LMucko/crystallography-open-database huggingface dataset:
An NMR Conformational Study of Ring- and N-Inversion, and Prototropic Tautomerism in Stereoisomeric 2-[Arylamino(imino)]-4a,5,6,7,8,8a-hexahydro-(4H)-1,3,4-benzoxadiazines.
Rosling, Ari; Klika, Karel D.; Fulop, Ferenc; Sillanpaa, Reijo; Mattinen, Jorma; Acta Chemica Scandinavica 53 (1999) 103–113; doi:

data_1518751
_publ_section_title
;
 An NMR Conformational Study of Ring- and N-Inversion, and Prototropic
 Tautomerism in Stereoisomeric
 2-[Arylamino(imino)]-4a,5,6,7,8,8a-hexahydro-(4H)-1,3,4-benzoxadiazines.
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              103
_journal_page_last               113
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C15 H21 N3 O'
_chemical_formula_weight         259.35
_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                 113.82(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.572(5)
_cell_length_b                   18.811(3)
_cell_length_c                   9.730(3)
_cell_volume                     1435.3(10)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.77
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             560
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1339
_refine_ls_R_factor_gt           0.051
_refine_ls_wR_factor_gt          0.043
_cod_data_source_file            Acta-Chem-Scand-1999-53-103-113-1.cif
_cod_data_source_block           C15H21N3O
_cod_depositor_comments
;
No atomic coordinates in the paper,
a dummy atom was added

 The dummy atom was replaced by unknown values. This is the
 standard way of marking entries in the COD that do not contain
 coordinates.

 Antanas Vaitkus,
 2016-12-06
;
_cod_original_cell_volume        1435(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1518751
An NMR Conformational Study of Ring- and N-Inversion, and Prototropic Tautomerism in Stereoisomeric 2-[Arylamino(imino)]-4a,5,6,7,8,8a-hexahydro-(4H)-1,3,4-benzoxadiazines.
Rosling, Ari; Klika, Karel D.; Fulop, Ferenc; Sillanpaa, Reijo; Mattinen, Jorma; Acta Chemica Scandinavica 53 (1999) 103–113; doi:

data_1518752
_publ_section_title
;
 An NMR Conformational Study of Ring- and N-Inversion, and Prototropic
 Tautomerism in Stereoisomeric
 2-[Arylamino(imino)]-4a,5,6,7,8,8a-hexahydro-(4H)-1,3,4-benzoxadiazines.
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              103
_journal_page_last               113
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C14 H19 N3 O'
_chemical_formula_weight         245.32
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.55(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.553(3)
_cell_length_b                   6.814(2)
_cell_length_c                   24.23(1)
_cell_volume                     2879.1(15)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.70
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_F_000             992
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1339
_refine_ls_R_factor_gt           0.043
_refine_ls_wR_factor_gt          0.040
_cod_data_source_file            Acta-Chem-Scand-1999-53-103-113-2.cif
_cod_data_source_block           C14H19N3O
_cod_depositor_comments
;
No atomic coordinates in the paper,
a dummy atom was added

 The dummy atom was replaced by unknown values. This is the
 standard way of marking entries in the COD that do not contain
 coordinates.

 Antanas Vaitkus,
 2016-12-06
;
_cod_original_cell_volume        2879(1)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1518752
Preparatiion and characterization of BaLaFeO4
Abbattista, F; Mazza, D; Vallino, M; Materials Research Bulletin 21 (1986) 733–738; doi:10.1016/0025-5408(86)90153-4

data_1500041
_publ_section_title
;
 Preparatiion and characterization of BaLaFeO4
;
_journal_coden_ASTM              MRBUA
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              733
_journal_page_last               738
_journal_paper_doi               10.1016/0025-5408(86)90153-4
_journal_volume                  21
_journal_year                    1986
_chemical_formula_structural     'Ba La Fe O4'
_chemical_formula_sum            'Ba Fe La O4'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.921(2)
_cell_length_b                   3.921(2)
_cell_length_c                   13.175(5)
_cell_volume                     202.56(17)
_refine_ls_R_factor_all          0.065
_cod_data_source_file            BaLaFeO.cif
_cod_data_source_block           0000000
_cod_depositor_comments
;
 Changing _atom_site_label data item values to unique ones after consulting
 the original publication.

 Antanas Vaitkus,
 2017-01-11

 Adding missing _atom_type_symbol and _atom_type_oxidation_number data
 item values that correspond to the _atom_site_type_symbol data item
 values ('Ba2+', 'La3+').

 Antanas Vaitkus,
 2017-01-11
;
_cod_original_cell_volume        202.6
_cod_original_formula_sum        'Ba La Fe O4'
_cod_database_code               1500041
New Phase with K2 Ni F4 Structure in the La-Li-Fe-O System
Abbattista, F; Mazza, D; Vallino, M; Materials Research Bulletin 20 (1985) 393–398; doi:10.1016/0025-5408(85)90006-6

data_1500042
_publ_section_title
;
 New Phase with K2 Ni F4 Structure in the La-Li-Fe-O System
;
_journal_coden_ASTM              MRBUA
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              393
_journal_page_last               398
_journal_paper_doi               10.1016/0025-5408(85)90006-6
_journal_volume                  20
_journal_year                    1985
_chemical_formula_structural     'La1.75 Li0.75 Fe0.5 O3.92'
_chemical_formula_sum            'Fe0.5 La1.75 Li0.75 O3.92'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.765(1)
_cell_length_b                   3.765(1)
_cell_length_c                   12.918(10)
_cell_volume                     183.12(16)
_refine_ls_R_factor_all          0.061
_cod_data_source_file            La175Li075Fe05O.cif
_cod_data_source_block           0000000
_cod_depositor_comments
;
 Changing _atom_site_label data item values to unique ones after consulting
 the original publication.

 Antanas Vaitkus,
 2017-01-11

 Adding missing _atom_type_symbol and _atom_type_oxidation_number data
 item values that correspond to the _atom_site_type_symbol data item
 values ('Ba3+', 'Li+').

 Antanas Vaitkus,
 2017-01-11
;
_cod_original_cell_volume        183.1
_cod_original_formula_sum        'La1.75 Li0.75 Fe0.5 O3.92'
_cod_database_code               1500042
Preparation and characterization of La2 Li.5 Al.5 O4 with K2 Ni F4 structure
Abbattista, F; Mazza, D; Vallino, M; Inorganica Chimica Acta 140 (1987) 147–149; doi:10.1016/S0020-1693(00)81072-5

data_1500043
_publ_section_title
;
 Preparation and characterization of La2 Li.5 Al.5 O4 with K2 Ni F4
 structure
;
_journal_coden_ASTM              ICHAA
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              147
_journal_page_last               149
_journal_paper_doi               10.1016/S0020-1693(00)81072-5
_journal_volume                  140
_journal_year                    1987
_chemical_formula_structural     'La2 Li0.5 Al0.5 O4'
_chemical_formula_sum            'Al0.5 La2 Li0.5 O4'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.772(1)
_cell_length_b                   3.772(1)
_cell_length_c                   12.757(4)
_cell_volume                     181.51(9)
_refine_ls_R_factor_all          0.070
_cod_data_source_file            La2Li05Al05O.cif
_cod_data_source_block           0000000
_cod_depositor_comments
;
 Changing _atom_site_label data item values to unique ones after consulting
 the original publication.

 Antanas Vaitkus,
 2017-01-11

 Adding missing _atom_type_symbol and _atom_type_oxidation_number data
 item values that correspond to the _atom_site_type_symbol data item
 values ('La3+', 'Li+').

 Antanas Vaitkus,
 2017-01-11
;
_cod_original_cell_volume        181.5
_cod_original_formula_sum        'La2 Li0.5 Al0.5 O4'
_cod_database_code               1500043
A new structure in the La-Li-Fe-O system
Abbattista, F; Mazza, D; Vallino, M; Gazzano, M; Journal of the Less-Common Metals 142 (1988) 203–211; doi:10.1016/0022-5088(88)90178-6

data_1500044
_publ_section_title
;
 A new structure in the La-Li-Fe-O system
;
_journal_coden_ASTM              JCOMA
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              203
_journal_page_last               211
_journal_paper_doi               10.1016/0022-5088(88)90178-6
_journal_volume                  142
_journal_year                    1988
_chemical_formula_structural     'La24 Fe6 Li22 O56'
_chemical_formula_sum            'Fe6 La24 Li22 O56'
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.240(3)
_cell_length_b                   13.240(3)
_cell_length_c                   7.497(3)
_cell_volume                     1314.2(7)
_refine_ls_R_factor_all          0.024
_cod_data_source_file            La24Fe6Li22O.cif
_cod_data_source_block           0000000
_cod_depositor_comments
;
 Changing _atom_site_label data item values to unique ones after consulting
 the original publication.

 Antanas Vaitkus,
 2017-01-11

 Adding missing _atom_type_symbol and _atom_type_oxidation_number data
 item values that correspond to the _atom_site_type_symbol data item
 values ('Ba3+', 'Li+').

 Antanas Vaitkus,
 2017-01-11
;
_cod_original_cell_volume        1314.2
_cod_original_formula_sum        'La24 Fe6 Li22 O56'
_cod_database_code               1500044
Crystal structure of isotactic polypropylene
Zdenek Mencik; Journal of Macromolecular Science, Part B: Physics 6 (1972) 101–115; doi:

data_1552371
_publ_author_name                'Zdenek Mencik'
_publ_section_title
;
 Crystal structure of isotactic polypropylene
;
_journal_name_full
'Journal of Macromolecular Science, Part B: Physics'
_journal_page_first              101
_journal_page_last               115
_journal_volume                  6
_journal_year                    1972
_chemical_formula_sum            'C9 H18'
_chemical_name_systematic        'Isotactic polypropylene'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.5
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.63
_cell_length_b                   20.78
_cell_length_c                   6.504
_cell_volume                     883.776
_cod_data_source_file            iPP_mencik.cif
_cod_data_source_block           Mencik1972
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1552371
Hexagonal and cubic TiOF~2~
Shian, Samuel; Sandhage, Kenneth H.; Journal of Applied Crystallography 43 (2010) 757–761; doi:10.1107/S0021889810016730

data_2300283
_publ_section_title
;
 Hexagonal and cubic TiOF~2~
;
_journal_coeditor_code           CE5082
_journal_issue                   4
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              757
_journal_page_last               761
_journal_paper_doi               10.1107/S0021889810016730
_journal_volume                  43
_journal_year                    2010
_chemical_formula_sum            'F2 O Ti'
_chemical_formula_weight         101.86
_chemical_name_systematic        'Titanium oxydifluoride'
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.3325(1)
_cell_length_b                   5.3325(1)
_cell_length_c                   13.2321(4)
_cell_volume                     325.853(13)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'PANalytical Alpha1'
_diffrn_radiation_monochromator  'Johansson monochromator'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54060
_exptl_crystal_density_diffrn    3.114
_pd_meas_2theta_range_inc        0.01700000
_pd_meas_2theta_range_max        139.98636278
_pd_meas_2theta_range_min        17.00835609
_refine_ls_goodness_of_fit_ref   1.64
_refine_ls_R_factor_gt           9.70
_refine_ls_wR_factor_ref         12.64
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_observed          77
_cod_data_source_file            ce5082.cif
_cod_data_source_block           TiOF2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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        325.86(1)
_cod_original_sg_symbol_H-M      R-3c
_cod_original_formula_sum        'Ti F2 O'
_cod_database_code               2300283
Minimization of absorption contrast for accurate amorphous phase quantification: application to ZrO~2~ nanoparticles
Suzuki-Muresan, T.; Deniard, P.; Gautron, E.; Petříček, V.; Jobic, S.; Grambow, B.; Journal of Applied Crystallography 43 (2010) 1092–1099; doi:10.1107/S0021889810032358

data_2300296
_publ_section_title
;
 Minimization of absorption contrast for accurate amorphous phase
 quantification: application to ZrO~2~ nanoparticles
;
_journal_coden_ASTM              JACGAR
_journal_coeditor_code           CG5132
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1092
_journal_page_last               1099
_journal_paper_doi               10.1107/S0021889810032358
_journal_volume                  43
_journal_year                    2010
_chemical_formula_structural     'Zr O2'
_chemical_formula_sum            'O2 Zr'
_chemical_name_systematic        'Zirconium Oxide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 99.215(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.14770(10)
_cell_length_b                   5.2096(2)
_cell_length_c                   5.3164(2)
_cell_measurement_temperature    298
_cell_volume                     140.732(8)
_computing_cell_refinement       'Jana2006 (Petricek et al., 2006)'
_computing_data_collection       'Diffrac Plus Raw'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bragg-Brentano geometry'
_diffrn_radiation_type           'Cu K\a~1~'
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        20
_pd_proc_ls_background_function  'Legendre polynomial'
_pd_proc_ls_profile_function     Lorenztian
_pd_proc_ls_prof_R_factor        8.7
_pd_proc_ls_prof_wR_factor       11.5
_refine_ls_goodness_of_fit_all   1.3
_refine_ls_R_factor_all          1.37
_cod_data_source_file            cg5132.cif
_cod_data_source_block           monoclinic_zirconia
_cod_original_cell_volume        140.735(8)
_cod_original_formula_sum        'O2 Zr1'
_cod_database_code               2300296
Minimization of absorption contrast for accurate amorphous phase quantification: application to ZrO~2~ nanoparticles
Suzuki-Muresan, T.; Deniard, P.; Gautron, E.; Petříček, V.; Jobic, S.; Grambow, B.; Journal of Applied Crystallography 43 (2010) 1092–1099; doi:10.1107/S0021889810032358

data_2300297
_publ_section_title
;
 Minimization of absorption contrast for accurate amorphous phase
 quantification: application to ZrO~2~ nanoparticles
;
_journal_coden_ASTM              JACGAR
_journal_coeditor_code           CG5132
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1092
_journal_page_last               1099
_journal_paper_doi               10.1107/S0021889810032358
_journal_volume                  43
_journal_year                    2010
_chemical_formula_structural     'Zr0.97 Y0.03 O1.985'
_chemical_formula_sum            'O1.985 Y0.03 Zr0.97'
_chemical_name_systematic        'Zirconium Oxide tetragonal'
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_space_group_name_H-M_alt        'P 42/n m c S'
_symmetry_space_group_name_Hall  'P 4n 2n -1n'
_symmetry_space_group_name_H-M   'P 42/n m c :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.6244(3)
_cell_length_b                   3.6244(3)
_cell_length_c                   5.1560(10)
_cell_measurement_temperature    298
_cell_volume                     67.731(15)
_computing_cell_refinement       'Jana2006 (Petricek et al., 2006)'
_computing_data_collection       'Diffrac Plus Raw'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bragg-Brentano geometry'
_diffrn_radiation_type           'Cu K\a~1~'
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        20
_pd_proc_ls_background_function  'Legendre polynomial'
_pd_proc_ls_profile_function     Lorenztian
_pd_proc_ls_prof_R_factor        9.8
_pd_proc_ls_prof_wR_factor       13.1
_refine_ls_goodness_of_fit_all   1.3
_refine_ls_R_factor_all          2.98
_cod_data_source_file            cg5132.cif
_cod_data_source_block           tetragonal_zirconia
_cod_original_cell_volume        67.730(10)
_cod_database_code               2300297
Minimization of absorption contrast for accurate amorphous phase quantification: application to ZrO~2~ nanoparticles
Suzuki-Muresan, T.; Deniard, P.; Gautron, E.; Petříček, V.; Jobic, S.; Grambow, B.; Journal of Applied Crystallography 43 (2010) 1092–1099; doi:10.1107/S0021889810032358

data_2300298
_publ_section_title
;
 Minimization of absorption contrast for accurate amorphous phase
 quantification: application to ZrO~2~ nanoparticles
;
_journal_coden_ASTM              JACGAR
_journal_coeditor_code           CG5132
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1092
_journal_page_last               1099
_journal_paper_doi               10.1107/S0021889810032358
_journal_volume                  43
_journal_year                    2010
_chemical_formula_structural     'Zr0.97 Y0.03 O1.985'
_chemical_formula_sum            'O1.985 Y0.03 Zr0.97'
_chemical_name_systematic        'Zirconium Oxide tetragonal'
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_space_group_name_H-M_alt        'P 42/n m c S'
_symmetry_space_group_name_Hall  'P 4n 2n -1n'
_symmetry_space_group_name_H-M   'P 42/n m c :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.61320(10)
_cell_length_b                   3.61320(10)
_cell_length_c                   5.1649(2)
_cell_measurement_temperature    298
_cell_volume                     67.429(4)
_computing_cell_refinement       'Jana2006 (Petricek et al., 2006)'
_computing_data_collection       'Diffrac Plus Raw'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bragg-Brentano geometry'
_diffrn_radiation_type           'Cu K\a~1~'
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        20
_pd_proc_ls_background_function  'Legendre polynomial'
_pd_proc_ls_profile_function     Lorenztian
_pd_proc_ls_prof_R_factor        9.9
_pd_proc_ls_prof_wR_factor       13.0
_refine_ls_goodness_of_fit_all   1.5
_refine_ls_R_factor_all          2.98
_cod_data_source_file            cg5132.cif
_cod_data_source_block           tetragonal_zirconia_annealed
_cod_original_cell_volume        67.428(4)
_cod_database_code               2300298