LMucko/crystallography-open-database huggingface dataset:
Characterisation of the (Y1?xLax)2Ti2O7 system by powder diffraction and nuclear magnetic resonance methods
Harvey, Elizabeth J.; Ashbrook, Sharon E.; Lumpkin, Gregory R.; Redfern, Simon A. T.; Journal of Materials Chemistry 16 (2006) 4665–; doi:10.1039/b608053g

data_7203535
_publ_section_title
;
 Characterisation of the (Y1?xLax)2Ti2O7 system by powder diffraction
 and nuclear magnetic resonance methods
;
_journal_issue                   48
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4665
_journal_paper_doi               10.1039/b608053g
_journal_volume                  16
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_structural     Y0.1La1.9Ti2O7
_chemical_formula_sum            'La1.95 O7 Ti2 Y0.05'
_chemical_formula_weight         483.11
_chemical_melting_point_gt       1500
_chemical_name_common            'Lanthanum Yttrium Titanate'
_chemical_name_systematic        'Lanthanum Yttrium Titanate'
_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'
_audit_creation_date             2006-06-02T17:59
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-06-02T17:59 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.626(18)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.7953(4)
_cell_length_b                   5.53702(28)
_cell_length_c                   13.0114(9)
_cell_volume                     555.25(6)
_computing_structure_refinement  GSAS
_pd_block_id
2006-06-02T17:59|YLATI_0_95_2MK1|E_Harvey|POLARIS_Bank_C
_pd_phase_name
'from C:/gsas/D8XRD/YLaTi_Nov_05/YLATI_0_975_2MK1.EXP'
_refine_ls_goodness_of_fit_all   0.85
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.79
_refine_ls_shift/su_mean         0.16
_cod_data_source_file            b608053g.txt
_cod_data_source_block           YLATI_0_95_2MK1_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>1500' was changed to
'1500' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        555.26(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7203535
Structure, Spectroscopic Properties, and Reversible Solid-to-Solid Reactions of Metal Complexes of 5-Nitro-pyrimidin-2-olate
Elisa Barea; M. Angustias Romero; Jorge A. R. Navarro; Juan M. Salas; Norberto Masciocchi; Simona Galli; Angelo Sironi; Inorganic Chemistry 44 (2005) 1472–1481; doi:10.1021/ic048539b

data_4308681
_publ_section_title
;
Structure, Spectroscopic Properties, and Reversible Solid-to-Solid
Reactions of Metal Complexes of 5-Nitro-pyrimidin-2-olate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1472
_journal_page_last               1481
_journal_paper_doi               10.1021/ic048539b
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C8 H12 Co N6 O10'
_chemical_formula_weight         411.15
_chemical_name_systematic
;
tetraaquo-bis(5-nitro-pyrimidin-2-olate)-cobalt(ii) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.1926
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.62079
_cell_length_b                   11.53322
_cell_length_c                   8.67176
_cell_volume                     747.684
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'scintillation counter'
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_measurement_method       'theta:theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    96.8
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_F_000             418
_refine_ls_goodness_of_fit_ref   4.01
_refine_ls_R_factor_all          0.076
_refine_ls_wR_factor_ref         0.101
_cod_data_source_file            ic048539bsi20041019_035228_1.cif
_cod_data_source_block           COMPOUND_1Co
_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_cell_volume        747.6838
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C8 H12 N6 O10 Co1'
_cod_database_code               4308681
Structure, Spectroscopic Properties, and Reversible Solid-to-Solid Reactions of Metal Complexes of 5-Nitro-pyrimidin-2-olate
Elisa Barea; M. Angustias Romero; Jorge A. R. Navarro; Juan M. Salas; Norberto Masciocchi; Simona Galli; Angelo Sironi; Inorganic Chemistry 44 (2005) 1472–1481; doi:10.1021/ic048539b

data_4308682
_publ_section_title
;
Structure, Spectroscopic Properties, and Reversible Solid-to-Solid
Reactions of Metal Complexes of 5-Nitro-pyrimidin-2-olate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1472
_journal_page_last               1481
_journal_paper_doi               10.1021/ic048539b
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C8 H12 N6 Ni O10'
_chemical_formula_weight         410.9
_chemical_name_systematic
;
tetraaquo-bis(5-nitro-pyrimidin-2-olate)-nickel(ii) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.7807
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.502977
_cell_length_b                   11.46582
_cell_length_c                   8.750554
_cell_volume                     736.934
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'scintillation counter'
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_measurement_method       'theta:theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    26.0
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_F_000             420
_refine_ls_goodness_of_fit_ref   7.86
_refine_ls_R_factor_all          0.121
_refine_ls_wR_factor_ref         0.166
_cod_data_source_file            ic048539bsi20041019_035228_2.cif
_cod_data_source_block           COMPOUND_1Ni
_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/a'
_cod_original_formula_sum        'C8 H12 N6 O10 Ni1'
_cod_database_code               4308682
Structure, Spectroscopic Properties, and Reversible Solid-to-Solid Reactions of Metal Complexes of 5-Nitro-pyrimidin-2-olate
Elisa Barea; M. Angustias Romero; Jorge A. R. Navarro; Juan M. Salas; Norberto Masciocchi; Simona Galli; Angelo Sironi; Inorganic Chemistry 44 (2005) 1472–1481; doi:10.1021/ic048539b

data_4308683
_publ_section_title
;
Structure, Spectroscopic Properties, and Reversible Solid-to-Solid
Reactions of Metal Complexes of 5-Nitro-pyrimidin-2-olate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1472
_journal_page_last               1481
_journal_paper_doi               10.1021/ic048539b
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C8 H4 Co N6 O6'
_chemical_formula_weight         339.1
_chemical_name_systematic
;
catena bis(5-nitro-pyrimidin-2-olate) cobalt(ii)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.8865
_cell_length_b                   9.67178
_cell_length_c                   9.44625
_cell_volume                     2273.682
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'scintillation counter'
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_measurement_method       'theta:theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    123.1
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_F_000             1352
_refine_ls_goodness_of_fit_ref   1.26
_refine_ls_R_factor_all          0.097
_refine_ls_wR_factor_ref         0.126
_cod_data_source_file            ic048539bsi20041019_035228_3.cif
_cod_data_source_block           COMPOUND_2Co
_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_formula_sum        'C8 H4 N6 O6 Co1'
_cod_database_code               4308683
Structure, Spectroscopic Properties, and Reversible Solid-to-Solid Reactions of Metal Complexes of 5-Nitro-pyrimidin-2-olate
Elisa Barea; M. Angustias Romero; Jorge A. R. Navarro; Juan M. Salas; Norberto Masciocchi; Simona Galli; Angelo Sironi; Inorganic Chemistry 44 (2005) 1472–1481; doi:10.1021/ic048539b

data_4308684
_publ_section_title
;
Structure, Spectroscopic Properties, and Reversible Solid-to-Solid
Reactions of Metal Complexes of 5-Nitro-pyrimidin-2-olate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1472
_journal_page_last               1481
_journal_paper_doi               10.1021/ic048539b
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C8 H4 N6 O6 Zn'
_chemical_formula_weight         345.6
_chemical_name_systematic
;
catena bis(5-nitro-pyrimidin-2-olate) zinc(ii)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.3228
_cell_length_b                   9.62696
_cell_length_c                   9.43197
_cell_volume                     2299.341
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'scintillation counter'
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_measurement_method       'theta:theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    34.3
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_F_000             1376
_refine_ls_goodness_of_fit_ref   1.98
_refine_ls_R_factor_all          0.098
_refine_ls_wR_factor_ref         0.128
_cod_data_source_file            ic048539bsi20041019_035228_4.cif
_cod_data_source_block           COMPOUND_2Zn
_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_formula_sum        'C8 H4 N6 O6 Zn1'
_cod_database_code               4308684
Structural Determination of Ruthenium-Porphyrin Complexes Relevant to Catalytic Epoxidation of Olefins
Emma Gallo; Alessandro Caselli; Fabio Ragaini; Simone Fantauzzi; Norberto Masciocchi; Angelo Sironi; Sergio Cenini; Inorganic Chemistry 44 (2005) 2039–2049; doi:10.1021/ic048587w

data_4308791
_publ_section_title
;
Structural Determination of Ruthenium-Porphyrin Complexes Relevant to
Catalytic Epoxidation of Olefins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2039
_journal_page_last               2049
_journal_paper_doi               10.1021/ic048587w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C44 H28 N4 O2 Ru'
_chemical_name_common            Ru(TPP)O2
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.39919(40)
_cell_length_b                   13.39919(40)
_cell_length_c                   9.71159(33)
_cell_volume                     1743.60(9)
_cod_data_source_file            ic048587wsi20041008_102714.cif
_cod_data_source_block           Ru(TPP)O2
_cod_original_cell_volume        1743.60(12)
_cod_database_code               4308791
Structural Determination of Ruthenium-Porphyrin Complexes Relevant to Catalytic Epoxidation of Olefins
Emma Gallo; Alessandro Caselli; Fabio Ragaini; Simone Fantauzzi; Norberto Masciocchi; Angelo Sironi; Sergio Cenini; Inorganic Chemistry 44 (2005) 2039–2049; doi:10.1021/ic048587w

data_4308792
_publ_section_title
;
Structural Determination of Ruthenium-Porphyrin Complexes Relevant to
Catalytic Epoxidation of Olefins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2039
_journal_page_last               2049
_journal_paper_doi               10.1021/ic048587w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C88 H56 N8 O3 Ru2'
_chemical_name_common            '[Ru(TPP)O]2O'
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.23343(40)
_cell_length_b                   13.23343(40)
_cell_length_c                   19.42737(70)
_cell_volume                     3402.19(19)
_cod_data_source_file            ic048587wsi20041008_102743.cif
_cod_data_source_block           '[Ru(TPP)O]2O'
_cod_original_cell_volume        3402.19(24)
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_database_code               4308792
Copper Hydroxydiphosphate with a One-Dimensional Arrangement of Copper Polyhedra: Cu3[P2O6OH]2
Radu Baies; Vincent Caignaert; Valerie Pralong; Bernard Raveau; Inorganic Chemistry 44 (2005) 2376–2380; doi:10.1021/ic0485209

data_4308975
_publ_contact_author_address
;
       6 Bd Marechal Juin, 14050, Caen, France
;
_publ_contact_author_email       vincent.caignaert@ensicaen.fr
_publ_contact_author_name        'Caignaert Vincent'
_publ_section_title
;
Copper Hydroxydiphosphate with a One-Dimensional Arrangement of Copper
Polyhedra: Cu3[P2O6OH]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2376
_journal_page_last               2380
_journal_paper_doi               10.1021/ic0485209
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Cu3 H2 O14 P4'
_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                66.6786(4)
_cell_angle_beta                 76.9932(4)
_cell_angle_gamma                72.0642(4)
_cell_formula_units_Z            1
_cell_length_a                   4.78188(3)
_cell_length_b                   7.03692(4)
_cell_length_c                   8.35736(5)
_cell_measurement_temperature    291
_cell_volume                     243.978(3)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    EXPO
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        80.00000
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        3501
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        80.0248
_pd_proc_2theta_range_min        10.0248
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        7.8154
_pd_proc_ls_prof_wR_expected     5.5054
_pd_proc_ls_prof_wR_factor       10.4350
_pd_proc_wavelength              1.540600
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     45
_refine_ls_number_reflns         306
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            7.1552
_cod_data_source_file            ic0485209si20041224_090516.cif
_cod_data_source_block           phase1:H2Cu3P4O14
_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_original_formula_sum        'H2 Cu3 P4 O14'
_cod_database_code               4308975
_pd_proc_ls_prof_cr_factor       12.1795
_pd_proc_ls_prof_cwr_factor      14.0129
_pd_proc_ls_prof_cwr_expected    7.3932
_pd_proc_ls_prof_chi2            3.5925
_pd_proc_ls_prof_echi2           3.7781
Structure and Physical Properties of Ternary Rare-Earth Cobalt Bismuth Intermetallics (RE)12Co5Bi (RE = Y, Gd, Tb, Dy, Ho, Er, Tm)
Andriy V. Tkachuk; Arthur Mar; Inorganic Chemistry 44 (2005) 2272–2281; doi:10.1021/ic048195p

data_4309031
_publ_section_title
;
Structure and Physical Properties of Ternary Rare-Earth Cobalt Bismuth
Intermetallics (RE)12Co5Bi (RE = Y, Gd, Tb, Dy, Ho, Er, Tm)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2272
_journal_page_last               2281
_journal_paper_doi               10.1021/ic048195p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Bi Co5 Ho12'
_chemical_name_systematic        ' ?'
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   9.37871(14)
_cell_length_b                   9.37598(14)
_cell_length_c                   9.85465(13)
_cell_volume                     866.56(2)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.005000
_pd_meas_2theta_range_max        67.88500
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        12578
_pd_proc_2theta_range_inc        0.005000
_pd_proc_2theta_range_max        67.8888
_pd_proc_2theta_range_min        5.0038
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.8231
_pd_proc_ls_prof_wR_expected     3.9483
_pd_proc_ls_prof_wR_factor       8.8031
_pd_proc_wavelength              0.699505
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     27
_refine_ls_number_reflns         1057
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.7953
_cod_data_source_file            ic048195psi20041221_012217_1.cif
_cod_data_source_block           Ho6Co2Bi
_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        866.57(2)
_cod_database_code               4309031
_pd_proc_ls_prof_cr_factor       15.2110
_pd_proc_ls_prof_cwr_factor      17.0092
_pd_proc_ls_prof_cwr_expected    7.6289
_pd_proc_ls_prof_chi2            4.9710
_pd_proc_ls_prof_echi2           4.9710