LMucko/crystallography-open-database huggingface dataset:
Application of hydrogen-bond propensity calculations to an indomethacin–nicotinamide (1 : 1) co-crystal
Majumder, Mridul; Buckton, Graham; Rawlinson-Malone, Clare F.; Williams, Adrian C.; Spillman, Mark J.; Pidcock, Elna; Shankland, Kenneth; CrystEngComm 15 (2013) 4041–; doi:10.1039/c3ce40367j

data_7209836
_publ_section_title
;
 Application of hydrogen-bond propensity calculations to an
 indomethacin--nicotinamide (1&#x2009;:&#x2009;1) co-crystal
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              4041
_journal_paper_doi               10.1039/c3ce40367j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C19 H16 Cl N O4, C6 H6 N2 O'
_chemical_formula_sum            'C25 H22 Cl N3 O5'
_chemical_formula_weight         479.91
_chemical_melting_point          396
_chemical_name_common            'Indomethacin Nicotinamide (1/1)'
_chemical_name_systematic
;
2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid
Pyridine-3-carboxamide (1/1)
;
_space_group_IT_number           14
_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                 97.311(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1980(8)
_cell_length_b                   5.0156(2)
_cell_length_c                   27.3815(15)
_cell_measurement_temperature    293
_cell_volume                     2342.68(19)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
Bruker AXS D8 Advance X-ray powder diffractometer
;
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_colour            off-white
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       'Polycrystalline powder'
_pd_proc_ls_prof_wR_factor       2.91
_cod_data_source_file            c3ce40367j.txt
_cod_data_source_block           IND-NIC
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7209836
New contribution in the study of the Bi2 Te3 - Bi2 Se3 system
Dumas, J.F.; Brun, G.; Liautard, B.; Tedenac, J.C.; Maurin, M.; Thermochimica Acta 122 (1987) 135–141; doi:10.1016/0040-6031(87)80113-2

data_1511976
_publ_section_title
;
 New contribution in the study of the Bi2 Te3 - Bi2 Se3 system
;
_journal_name_full               'Thermochimica Acta'
_journal_page_first              135
_journal_page_last               141
_journal_paper_doi               10.1016/0040-6031(87)80113-2
_journal_volume                  122
_journal_year                    1987
_chemical_formula_structural     'Bi2 (Te2.4 Se0.6)'
_chemical_formula_sum            'Bi2 Se0.6 Te2.4'
_chemical_name_systematic
;
Bismuth Telluride Selenide (2/2.4/0.6)
;
_space_group_IT_number           166
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            3
_cell_length_a                   4.33
_cell_length_b                   4.33
_cell_length_c                   30.16
_cell_volume                     489.709
_cod_data_source_file            Bi-Te-Se_DC239.cif
_cod_data_source_block           chateigner
_cod_original_cell_volume        489.71
_cod_original_sg_symbol_H-M      'R -3 m H'
_cod_database_code               1511976
Stress acidulated amphoteric molecules and mechanochromism via reversible intermolecular proton transfer
Yi Wang; Minjie Li; Yumo Zhang; Jin Yang; Shaoyin Zhu; Lan Sheng; Xudong Wang; Bing Yang; Sean Xiao-An Zhang; Chem.Commun. 49 (2013) 6587–; doi:10.1039/c3cc42747a

data_7109509
_publ_section_title
;
 Stress acidulated amphoteric molecules and mechanochromism via reversible
 intermolecular proton transfer
;
_journal_name_full               Chem.Commun.
_journal_page_first              6587
_journal_paper_doi               10.1039/c3cc42747a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C18 H16 N2 O3'
_chemical_formula_weight         308.330
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             12-05-14
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             12-05-14
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 92.596(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   16.289(5)
_cell_length_b                   5.772(5)
_cell_length_c                   16.527(5)
_cell_volume                     1552.3(15)
_refine_ls_R_factor_all          0.067
_cod_data_source_file            c3cc42747a-1.cif
_cod_data_source_block           exp_14064
_cod_depositor_comments
;
 Changing the _geom_angle_atom_site_symbol_1, _geom_angle_atom_site_symbol_2,
 _geom_angle_atom_site_symbol_3, _geom_bond_atom_site_symbol_1,
 _geom_bond_atom_site_symbol_2 tags to the _geom_angle_atom_site_label_1,
 _geom_angle_atom_site_label_2, _geom_angle_atom_site_label_3,
 _geom_bond_atom_site_label_1, _geom_bond_atom_site_label_2 tags.

 Antanas Vaitkus,
 2017-01-29
;
_cod_original_sg_symbol_Hall     -P_2yn
_cod_database_code               7109509
Stress acidulated amphoteric molecules and mechanochromism via reversible intermolecular proton transfer
Yi Wang; Minjie Li; Yumo Zhang; Jin Yang; Shaoyin Zhu; Lan Sheng; Xudong Wang; Bing Yang; Sean Xiao-An Zhang; Chem.Commun. 49 (2013) 6587–; doi:10.1039/c3cc42747a

data_7109511
_publ_section_title
;
 Stress acidulated amphoteric molecules and mechanochromism via reversible
 intermolecular proton transfer
;
_journal_name_full               Chem.Commun.
_journal_page_first              6587
_journal_paper_doi               10.1039/c3cc42747a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C18 H16 N2 O3'
_chemical_formula_weight         308.330
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             12-05-14
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             12-05-14
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 102.223(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   8.578(5)
_cell_length_b                   17.638(5)
_cell_length_c                   10.333(5)
_cell_volume                     1527.9(12)
_refine_ls_R_factor_all          0.070
_cod_data_source_file            c3cc42747a-1.cif
_cod_data_source_block           120415-wx01-kwq
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_database_code               7109511
Cluster-packing geometry for Al-based F-type icosahedral alloys
Fujita, Nobuhisa; Takano, Hikari; Yamamoto, Akiji; Tsai, An-Pang; Acta Crystallographica Section A 69 (2013) 322–340; doi:10.1107/S0108767313005035

data_2310113
_publ_section_title
;
 Cluster-packing geometry for Al-based F-type icosahedral alloys
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              322
_journal_page_last               340
_journal_paper_doi               10.1107/S0108767313005035
_journal_volume                  69
_journal_year                    2013
_chemical_formula_sum            'Al72.515 Cr4.928 Fe7.853 Pd22.498'
_space_group_IT_number           205
_symmetry_Int_Tables_number      205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            40
_cell_length_a                   40.54050
_cell_length_b                   40.54050
_cell_length_c                   40.54050
_cell_volume                     66629.615
_pd_phase_name                   'Al72.515 Cr4.928 Fe7.853 Pd22.498'
_cod_data_source_file            dm5040.cif
_cod_data_source_block           I
_cod_depositor_comments
;
  Since the _pd_phase_name data value looks exactely like a formula
  (_chemical_formula_sum), and gives an exact Z value
  (_cell_formula_units_Z) of 40, these values are inferred and
  inserted into the COD CIF.

  Saulius Gra\<zulis
  2013-07-12
;
_cod_database_code               2310113
Synthesis, photophysics and electrochemistry of novel, nitrogen-containing heterocyclic derivatives
Branowska, Danuta; Chaciak, Bartosz; Siuchta, Olga; Olender, Ewa; Ledwon, Przemyslaw; Lapkowski, Mieczyslaw; Poronik, Eugenij; Wysocki, Waldemar; Karczmarzyk, Zbigniew; Skora, Lukasz; Filapek, Michał; Krompiec, Stanislaw; Urbanczyk-Lipkowska, Zofia; Kalicki, Przemyslaw; New Journal of Chemistry 37 (2013) 1982–; doi:10.1039/c3nj00078h

data_7053042
_publ_section_title
;
 Synthesis, photophysics and electrochemistry of novel,
 nitrogen-containing heterocyclic derivatives
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1982
_journal_paper_doi               10.1039/c3nj00078h
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C7 H5 N3 S'
_chemical_formula_weight         163.20
_chemical_melting_point          345
_chemical_name_systematic
;
3-Thiophen-2-yl-1,2,4-triazine
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.248(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.5650(5)
_cell_length_b                   13.2920(16)
_cell_length_c                   10.0843(12)
_cell_volume                     741.50(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       prism
_exptl_crystal_preparation       acetone
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_obs          0.0921
_refine_ls_wR_factor_obs         0.2418
_refine_ls_wR_factor_ref         0.2595
_cod_data_source_file            c3nj00078h.txt
_cod_data_source_block           1
_cod_database_code               7053042
Synthesis, photophysics and electrochemistry of novel, nitrogen-containing heterocyclic derivatives
Branowska, Danuta; Chaciak, Bartosz; Siuchta, Olga; Olender, Ewa; Ledwon, Przemyslaw; Lapkowski, Mieczyslaw; Poronik, Eugenij; Wysocki, Waldemar; Karczmarzyk, Zbigniew; Skora, Lukasz; Filapek, Michał; Krompiec, Stanislaw; Urbanczyk-Lipkowska, Zofia; Kalicki, Przemyslaw; New Journal of Chemistry 37 (2013) 1982–; doi:10.1039/c3nj00078h

data_7053043
_publ_section_title
;
 Synthesis, photophysics and electrochemistry of novel,
 nitrogen-containing heterocyclic derivatives
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1982
_journal_paper_doi               10.1039/c3nj00078h
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C11 H7 N3 S2'
_chemical_formula_weight         245.32
_chemical_melting_point          415.0(10)
_chemical_name_systematic
;
3-(2,2'-Bithiophen-5-yl)-1,2,4-triazine
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.157(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4965(5)
_cell_length_b                   6.1169(3)
_cell_length_c                   13.1345(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1079.95(8)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       plate
_exptl_crystal_preparation       propan-2-ol
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_obs          0.0440
_refine_ls_wR_factor_obs         0.1195
_refine_ls_wR_factor_ref         0.1238
_cod_data_source_file            c3nj00078h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '414-416' was changed to '415.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7053043
Stability and solid-state polymerization reactivity of imidazolyl- and benzimidazolyl-substituted diacetylenes: pivotal role of lattice water
Fahsi, Karim; Deschamps, Jérôme; Chougrani, Kamel; Viau, Lydie; Boury, Bruno; Vioux, André; van der Lee, Arie; Dutremez, Sylvain G.; CrystEngComm 15 (2013) 4261–; doi:10.1039/c3ce27057b

data_7210089
_publ_section_title
;
 Stability and solid-state polymerization reactivity of imidazolyl- and
 benzimidazolyl-substituted diacetylenes: pivotal role of lattice water
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4261
_journal_paper_doi               10.1039/c3ce27057b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C20 H14 N4, H2 O'
_chemical_formula_sum            'C20 H16 N4 O'
_chemical_formula_weight         328.37
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.38883
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.537803
_cell_length_b                   19.75839
_cell_length_c                   19.85653
_cell_volume                     1772.462
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type
;
PANAlytical Xpert-Pro diffractometer
;
_diffrn_radiation_type           X-rays
_diffrn_radiation_wavelength     1.541
_diffrn_source                   'sealed tube'
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        62.526
_pd_proc_2theta_range_min        5.015
_pd_proc_ls_prof_wR_expected     0.03524
_pd_proc_ls_prof_wR_factor       0.06921
_pd_proc_number_of_points        3384
_cod_data_source_file            c3ce27057b.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7210089
Crystal structure, properties and nanostructuring of a new layered chalcogenide semiconductor, Bi2MnTe4
Lee, Dong Sun; Kim, Tae-Hoon; Park, Cheol-Hee; Chung, Chan-Yeup; Lim, Young Soo; Seo, Won-Seon; Park, Hyung-Ho; CrystEngComm 15 (2013) 5532–; doi:10.1039/c3ce40643a

data_7210230
_publ_section_title
;
 Crystal structure, properties and nanostructuring of a new layered
 chalcogenide semiconductor, Bi2MnTe4
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5532
_journal_paper_doi               10.1039/c3ce40643a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'Bi2 Mn Te4'
_chemical_formula_weight         983.299
_space_group_IT_number           166
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_date             2013-03-21
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             2013-03-21
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            3
_cell_length_a                   4.3337(2)
_cell_length_b                   4.3337(2)
_cell_length_c                   40.9103(19)
_cell_volume                     665.40(5)
_cod_data_source_file            c3ce40643a.txt
_cod_data_source_block           Structure
_cod_original_cell_volume        665.4(1)
_cod_original_sg_symbol_Hall     -R_3_2"
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Mn Bi2 Te4'
_cod_database_code               7210230
Enantioselective Mukaiyama-Michael with 2-enoyl pyridine N-oxides catalyzed by PYBOX-DIPH-Zn(ii)-complexes at ambient temperature.
Rout, Subhrajit; Ray, Sumit K.; Singh, Vinod K.; Organic & biomolecular chemistry 11 (2013) 4537–4545; doi:10.1039/c3ob40445e

data_7152978
_publ_section_title
;
 Enantioselective Mukaiyama-Michael with 2-enoyl pyridine N-oxides
 catalyzed by PYBOX-DIPH-Zn(ii)-complexes at ambient temperature.
;
_journal_issue                   27
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4537
_journal_page_last               4545
_journal_paper_doi               10.1039/c3ob40445e
_journal_volume                  11
_journal_year                    2013
_chemical_formula_sum            'C20 H17 N O3 S'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.641(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.7359(8)
_cell_length_b                   5.5595(4)
_cell_length_c                   12.5993(9)
_cell_volume                     822.00(10)
_cod_data_source_file            c3ob40445e.txt
_cod_data_source_block           4n
_cod_depositor_comments
;
    The _cell_formula_units_Z value was added and the
    _chemical_formula_sum was calculated after inspecting the molecule
    using molecular graphics and after consulting the abstract of the
    original paper (the paper itself is unfortunately inaccessible for
    me...).

    Saulius Gra\<zulis
    2013-07-14
;
_cod_original_cell_volume        821.999
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7152978
Considerable Improvement of Long-Persistent Luminescence in Germanium and Tin Substituted ZnGa2O4
Allix, Mathieu; Chenu, Sébastien; Véron, Emmanuel; Poumeyrol, Thomas; Kouadri-Boudjelthia, El Amin; Alahraché, Salaheddine; Porcher, Florence; Massiot, Dominique; Fayon, Franck; Chemistry of Materials 25 (2013) 1600–; doi:10.1021/cm304101n

data_4001767
_publ_section_title
;
 Considerable Improvement of Long-Persistent Luminescence in Germanium and
 Tin Substituted ZnGa2O4
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1600
_journal_paper_doi               10.1021/cm304101n
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'Ga2 O4 Zn'
_chemical_formula_weight         268.8
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_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                   8.33406(4)
_cell_length_b                   8.33406(4)
_cell_length_c                   8.33406(4)
_cell_measurement_temperature    293
_cell_volume                     578.855(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.2252
_exptl_absorpt_coefficient_mu    0.006
_exptl_crystal_density_diffrn    6.1671
_exptl_crystal_F_000             992
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        121.050
_pd_meas_2theta_range_min        2.500
_pd_meas_number_of_points        2372
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        121.05
_pd_proc_2theta_range_min        7.05
_pd_proc_ls_background_function  '9 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0239
_pd_proc_ls_prof_wR_expected     0.0137
_pd_proc_ls_prof_wR_factor       0.0305
_refine_ls_goodness_of_fit_all   2.23
_refine_ls_number_constraints    0
_refine_ls_number_parameters     23
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0094
_refine_ls_R_factor_gt           0.0094
_refine_ls_shift/su_max          0.0270
_refine_ls_shift/su_mean         0.0038
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0172
_refine_ls_wR_factor_gt          0.0172
_cod_data_source_file            cm304101n_si_001.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-F 4abvw;2abvw;3'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Ga2 O4 Zn1'
_cod_database_code               4001767