LMucko/crystallography-open-database huggingface dataset:
Rich Polymorphism of a Metal-Organic Framework in Pressure-Temperature Space.
Widmer, Remo N.; Lampronti, Giulio I.; Chibani, Siwar; Wilson, Craig W.; Anzellini, Simone; Farsang, Stefan; Kleppe, Annette K.; Casati, Nicola P. M.; MacLeod, Simon G.; Redfern, Simon A. T.; Coudert, François-Xavier; Bennett, Thomas D.; Journal of the American Chemical Society 141 (2019) 9330–9337; doi:10.1021/jacs.9b03234

data_4128748
_publ_section_title
;
 Rich Polymorphism of a Metal-Organic Framework in Pressure-Temperature
 Space.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9330
_journal_page_last               9337
_journal_paper_doi               10.1021/jacs.9b03234
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'Zn N4 C6 H6'
_chemical_formula_structural     'Zn (N2 C3 H3)2'
_chemical_formula_sum            'C6 H6 N4 Zn'
_chemical_formula_weight         199.53
_chemical_name_common            ZIF-4-cp-II
_chemical_name_systematic
'catena-(tetrakis(&#x00CE;&#x00BC;2-Imidazolato-N,N')-di-zinc(ii) clathrate)'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   14.56659
_cell_length_b                   14.44478
_cell_length_c                   15.45102
_cell_measurement_temperature    313
_cell_volume                     3251.067
_computing_cell_refinement       'Topas Academic V6'
_computing_data_reduction        Dawn
_computing_structure_refinement  'Topas Academic V6'
_computing_structure_solution    'Topas Academic V6'
_diffrn_ambient_pressure         200000
_diffrn_ambient_temperature      313
_diffrn_measurement_device_type  'Diamond Light Source, Beamline I15'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4246
_exptl_absorpt_coefficient_mu    0.7153
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.581
_pd_block_id                     ZIF-4-cp-II
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        7
_pd_meas_2theta_range_min        2
_pd_proc_ls_background_function  Chebyshev
_pd_proc_ls_pref_orient_corr     'Spherical harmonics'
_pd_proc_ls_profile_function     'TCHZ  '
_pd_proc_ls_prof_wR_factor       0.618
_refine_ls_goodness_of_fit_all   23.634
_refine_ls_hydrogen_treatment    'added manually'
_refine_ls_number_parameters     30
_refine_ls_R_factor_all          0.0627
_cod_data_source_file            ja9b03234_si_008.cif
_cod_data_source_block           ZIF-4-cp-II
_cod_original_cell_volume        3251.07
_cod_original_formula_sum        'Zn N4 C6 H6'
_cod_database_code               4128748
A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs.
Bhardwaj, Rajni M.; McMahon, Jennifer A.; Nyman, Jonas; Price, Louise S.; Konar, Sumit; Oswald, Iain D. H.; Pulham, Colin R.; Price, Sarah L.; Reutzel-Edens, Susan M; Journal of the American Chemical Society 141 (2019) 13887–13897; doi:10.1021/jacs.9b06634

data_4128839
_publ_section_title
;
 A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal
 Structure Prediction, Produces Ten Diverse Polymorphs.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13887
_journal_page_last               13897
_journal_paper_doi               10.1021/jacs.9b06634
_journal_volume                  141
_journal_year                    2019
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C22 H19 N5 O'
_chemical_formula_sum            'C22 H19 N5 O'
_chemical_formula_weight         369.42
_chemical_name_common            'TGF beta'
_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_Int_Tables_number      14
_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                 95.302(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4305(17)
_cell_length_b                   11.3245(11)
_cell_length_c                   9.1511(9)
_cell_measurement_temperature    298
_cell_measurement_wavelength     1.54180
_cell_volume                     2005.0(3)
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'Panalytical Empyrean'
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    0.079
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             776
_pd_char_colour                  colourless
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.014
_pd_meas_2theta_range_max        70.0
_pd_meas_2theta_range_min        2.001
_pd_proc_ls_prof_R_factor        0.098
_pd_proc_ls_prof_wR_expected     0.0109
_pd_proc_ls_prof_wR_factor       0.0941
_pd_spec_mount_mode              transmission
_pd_spec_shape                   capillary
_refine_ls_goodness_of_fit_all   8.603
_refine_ls_shift/su_max          0.00895746647
_cod_data_source_file            ja9b06634_si_001.cif
_cod_data_source_block           Galunisertib_FORM_I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4128839
A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs.
Bhardwaj, Rajni M.; McMahon, Jennifer A.; Nyman, Jonas; Price, Louise S.; Konar, Sumit; Oswald, Iain D. H.; Pulham, Colin R.; Price, Sarah L.; Reutzel-Edens, Susan M; Journal of the American Chemical Society 141 (2019) 13887–13897; doi:10.1021/jacs.9b06634

data_4128843
_publ_section_title
;
 A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal
 Structure Prediction, Produces Ten Diverse Polymorphs.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13887
_journal_page_last               13897
_journal_paper_doi               10.1021/jacs.9b06634
_journal_volume                  141
_journal_year                    2019
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C22 H19 N5 O'
_chemical_formula_sum            'C22 H19 N5 O'
_chemical_formula_weight         369.42
_chemical_name_common            'TGF beta'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 116.545(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2599(3)
_cell_length_b                   19.6072(14)
_cell_length_c                   12.6913(6)
_cell_measurement_temperature    298(2)
_cell_measurement_wavelength     1.54180
_cell_volume                     1838.73(17)
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'Panalytical Empyrean'
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             776
_pd_char_colour                  colourless
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.014
_pd_meas_2theta_range_max        70.0
_pd_meas_2theta_range_min        2.001
_pd_proc_ls_background_function  Chebychev
_pd_proc_ls_profile_function     'fundamental parameters'
_pd_proc_ls_prof_R_factor        0.0358
_pd_proc_ls_prof_wR_expected     0.0163
_pd_proc_ls_prof_wR_factor       0.0454
_pd_spec_mount_mode              transmission
_pd_spec_shape                   capillary
_refine_ls_goodness_of_fit_all   2.783
_refine_ls_shift/su_max          0.002898875
_cod_data_source_file            ja9b06634_si_001.cif
_cod_data_source_block           Galunisertib_FORM_V
_cod_original_cell_volume        1838.72(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4128843
A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs.
Bhardwaj, Rajni M.; McMahon, Jennifer A.; Nyman, Jonas; Price, Louise S.; Konar, Sumit; Oswald, Iain D. H.; Pulham, Colin R.; Price, Sarah L.; Reutzel-Edens, Susan M; Journal of the American Chemical Society 141 (2019) 13887–13897; doi:10.1021/jacs.9b06634

data_4128845
_publ_section_title
;
 A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal
 Structure Prediction, Produces Ten Diverse Polymorphs.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13887
_journal_page_last               13897
_journal_paper_doi               10.1021/jacs.9b06634
_journal_volume                  141
_journal_year                    2019
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C22 H19 N5 O'
_chemical_formula_sum            'C22 H19 N5 O'
_chemical_formula_weight         369.42
_chemical_name_common            'TGF beta'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.707(19)
_cell_angle_beta                 100.094(15)
_cell_angle_gamma                83.303(19)
_cell_formula_units_Z            4
_cell_length_a                   8.134(2)
_cell_length_b                   12.620(4)
_cell_length_c                   18.059(3)
_cell_measurement_temperature    298
_cell_measurement_wavelength     1.54180
_cell_volume                     1806.9(8)
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'Panalytical Empyrean'
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             776
_pd_char_colour                  colourless
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.014
_pd_meas_2theta_range_max        70.0
_pd_meas_2theta_range_min        2.001
_pd_proc_ls_prof_R_factor        0.0486
_pd_proc_ls_prof_wR_expected     0.0106
_pd_proc_ls_prof_wR_factor       0.0564
_pd_spec_mount_mode              transmission
_pd_spec_shape                   capillary
_refine_ls_goodness_of_fit_all   4.23
_refine_ls_shift/su_max          0.00832127
_cod_data_source_file            ja9b06634_si_001.cif
_cod_data_source_block           Galunisertib_Form_VII
_cod_original_cell_volume        1806.8(8)
_cod_database_code               4128845
A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs.
Bhardwaj, Rajni M.; McMahon, Jennifer A.; Nyman, Jonas; Price, Louise S.; Konar, Sumit; Oswald, Iain D. H.; Pulham, Colin R.; Price, Sarah L.; Reutzel-Edens, Susan M; Journal of the American Chemical Society 141 (2019) 13887–13897; doi:10.1021/jacs.9b06634

data_4128847
_publ_section_title
;
 A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal
 Structure Prediction, Produces Ten Diverse Polymorphs.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13887
_journal_page_last               13897
_journal_paper_doi               10.1021/jacs.9b06634
_journal_volume                  141
_journal_year                    2019
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C22 H19 N5 O'
_chemical_formula_sum            'C22 H19 N5 O'
_chemical_formula_weight         369.42
_chemical_name_common            'TGF beta'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 98.879(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3011(3)
_cell_length_b                   20.8473(5)
_cell_length_c                   8.10637(17)
_cell_measurement_temperature    298
_cell_measurement_wavelength     1.54180
_cell_volume                     1886.95(8)
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'Panalytical Empyrean'
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             776
_pd_char_colour                  colourless
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.014
_pd_meas_2theta_range_max        70.0
_pd_meas_2theta_range_min        2.001
_pd_proc_ls_prof_R_factor        0.0386
_pd_proc_ls_prof_wR_expected     0.0113
_pd_proc_ls_prof_wR_factor       0.0435
_pd_spec_mount_mode              transmission
_pd_spec_shape                   capillary
_refine_ls_goodness_of_fit_all   3.860
_refine_ls_shift/su_max          0.00854327
_cod_data_source_file            ja9b06634_si_001.cif
_cod_data_source_block           Galunisertib_FORM_IX
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4128847
Selective Formation of Yttrium Manganese Oxides through Kinetically Competent Assisted Metathesis Reactions.
Todd, Paul K.; Neilson, James R.; Journal of the American Chemical Society 141 (2019) 1191–1195; doi:10.1021/jacs.8b10123

data_4129048
_publ_section_title
;
 Selective Formation of Yttrium Manganese Oxides through Kinetically
 Competent Assisted Metathesis Reactions.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1191
_journal_page_last               1195
_journal_paper_doi               10.1021/jacs.8b10123
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'Mn2 O7 Y2'
_chemical_formula_weight         399.68
_chemical_name_common            'yttrium manganese oxide'
_chemical_name_systematic        'diyttrium dimanganese(IV) heptoxide'
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.9099(17)
_cell_length_b                   9.9099(17)
_cell_length_c                   9.9099(17)
_cell_measurement_temperature    298
_cell_measurement_theta_max      140
_cell_measurement_theta_min      1
_cell_volume                     973.2(3)
_computing_structure_refinement  TOPAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'HB2A, HFIR, ORNL'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.54
_diffrn_radiation_wavelength_details 'HB2A, HFIR, ORNL'
_exptl_crystal_density_diffrn    5.454
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_cod_data_source_file            ja8b10123_si_002.cif
_cod_data_source_block           Y2Mn2O7_300K_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        973.2(5)
_cod_original_sg_symbol_Hall     '-F 4vw 2vw'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4129048
Selective Formation of Yttrium Manganese Oxides through Kinetically Competent Assisted Metathesis Reactions.
Todd, Paul K.; Neilson, James R.; Journal of the American Chemical Society 141 (2019) 1191–1195; doi:10.1021/jacs.8b10123

data_4129049
_publ_section_title
;
 Selective Formation of Yttrium Manganese Oxides through Kinetically
 Competent Assisted Metathesis Reactions.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1191
_journal_page_last               1195
_journal_paper_doi               10.1021/jacs.8b10123
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'Mn O3.11 Y'
_chemical_formula_weight         191.84
_chemical_name_common            'Yttrium manganese oxide'
_chemical_name_systematic        'Yttrium trimanganese(III) trioxide'
_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                   5.6452(4)
_cell_length_b                   7.3942(4)
_cell_length_c                   5.2218(3)
_cell_measurement_temperature    298
_cell_measurement_theta_max      140
_cell_measurement_theta_min      1
_cell_volume                     217.97(2)
_computing_structure_refinement  TOPAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'HB2A, HFIR, ORNL'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.54
_diffrn_radiation_wavelength_details 'HB-2A, HFIR, ORNL'
_exptl_crystal_density_diffrn    5.845
_refine_ls_goodness_of_fit_all   10.282
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_restraints     0
_cod_data_source_file            ja8b10123_si_003.cif
_cod_data_source_block           YMnO3_300K_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4129049
Isotope Labeling Reveals Fast Atomic and Molecular Exchange in Mechanochemical Milling Reactions.
Lukin, Stipe; Tireli, Martina; Stolar, Tomislav; Barišić, Dajana; Blanco, Maria Valeria; di Michiel, Marco; Užarević, Krunoslav; Halasz, Ivan; Journal of the American Chemical Society 141 (2019) 1212–1216; doi:10.1021/jacs.8b12149

data_4129050
_publ_section_title
;
 Isotope Labeling Reveals Fast Atomic and Molecular Exchange in
 Mechanochemical Milling Reactions.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1212
_journal_page_last               1216
_journal_paper_doi               10.1021/jacs.8b12149
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C7 H6 O2, C5 H5 N O'
_chemical_formula_sum            'C12 H11 N O3'
_chemical_formula_weight         217.22
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 125.36507(84)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.47380(19)
_cell_length_b                   14.00094(36)
_cell_length_c                   11.47243(31)
_cell_measurement_temperature    293
_cell_volume                     1109.95(5)
_computing_cell_refinement       Topas
_computing_data_collection       Panalytical
_computing_data_reduction        none
_computing_structure_refinement  Topas
_computing_structure_solution    Topas
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
Laboratory powder diffractometer Panalytical Aeris
;
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.300
_pd_proc_ls_prof_R_factor        0.042
_pd_proc_ls_prof_wR_factor       0.054
_refine_ls_goodness_of_fit_all   2.71
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     61
_refine_ls_R_Fsqd_factor         0.025
_refine_ls_shift/su_max          <0.01
_cod_data_source_file            ja8b12149_si_002.cif
_cod_data_source_block           bapyo
_cod_original_cell_volume        1109.953(50)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4129050
Synthesis and X-Ray Structure of 3,3'-Dimethyl-5,5'-diphenyl-4,4'-bi-4H-1,2,4-triazole
Carlsen, Per H. J.; Iversen, Erik H.; Samuelsen, Emil J.; Helgesson, Goran; Jagner, Susan; Acta Chemica Scandinavica 46 (1992) 200–204; doi:10.3891/acta.chem.scand.46-0200

data_1559126
_publ_section_title
;
 Synthesis and X-Ray Structure of
 3,3'-Dimethyl-5,5'-diphenyl-4,4'-bi-4H-1,2,4-triazole
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              200
_journal_page_last               204
_journal_paper_doi               10.3891/acta.chem.scand.46-0200
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C18 H16 N6'
_chemical_formula_weight         316.4
_chemical_name_common
;
3,3'-Dimethyl-5,5'-diphenyl-4,4'-bi-4H-1,2,4-triazole
;
_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_Int_Tables_number      14
_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                 96.60(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.072(6)
_cell_length_b                   11.393(12)
_cell_length_c                   15.698(3)
_cell_volume                     1612(2)
_diffrn_ambient_temperature      123
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.077
_exptl_crystal_density_diffrn    1.30
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1686
_refine_ls_R_factor_gt           0.050
_refine_ls_wR_factor_gt          0.054
_cod_data_source_file            Acta-Chem-Scand-1992-46-200.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559126