LMucko/crystallography-open-database huggingface dataset:
The crystallographic phase transition for a ferric thiosemicarbazone spin crossover complex studied by X-ray powder diffraction
Sébastien Floquet; Nathalie Guillou; Philippe Négrier; Eric Rivière; Marie-Laure Boillot; New Journal of Chemistry 30 (2006) 1621–; doi:10.1039/b605326b

data_7052302
_publ_section_title
;
 The crystallographic phase transition for a ferric thiosemicarbazone
 spin crossover complex studied by X-ray powder diffraction
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1621
_journal_paper_doi               10.1039/b605326b
_journal_volume                  30
_journal_year                    2006
_chemical_formula_weight         625.05
_chemical_name_systematic        ' ?'
_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                90.00000
_cell_angle_beta                 101.235(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   21.554(1)
_cell_length_b                   11.4790(5)
_cell_length_c                   8.9428(4)
_cell_measurement_temperature    373
_cell_volume                     2170.21(17)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  FULLPROF
_computing_structure_solution    'SIRPOW and FOX'
_diffrn_measurement_device_type  'INEL CPS 120'
_diffrn_radiation_monochromator  Quartz
_diffrn_radiation_type           X-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_pd_meas_2theta_range_inc        0.029000
_pd_meas_2theta_range_max        90.00000
_pd_meas_2theta_range_min        2.16600
_pd_meas_number_of_points        3030
_pd_proc_2theta_range_inc        0.029000
_pd_proc_2theta_range_max        70.0000
_pd_proc_2theta_range_min        2.1666
_pd_proc_ls_background_function  'background points interpolation'
_pd_proc_ls_pref_orient_corr     'not refined'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        1.8154
_pd_proc_ls_prof_wR_expected     0.8513
_pd_proc_ls_prof_wR_factor       2.4793
_pd_proc_wavelength              1.540598
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_number_parameters     99
_refine_ls_number_reflns         946
_refine_ls_number_restraints     69
_refine_ls_R_I_factor            8.2288
_cod_data_source_file            b605326b.txt
_cod_data_source_block           373K
_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        2170.2(2)
_cod_original_sg_symbol_H-M      'P 21/C'
_cod_database_code               7052302
The crystallographic phase transition for a ferric thiosemicarbazone spin crossover complex studied by X-ray powder diffraction
Sébastien Floquet; Nathalie Guillou; Philippe Négrier; Eric Rivière; Marie-Laure Boillot; New Journal of Chemistry 30 (2006) 1621–; doi:10.1039/b605326b

data_7052303
_publ_section_title
;
 The crystallographic phase transition for a ferric thiosemicarbazone
 spin crossover complex studied by X-ray powder diffraction
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1621
_journal_paper_doi               10.1039/b605326b
_journal_volume                  30
_journal_year                    2006
_chemical_formula_weight         625.05
_chemical_name_systematic        ' ?'
_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                90.00000
_cell_angle_beta                 90.258(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   20.715(2)
_cell_length_b                   11.397(1)
_cell_length_c                   8.8804(7)
_cell_measurement_temperature    150
_cell_volume                     2096.5(3)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  FULLPROF
_computing_structure_solution    'SIRPOW and FOX'
_diffrn_measurement_device_type  'INEL CPS 120'
_diffrn_radiation_monochromator  Quartz
_diffrn_radiation_type           X-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_pd_meas_2theta_range_inc        0.029000
_pd_meas_2theta_range_max        80.00000
_pd_meas_2theta_range_min        3.18100
_pd_meas_number_of_points        2650
_pd_proc_2theta_range_inc        0.029000
_pd_proc_2theta_range_max        79.5000
_pd_proc_2theta_range_min        3.1952
_pd_proc_ls_background_function  'background points interpolation'
_pd_proc_ls_pref_orient_corr     'not refined'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        2.1936
_pd_proc_ls_prof_wR_expected     1.0141
_pd_proc_ls_prof_wR_factor       3.0804
_pd_proc_wavelength              1.540598
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1253
_refine_ls_number_restraints     70
_refine_ls_R_I_factor            9.4009
_cod_data_source_file            b605326b.txt
_cod_data_source_block           150K
_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               7052303
The open molecular framework of paramagnetic lithium octabutoxy-naphthalocyanine: implications for the detection of oxygen and nitric oxide using EPR spectroscopy
Ramasamy P. Pandian; Young-Il Kim; Patrick M. Woodward; Jay L. Zweier; Periakaruppan T. Manoharan; Periannan Kuppusamy; Journal of Materials Chemistry 16 (2006) 3609–; doi:10.1039/b517976a

data_7203244
_publ_section_title
;
 The open molecular framework of paramagnetic lithium
 octabutoxy-naphthalocyanine: implications for the detection of oxygen
 and nitric oxide using EPR spectroscopy
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3609
_journal_paper_doi               10.1039/b517976a
_journal_volume                  16
_journal_year                    2006
_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                113.58
_cell_angle_beta                 109.77
_cell_angle_gamma                73.52
_cell_length_a                   17.087
_cell_length_b                   18.792
_cell_length_c                   14.191
_cell_volume                     3871.493
_cod_data_source_file            b517976a.txt
_cod_data_source_block           00000001
_cod_original_cell_volume        3871.49
_cod_database_code               7203244
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_7203512
_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     Y2Ti2O7
_chemical_formula_sum            'O7 Ti1.99 Y1.98'
_chemical_formula_weight         383.21
_chemical_melting_point_gt       1500
_chemical_name_common            'Yttrium Lanthanum Titanate'
_chemical_name_systematic        'Yttrium Lanthanum Titanate'
_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'
_audit_creation_date             2006-06-02T17:32
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-06-02T17:32 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.093972(26)
_cell_length_b                   10.093972
_cell_length_c                   10.093972
_cell_volume                     1028.457(3)
_computing_structure_refinement  GSAS
_pd_block_id
2006-06-02T17:32|Y2TI2O7MK8|E_Harvey|POLARIS_Bank_C
_pd_phase_name
'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif'
_refine_ls_goodness_of_fit_all   3.67
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            b608053g.txt
_cod_data_source_block           Y2TI2O7MK8_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        1028.457(8)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7203512
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_7203513
_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     Y1.9La0.1Ti2O7
_chemical_formula_sum            'La0.1 O7 Ti2 Y1.9'
_chemical_formula_weight         390.61
_chemical_melting_point_gt       1500
_chemical_name_common            'Yttrium Lanthanum Titanate'
_chemical_name_systematic        'Yttrium Lanthanum Titanate'
_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'
_audit_creation_date             2006-06-02T17:38
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-06-02T17:38 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.113550(26)
_cell_length_b                   10.11355
_cell_length_c                   10.11355
_cell_volume                     1034.453(3)
_computing_structure_refinement  GSAS
_pd_block_id
2006-06-02T17:38|Y1.9LA0.1TI2O7MK4|E_Harvey|POLARIS_Bank_C
_pd_phase_name
'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif'
_refine_ls_goodness_of_fit_all   3.54
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            b608053g.txt
_cod_data_source_block           Y1.9LA0.1TI2O7MK4_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        1034.453(8)
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'La0.10 O7 Ti2 Y1.90'
_cod_database_code               7203513
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_7203514
_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_sum            'La0.22 O7 Ti2 Y1.75'
_chemical_formula_weight         393.70
_chemical_melting_point_gt       1500
_chemical_name_common            'Yttrium Lanthanum Titanate'
_chemical_name_systematic        'Yttrium Lanthanum Titanate'
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.13428(4)
_cell_length_b                   10.13428
_cell_length_c                   10.13428
_cell_volume                     1040.827(4)
_diffrn_ambient_pressure         101.325
_diffrn_ambient_temperature      298
_diffrn_detector                 'POLARIS, Bank C (fixed bank at 145 degrees)'
_diffrn_detector_type            'TOF, fixed angle 3He gas tube detectors'
_diffrn_measurement_device_type  'TOF, ISIS, RAL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'TOF neutrons'
_diffrn_source                   'Spallation source'
_diffrn_source_type              'ISIS W target'
_exptl_crystal_colour            'White Powder'
_exptl_crystal_description       Powder
_pd_block_id
2006-06-02T17:20|REVY1.6LA0.4TI2O7MK3_phase1|E_Harvey||
_pd_phase_name
'from C:/gsas/GSASace/isis251104/Revised_refinements/REVY1.6LA0.4TI'
_cod_data_source_file            b608053g.txt
_cod_data_source_block           REVY1.6LA0.4TI2O7MK3_phase_1
_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        1040.829(7)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7203514
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_7203515
_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_sum            'La1.61 O7 Ti2 Y0.35'
_chemical_formula_weight         461.81
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.597(13)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.76154(25)
_cell_length_b                   5.51328(18)
_cell_length_c                   13.0011(6)
_cell_volume                     550.09(4)
_diffrn_ambient_pressure         101.325
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'TOF, ISIS, RAL'
_diffrn_source                   'Spallation source'
_diffrn_source_type              'ISIS W target'
_exptl_crystal_colour            'White Powder'
_exptl_crystal_description       Powder
_pd_block_id
2006-06-02T17:19|REVY0.4LA1.6TI2O7MK5_phase1|E_Harvey||
_pd_phase_name
'from C:/gsas/GSASace/isis251104/Revised_refinements/REVY0.4LA1.6TI'
_cod_data_source_file            b608053g.txt
_cod_data_source_block           REVY0.4LA1.6TI2O7MK5_phase_1
_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        550.088(22)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7203515
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_7203516
_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_sum            'La0.22 O7 Ti2 Y1.75'
_chemical_formula_weight         393.78
_chemical_melting_point_gt       1500
_chemical_name_common            'Yttrium Lanthanum Titanate'
_chemical_name_systematic        'Yttrium Lanthanum Titanate'
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.13077(5)
_cell_length_b                   10.13077
_cell_length_c                   10.13077
_cell_volume                     1039.746(5)
_diffrn_ambient_pressure         101.325
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'TOF, ISIS, RAL'
_diffrn_source                   'Spallation source'
_diffrn_source_type              'ISIS W target'
_exptl_crystal_colour            'White Powder'
_exptl_crystal_description       Powder
_pd_block_id
2006-06-02T17:20|REVY0.9LA1.1TI2O7MK3_phase2|E_Harvey||
_pd_phase_name
'from C:/gsas/GSASace/isis251104/Revised_refinements/REVY0.4LA1.6TI'
_cod_data_source_file            b608053g.txt
_cod_data_source_block           REVY0.9LA1.1TI2O7MK3_phase_2
_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        1039.747(15)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7203516
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_7203517
_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     Y0.15La1.85Ti2O7
_chemical_formula_sum            'La1.85 O7 Ti2 Y0.15'
_chemical_formula_weight         478.11
_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             2006-06-02T17:25
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-06-02T17:25 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.617(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.78650(22)
_cell_length_b                   5.53083(15)
_cell_length_c                   13.0051(6)
_cell_volume                     553.75(4)
_computing_structure_refinement  GSAS
_pd_block_id
2006-06-02T17:25|REVY0.1.5LA1.85TI2O7|E_Harvey|POLARIS_Bank_C
_pd_phase_name
'from C:/gsas/GSASace/isis251104/Revised_refinements/REVY0.05LA1.95'
_refine_ls_goodness_of_fit_all   1.64
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          2.52
_refine_ls_shift/su_mean         0.66
_cod_data_source_file            b608053g.txt
_cod_data_source_block           REVY0.1.5LA1.85TI2O7_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        553.754(19)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7203517