'
_chemical_formula_weight         174.2
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 41n 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.737(2)
_cell_length_b                   7.737(2)
_cell_length_c                   16.594(3)
_cell_volume                     993.3(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.07
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             376
_cod_data_source_file            se0122.cif
_cod_data_source_block           se0122d
_cod_original_cell_volume        993.3(3)
_cod_database_code               2101152
Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures
Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.; Acta Crystallographica Section B 50 (1994) 363–373; doi:10.1107/S0108768193008523

data_2101153
_publ_section_title
;
 Structure and crystal packing of 4-aminobenzonitriles and
 4-amino-3,5-dimethylbenzonitriles at various temperatures
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              363
_journal_page_last               373
_journal_paper_doi               10.1107/S0108768193008523
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H12 N2'
_chemical_formula_weight         160.2
_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                 92.51(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.482(2)
_cell_length_b                   7.990(2)
_cell_length_c                   15.322(2)
_cell_volume                     915.1(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.07
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             344
_cod_data_source_file            se0122.cif
_cod_data_source_block           se0122e
_cod_original_cell_volume        915.1(2)
_cod_database_code               2101153
Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures
Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.; Acta Crystallographica Section B 50 (1994) 363–373; doi:10.1107/S0108768193008523

data_2101154
_publ_section_title
;
 Structure and crystal packing of 4-aminobenzonitriles and
 4-amino-3,5-dimethylbenzonitriles at various temperatures
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              363
_journal_page_last               373
_journal_paper_doi               10.1107/S0108768193008523
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H12 N2'
_chemical_formula_weight         160.2
_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                 92.37(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.466(2)
_cell_length_b                   7.906(2)
_cell_length_c                   15.251(2)
_cell_volume                     899.4(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.07
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             344
_cod_data_source_file            se0122.cif
_cod_data_source_block           se0122f
_cod_original_cell_volume        899.4(2)
_cod_database_code               2101154
Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures
Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.; Acta Crystallographica Section B 50 (1994) 363–373; doi:10.1107/S0108768193008523

data_2101155
_publ_section_title
;
 Structure and crystal packing of 4-aminobenzonitriles and
 4-amino-3,5-dimethylbenzonitriles at various temperatures
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              363
_journal_page_last               373
_journal_paper_doi               10.1107/S0108768193008523
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H12 N2'
_chemical_formula_weight         160.2
_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                 92.18
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.467(2)
_cell_length_b                   7.862(2)
_cell_length_c                   15.218(2)
_cell_volume                     892.7(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.07
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             344
_cod_data_source_file            se0122.cif
_cod_data_source_block           se0122g
_cod_original_cell_volume        892.7(2)
_cod_database_code               2101155
Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures
Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.; Acta Crystallographica Section B 50 (1994) 363–373; doi:10.1107/S0108768193008523

data_2101156
_publ_section_title
;
 Structure and crystal packing of 4-aminobenzonitriles and
 4-amino-3,5-dimethylbenzonitriles at various temperatures
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              363
_journal_page_last               373
_journal_paper_doi               10.1107/S0108768193008523
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H12 N2'
_chemical_formula_weight         160.2
_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                 92.06(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.467(2)
_cell_length_b                   7.842(2)
_cell_length_c                   15.203(2)
_cell_volume                     889.7(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.07
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             344
_cod_data_source_file            se0122.cif
_cod_data_source_block           se0122h
_cod_original_cell_volume        889.7(2)
_cod_database_code               2101156