LMucko/crystallography-open-database huggingface dataset:
Order-disorder and displacive components in the ferroelectric-paraelectric phase transition of potassium titanyl phosphate KTiOPO4.
Yashima, Masatomo; Komatsu, Takafumi; Chemical communications (Cambridge, England) 34 (2009) 1070–1072; doi:10.1039/b817280c

data_7104210
_publ_section_title
;
 Order-disorder and displacive components in the
 ferroelectric-paraelectric phase transition of potassium titanyl
 phosphate KTiOPO4.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1070
_journal_page_last               1072
_journal_paper_doi               10.1039/b817280c
_journal_volume                  34
_journal_year                    2009
_chemical_name_common            'P n a 21 KTP'
_space_group_IT_number           33
_symmetry_Int_Tables_number      33
_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_length_a                   12.85628(59)
_cell_length_b                   6.43008(31)
_cell_length_c                   10.5752(4)
_pd_phase_name                   'P n a 21 KTP'
_cod_data_source_file            b817280c.txt
_cod_data_source_block           5
_cod_database_code               7104210
Order-disorder and displacive components in the ferroelectric-paraelectric phase transition of potassium titanyl phosphate KTiOPO4.
Yashima, Masatomo; Komatsu, Takafumi; Chemical communications (Cambridge, England) 34 (2009) 1070–1072; doi:10.1039/b817280c

data_7104211
_publ_section_title
;
 Order-disorder and displacive components in the
 ferroelectric-paraelectric phase transition of potassium titanyl
 phosphate KTiOPO4.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1070
_journal_page_last               1072
_journal_paper_doi               10.1039/b817280c
_journal_volume                  34
_journal_year                    2009
_chemical_name_common            'P n a 21 KTP'
_space_group_IT_number           33
_symmetry_Int_Tables_number      33
_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_length_a                   12.8133(5)
_cell_length_b                   6.40272(28)
_cell_length_c                   10.58419(31)
_pd_phase_name                   'P n a 21 KTP'
_cod_data_source_file            b817280c.txt
_cod_data_source_block           6
_cod_database_code               7104211
Crystal structure determination of the elusive paracetamol Form III.
Perrin, Marc-Antoine; Neumann, Marcus A; Elmaleh, Hagit; Zaske, Lionel; Chemical communications (Cambridge, England) 34 (2009) 3181–3183; doi:10.1039/b822882e

data_7104477
_publ_section_title
;
 Crystal structure determination of the elusive paracetamol Form III.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3181
_journal_page_last               3183
_journal_paper_doi               10.1039/b822882e
_journal_volume                  34
_journal_year                    2009
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_length_a                   11.8352
_cell_length_b                   8.5601
_cell_length_c                   14.8199
_cod_data_source_file            b822882e.txt
_cod_data_source_block           struct
_cod_original_sg_symbol_H-M      PCA21
_cod_database_code               7104477
Crystal structure determination of the elusive paracetamol Form III.
Perrin, Marc-Antoine; Neumann, Marcus A; Elmaleh, Hagit; Zaske, Lionel; Chemical communications (Cambridge, England) 34 (2009) 3181–3183; doi:10.1039/b822882e

data_7104478
_publ_section_title
;
 Crystal structure determination of the elusive paracetamol Form III.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3181
_journal_page_last               3183
_journal_paper_doi               10.1039/b822882e
_journal_volume                  34
_journal_year                    2009
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   11.628024
_cell_length_b                   8.594619
_cell_length_c                   14.653431
_cod_data_source_file            b822882e.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P c a 2_1'
_cod_database_code               7104478
Predicting stoichiometry and structure of solvates.
Cruz-Cabeza, Aurora J; Karki, Shyam; Fábián, László; Friscić, Tomislav; Day, Graeme M; Jones, William; Chemical communications (Cambridge, England) 46 (2010) 2224–2226; doi:10.1039/b922955h

data_7105349
_publ_section_title
;
 Predicting stoichiometry and structure of solvates.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2224
_journal_page_last               2226
_journal_paper_doi               10.1039/b922955h
_journal_volume                  46
_journal_year                    2010
_space_group_IT_number           2
_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                94.0829
_cell_angle_beta                 112.577
_cell_angle_gamma                104.714
_cell_length_a                   5.0907
_cell_length_b                   12.9686
_cell_length_c                   9.2368
_cell_volume                     534.802
_cod_data_source_file            b922955h.txt
_cod_data_source_block           frm_0001
_cod_original_cell_volume        534.8
_cod_database_code               7105349
Experimental visualization of covalent bonds and structural disorder in a gallium zinc oxynitride photocatalyst (Ga(1-x)Zn(x))(N(1-x)O(x)): origin of visible light absorption.
Yashima, Masatomo; Yamada, Hiroki; Maeda, Kazuhiko; Domen, Kazunari; Chemical communications (Cambridge, England) 46 (2010) 2379–2381; doi:10.1039/b922008a

data_7105364
_publ_section_title
;
 Experimental visualization of covalent bonds and structural disorder
 in a gallium zinc oxynitride photocatalyst (Ga(1-x)Zn(x))(N(1-x)O(x)):
 origin of visible light absorption.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2379
_journal_page_last               2381
_journal_paper_doi               10.1039/b922008a
_journal_volume                  46
_journal_year                    2010
_space_group_IT_number           186
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.19868(3)
_cell_length_b                   3.19868(3)
_cell_length_c                   5.19278(5)
_cell_volume                     46.0121(8)
_cod_data_source_file            b922008a.txt
_cod_data_source_block           GaZnNO
_cod_depositor_comments
;
  Replacing tag _atom_site_type_symbol with _atom_site_description, as
  site markers 'A' and 'M', placed as values of _atom_site_type_symbol
  are often mistaken for chemical types by the software.

  Andrius Merkys
  2016-02-02
;
_cod_database_code               7105364
An extensive study of bromination of cis,trans,trans-1,5,9-cyclododecatriene: product structures and conformations.
Smith, Keith; Liu, Chia-Hui; El-Hiti, Gamal A; Kang, Gurvinder S.; Jones, Elfyn; Clement, Simon G.; Checquer, Alex D.; Howarth, Oliver W.; Hursthouse, Michael B.; Coles, Simon J.; Organic & biomolecular chemistry 3 (2005) 1880–1892; doi:10.1039/b417156j

data_7150115
_publ_section_title
;
 An extensive study of bromination of
 cis,trans,trans-1,5,9-cyclododecatriene: product structures and
 conformations.
;
_journal_issue                   10
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1880
_journal_page_last               1892
_journal_paper_doi               10.1039/b417156j
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C12 H18 Br2'
_chemical_formula_weight         322.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_audit_creation_method           'manually at CCDC'
_cell_angle_alpha                90
_cell_angle_beta                 102.83
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.733
_cell_length_b                   15.842
_cell_length_c                   10.62
_cell_volume                     1268.534
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo k alpha'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_number            9725
_diffrn_reflns_theta_max         23
_exptl_absorpt_coefficient_mu    62.94
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_F_000             640
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2475
_refine_ls_R_factor_gt           0.079
_refine_ls_wR_factor_ref         0.076
_reflns_number_gt                2475
_reflns_number_total             9725
_reflns_observed_criterion       Fo>3sigma(Fo)
_cod_data_source_file            b417156j.txt
_cod_data_source_block           compound_03HUR967
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-17
;
_cod_original_cell_volume        1268.53
_cod_original_sg_symbol_H-M      P21/a
_cod_original_formula_sum        C12H18Br2
_cod_database_code               7150115
An extensive study of bromination of cis,trans,trans-1,5,9-cyclododecatriene: product structures and conformations.
Smith, Keith; Liu, Chia-Hui; El-Hiti, Gamal A; Kang, Gurvinder S.; Jones, Elfyn; Clement, Simon G.; Checquer, Alex D.; Howarth, Oliver W.; Hursthouse, Michael B.; Coles, Simon J.; Organic & biomolecular chemistry 3 (2005) 1880–1892; doi:10.1039/b417156j

data_7150117
_publ_section_title
;
 An extensive study of bromination of
 cis,trans,trans-1,5,9-cyclododecatriene: product structures and
 conformations.
;
_journal_issue                   10
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1880
_journal_page_last               1892
_journal_paper_doi               10.1039/b417156j
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C12 H18 Br4'
_chemical_formula_weight         481.89
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_audit_creation_method           'manually at CCDC'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.163(2)
_cell_length_b                   12.517(1)
_cell_length_c                   14.250(1)
_cell_volume                     3061.3(5)
_diffrn_ambient_temperature      219
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_number            3112
_diffrn_reflns_theta_max         25.0
_exptl_absorpt_coefficient_mu    103.95
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    2.09
_exptl_crystal_F_000             1840
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1125
_refine_ls_R_factor_gt           0.068
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                1125
_reflns_number_total             2691
_reflns_observed_criterion       Fo>3\s(Fo)
_cod_data_source_file            b417156j.txt
_cod_data_source_block           compound_TBCD-5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3061.32
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7150117
An extensive study of bromination of cis,trans,trans-1,5,9-cyclododecatriene: product structures and conformations.
Smith, Keith; Liu, Chia-Hui; El-Hiti, Gamal A; Kang, Gurvinder S.; Jones, Elfyn; Clement, Simon G.; Checquer, Alex D.; Howarth, Oliver W.; Hursthouse, Michael B.; Coles, Simon J.; Organic & biomolecular chemistry 3 (2005) 1880–1892; doi:10.1039/b417156j

data_7150118
_publ_section_title
;
 An extensive study of bromination of
 cis,trans,trans-1,5,9-cyclododecatriene: product structures and
 conformations.
;
_journal_issue                   10
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1880
_journal_page_last               1892
_journal_paper_doi               10.1039/b417156j
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C12 H18 Br6'
_chemical_formula_weight         641.73
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_audit_creation_method           'manually at CCDC'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.670(2)
_cell_length_b                   28.998(6)
_cell_length_c                   10.483(3)
_cell_volume                     3547.5(14)
_diffrn_ambient_temperature      219.0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_number            3613
_diffrn_reflns_theta_max         25.0
_exptl_absorpt_coefficient_mu    133.01
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             2336
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1358
_refine_ls_R_factor_gt           0.054
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                1358
_reflns_number_total             1740
_reflns_observed_criterion       Fo>3\s(Fo)
_cod_data_source_file            b417156j.txt
_cod_data_source_block           compound_hbcd-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3547.52(6)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7150118
The one-pot, multi-component construction of highly substituted tetrahydropyran-4-ones using the Maitland–Japp reaction
Clarke, Paul A.; Martin, William H. C.; Hargreaves, Jason M.; Wilson, Claire; Blake, Alexander J.; Organic & Biomolecular Chemistry 3 (2005) 3551–; doi:10.1039/b508252h

data_7150258
_publ_section_title
;
 The one-pot, multi-component construction of highly substituted
 tetrahydropyran-4-ones using the Maitland--Japp reaction
;
_journal_issue                   19
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              3551
_journal_paper_doi               10.1039/b508252h
_journal_volume                  3
_journal_year                    2005
_chemical_formula_moiety         'C19 H18 O4'
_chemical_formula_sum            'C19 H18 O4'
_chemical_formula_weight         310.33
_space_group_IT_number           14
_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                90.00
_cell_angle_beta                 91.558(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0132(10)
_cell_length_b                   8.6004(7)
_cell_length_c                   14.1620(11)
_cell_measurement_temperature    150(2)
_cell_volume                     1584.4(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.301
_cod_duplicate_entry             7101000
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7150258
The one-pot, multi-component construction of highly substituted tetrahydropyran-4-ones using the Maitland–Japp reaction
Clarke, Paul A.; Martin, William H. C.; Hargreaves, Jason M.; Wilson, Claire; Blake, Alexander J.; Organic & Biomolecular Chemistry 3 (2005) 3551–; doi:10.1039/b508252h

data_7150259
_publ_section_title
;
 The one-pot, multi-component construction of highly substituted
 tetrahydropyran-4-ones using the Maitland--Japp reaction
;
_journal_issue                   19
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              3551
_journal_paper_doi               10.1039/b508252h
_journal_volume                  3
_journal_year                    2005
_chemical_formula_moiety         'C19 H18 O4'
_chemical_formula_sum            'C19 H18 O4'
_chemical_formula_weight         310.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.937(2)
_cell_angle_beta                 85.273(2)
_cell_angle_gamma                77.190(2)
_cell_formula_units_Z            2
_cell_length_a                   5.5429(5)
_cell_length_b                   9.5351(8)
_cell_length_c                   15.1955(13)
_cell_measurement_temperature    150(2)
_cell_volume                     775.9(2)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.328
_cod_duplicate_entry             7101001
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7150259
Crystal structure of 4-(4-pyridil)-3,5-dimethylpyrozole hydrate, (C~5~H~4~N)CH~3~(C~3~N~2~H)CH~3~ · H~2~O
Li, Hui; Jin, Qiong-Hua; Yu, Shu-Yan; Ma, Hong-Wei; Li, Yan; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 13–14; doi:10.1524/ncrs.2004.219.1.13

data_8100000
_publ_section_title
;
 Crystal structure of 4-(4-pyridil)-3,5-dimethylpyrozole hydrate,
 (C~5~H~4~N)CH~3~(C~3~N~2~H)CH~3~ &#x00B7; H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              13
_journal_page_last               14
_journal_paper_doi               10.1524/ncrs.2004.219.1.13
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C~20~N~6~H~26~O~2~ '
_chemical_formula_structural     '(C5 H4 N)CH3(C3 N2 H)CH3 &#x00B7; H2 O'
_chemical_formula_sum            'C10 H15 N3 O'
_chemical_formula_weight         34.77
_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                80.88(3)
_cell_angle_beta                 89.91(3)
_cell_angle_gamma                81.24(3)
_cell_formula_units_Z            4
_cell_length_a                   7.4748(15)
_cell_length_b                   9.1706(18)
_cell_length_c                   15.536(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1039.0(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.223
_cod_data_source_file            8100000.cif
_cod_data_source_block           8100000
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

 Adding DOI.
;
_cod_original_cell_volume        1038.9(4)
_cod_original_formula_sum        'C10 H15 N3 O1'
_cod_database_code               8100000