LMucko/crystallography-open-database huggingface dataset:
Form, function and functionality of two dimeric toluene-2,4-diisocyanate polymorphs
Vella-Zarb, Liana; Dinnebier, Robert E.; Acta Crystallographica Section B 68 (2012) 204–208; doi:10.1107/S0108768112008592

data_2105085
_publ_section_title
;
 Form, function and functionality of two dimeric toluene-2,4-diisocyanate
 polymorphs
;
_journal_coeditor_code           KD5060
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              204
_journal_page_last               208
_journal_paper_doi               10.1107/S0108768112008592
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C18 H12 N4 O4 '
_chemical_formula_structural     'C18 H12 N4 O4 '
_chemical_formula_sum            'C18 H12 N4 O4'
_chemical_formula_weight         348
_chemical_name_common            TDIC
_chemical_name_systematic        toluene-2,4-diisocyanate
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.2562(12)
_cell_angle_beta                 81.6029(15)
_cell_angle_gamma                81.2337(13)
_cell_formula_units_Z            1
_cell_length_a                   4.53125(8)
_cell_length_b                   5.99235(8)
_cell_length_c                   14.7567(3)
_cell_measurement_temperature    298
_cell_volume                     391.747(12)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker D8 ADVANCE'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54059
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0086
_pd_proc_2theta_range_max        68.3
_pd_proc_2theta_range_min        5.0
_pd_proc_ls_background_function
;
Chebychev polynomial
;
_pd_proc_ls_profile_function
;
Calculated from fundamental parameters
;
_pd_proc_ls_prof_R_factor        0.0359
_pd_proc_ls_prof_wR_expected     0.015
_pd_proc_ls_prof_wR_factor       0.0501
_pd_proc_number_of_points        7362
_pd_spec_mounting                Capillary
_pd_spec_mount_mode              transmission
_refine_ls_number_parameters     63
_refine_ls_number_restraints     47
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            kd5060.cif
_cod_data_source_block           TDIC01
_cod_original_cell_volume        391.748(12)
_cod_original_formula_sum        'C18 H12 N4 O4 '
_cod_database_code               2105085
_cod_database_fobs_code          2105085
Form, function and functionality of two dimeric toluene-2,4-diisocyanate polymorphs
Vella-Zarb, Liana; Dinnebier, Robert E.; Acta Crystallographica Section B 68 (2012) 204–208; doi:10.1107/S0108768112008592

data_2105086
_publ_section_title
;
 Form, function and functionality of two dimeric toluene-2,4-diisocyanate
 polymorphs
;
_journal_coeditor_code           KD5060
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              204
_journal_page_last               208
_journal_paper_doi               10.1107/S0108768112008592
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C18 H12 N4 O4 '
_chemical_formula_structural     'C18 H12 N4 O4 '
_chemical_formula_sum            'C18 H12 N4 O4'
_chemical_formula_weight         348
_chemical_name_common            TDIC
_chemical_name_systematic        toluene-2,4-diisocyanate
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.5753(8)
_cell_angle_beta                 99.7115(6)
_cell_angle_gamma                114.0050(6)
_cell_formula_units_Z            2
_cell_length_a                   9.09477(8)
_cell_length_b                   7.45366(5)
_cell_length_c                   12.75989(16)
_cell_measurement_temperature    298
_cell_volume                     770.563(14)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker D8 ADVANCE'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54059
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0086
_pd_proc_2theta_range_max        67.4
_pd_proc_2theta_range_min        5.0
_pd_proc_ls_background_function
;
Chebychev polynomial
;
_pd_proc_ls_profile_function
;
Calculated from fundamental parameters
;
_pd_proc_ls_prof_R_factor        0.01873
_pd_proc_ls_prof_wR_expected     0.012
_pd_proc_ls_prof_wR_factor       0.02538
_pd_proc_number_of_points        7268
_pd_spec_mounting                Capillary
_pd_spec_mount_mode              transmission
_refine_ls_number_parameters     150
_refine_ls_number_restraints     104
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            kd5060.cif
_cod_data_source_block           TDIC02
_cod_original_cell_volume        770.563(13)
_cod_original_formula_sum        'C18 H12 N4 O4 '
_cod_database_code               2105086
Three routes to nickel(ii) salicylaldehyde 4-phenyl and 4-methylthiosemicarbazonato complexes: mechanochemical, electrochemical and conventional approach
Cindrić, Marina; Uzelac, Marina; Cinčić, Dominik; Halasz, Ivan; Pavlović, Gordana; Hrenar, Tomica; Ćurić, Manda; Kovačević, Davor; CrystEngComm 14 (2012) 3039–; doi:10.1039/c2ce06611d

data_7207825
_publ_section_title
;
 Three routes to nickel(ii) salicylaldehyde 4-phenyl and
 4-methylthiosemicarbazonato complexes: mechanochemical, electrochemical
 and conventional approach
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3039
_journal_paper_doi               10.1039/c2ce06611d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C28 H24 N6 Ni O2 S2'
_chemical_formula_sum            'C28 H24 N6 Ni O2 S2'
_chemical_formula_weight         599.36
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 116.1741(29)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.87650(54)
_cell_length_b                   22.5378(12)
_cell_length_c                   10.78016(51)
_cell_measurement_temperature    293
_cell_volume                     2589.6(2)
_computing_cell_refinement       TOPAS
_computing_data_collection       Bruker
_computing_data_reduction        None
_computing_structure_refinement  TOPAS
_computing_structure_solution    'simulated annealing in TOPAS'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
'Bruker D8 Advance in Debye-Scherrer geometry'
_diffrn_radiation_type           'Cu K\a_1'
_diffrn_radiation_wavelength     1.54059
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       'microcrystalline powder'
_pd_proc_ls_prof_R_factor        0.0349
_pd_proc_ls_prof_wR_factor       0.0448
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     124
_refine_ls_R_Fsqd_factor         0.0162
_refine_ls_shift/su_max          <0.01
_cod_data_source_file            c2ce06611d.txt
_cod_data_source_block           phenyl
_cod_original_cell_volume        2589.64(22)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7207825
Three routes to nickel(ii) salicylaldehyde 4-phenyl and 4-methylthiosemicarbazonato complexes: mechanochemical, electrochemical and conventional approach
Cindrić, Marina; Uzelac, Marina; Cinčić, Dominik; Halasz, Ivan; Pavlović, Gordana; Hrenar, Tomica; Ćurić, Manda; Kovačević, Davor; CrystEngComm 14 (2012) 3039–; doi:10.1039/c2ce06611d

data_7207826
_publ_section_title
;
 Three routes to nickel(ii) salicylaldehyde 4-phenyl and
 4-methylthiosemicarbazonato complexes: mechanochemical, electrochemical
 and conventional approach
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3039
_journal_paper_doi               10.1039/c2ce06611d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C18 H20 N6 Ni O2 S2'
_chemical_formula_sum            'C18 H20 N6 Ni O2 S2'
_chemical_formula_weight         475.23
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.7898(10)
_cell_length_b                   8.36585(34)
_cell_length_c                   11.79716(41)
_cell_measurement_temperature    293
_cell_volume                     1953.12(14)
_computing_cell_refinement       TOPAS
_computing_data_collection       Bruker
_computing_data_reduction        None
_computing_structure_refinement  TOPAS
_computing_structure_solution    'simulated annealing in TOPAS'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
'Bruker D8 Advance in Debye-Scherrer geometry'
_diffrn_radiation_type           'Cu K\a_1'
_diffrn_radiation_wavelength     1.54059
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       'microcrystalline powder'
_pd_proc_ls_prof_R_factor        0.0318
_pd_proc_ls_prof_wR_factor       0.0411
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     100
_refine_ls_R_Fsqd_factor         0.0186
_refine_ls_shift/su_max          <0.01
_cod_data_source_file            c2ce06611d.txt
_cod_data_source_block           methyl
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7207826
On the high-temperature phase of barbituric acid
Többens, Daniel M.; Glinneman, Jürgen; Chierotti, Michele R.; van de Streek, Jacco; Sheptyakov, Denis; CrystEngComm 14 (2012) 3046–; doi:10.1039/c2ce06636j

data_7207829
_publ_section_title
;
 On the high-temperature phase of barbituric acid
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3046
_journal_paper_doi               10.1039/c2ce06636j
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        commercial
_chemical_formula_moiety         'C4 H4 N2 O3'
_chemical_formula_sum            'C4 H4 N2 O3'
_chemical_formula_weight         128.086
_chemical_name_common            'Barbituric acid'
_chemical_name_systematic        2,4,6(1H,3H,5H)-pyrimidinetrione
_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                90.000
_cell_angle_beta                 89.865(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.5302(3)
_cell_length_b                   6.8167(3)
_cell_length_c                   9.3304(4)
_cell_measurement_temperature    509
_cell_volume                     542.54(4)
_diffrn_ambient_temperature      509
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             264
_refine_ls_number_parameters     108
_refine_ls_number_restraints     21
_cod_data_source_file            c2ce06636j.cif
_cod_data_source_block           Barbituric_acid_HT-form
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7207829
Revision of structural properties of GdBO3 nanopowders doped with Eu3+ ions through spectroscopic studies
Szczeszak, Agata; Grzyb, Tomasz; Lis, Stefan; Wiglusz, Rafal J.; Dalton Transactions 41 (2012) 5824–; doi:10.1039/c2dt12154a

data_7018841
_publ_section_title
;
 Revision of structural properties of GdBO3 nanopowders doped with Eu3+
 ions through spectroscopic studies
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              5824
_journal_paper_doi               10.1039/c2dt12154a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'B Gd O3'
_chemical_formula_sum            'B Gd O3'
_chemical_formula_weight         216.0582
_chemical_name_common            'gadolinium orthoborate'
_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'
_audit_update_record
;
2012-01-28 # Formatted by publCIF
;
_cell_angle_alpha                90.000
_cell_angle_beta                 113.07811
_cell_angle_gamma                90.000
_cell_formula_units_Z            12
_cell_length_a                   11.495934
_cell_length_b                   6.6452513
_cell_length_c                   9.683433
_cell_measurement_temperature    293
_cell_volume                     680.549
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541874
_diffrn_reflns_number            484
_exptl_crystal_density_diffrn    6.326
_refine_ls_goodness_of_fit_all   0.02736129
_refine_ls_R_factor_all          0.025881954
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_wR_factor_all         0.032762956
_cod_data_source_file            c2dt12154a.txt
_cod_data_source_block           1
_cod_original_cell_volume        680.5489
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7018841
An excellent dual recycling strategy for the hypervalent iodine/nitroxyl radical mediated selective oxidation of alcohols to aldehydes and ketones
Dohi, Toshifumi; Fukushima, Kei-ichiro; Kamitanaka, Tohru; Morimoto, Koji; Takenaga, Naoko; Kita, Yasuyuki; Green Chemistry 14 (2012) 1493–; doi:10.1039/c2gc16632a

data_7207895
_publ_section_title
;
 An excellent dual recycling strategy for the hypervalent iodine/nitroxyl
 radical mediated selective oxidation of alcohols to aldehydes and ketones
;
_journal_issue                   5
_journal_name_full               'Green Chemistry'
_journal_page_first              1493
_journal_paper_doi               10.1039/c2gc16632a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C50 H56 I4 O18'
_chemical_formula_weight         1452.60
_chemical_melting_point          469
_chemical_name_systematic
1,3,5,7-tetrakis[4-(diacetoxyiodo)phenyl]adamantane
_space_group_IT_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                 91.57(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.11(1)
_cell_length_b                   17.011(9)
_cell_length_c                   33.45(2)
_cell_volume                     13714(12)
_diffrn_ambient_temperature      90
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_preparation       'acetic acid-methylene chloride-hexanes'
_refine_ls_R_factor_all          0.097
_refine_ls_R_factor_gt           0.067
_refine_ls_wR_factor_ref         0.181
_cod_data_source_file            c2gc16632a.txt
_cod_data_source_block           1
_cod_original_cell_volume        13711(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7207895
Nanocrystalline hybrid inorganic‒organic one-dimensional chain systems tailored with 2- and 3-phenyl ring monocarboxylic acids
Djerdj, Igor; Popović, Jasminka; Stare, Jernej; Ambrožič, Gabriela; Škapin, Srečo D.; Kozlevčar, Bojan; Pajić, Damir; Jagličić, Zvonko; Orel, Zorica Crnjak; Journal of Materials Chemistry 22 (2012) 10255–; doi:10.1039/c2jm16213j

data_7207922
_publ_section_title
;
 Nanocrystalline hybrid inorganic--organic one-dimensional chain systems
 tailored with 2- and 3-phenyl ring monocarboxylic acids
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              10255
_journal_paper_doi               10.1039/c2jm16213j
_journal_volume                  22
_journal_year                    2012
_chemical_formula_analytical     VO(C14H9COO)2
_chemical_formula_sum            'C30 H18 O5 V'
_chemical_formula_weight         509.40
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 91.53(4)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   31.748(1)
_cell_length_b                   9.875(1)
_cell_length_c                   7.028(2)
_cell_measurement_temperature    293
_cell_volume                     2202.6(7)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.008002
_pd_meas_2theta_range_max        79.99600
_pd_meas_2theta_range_min        3.00400
_pd_meas_number_of_points        9625
_pd_proc_2theta_range_inc        0.008002
_pd_proc_2theta_range_max        79.9571
_pd_proc_2theta_range_min        2.9651
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.4046
_pd_proc_ls_prof_wR_expected     2.8341
_pd_proc_ls_prof_wR_factor       7.3394
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     92
_refine_ls_number_reflns         814
_refine_ls_number_restraints     51
_refine_ls_R_I_factor            10.7891
_cod_data_source_file            c2jm16213j.txt
_cod_data_source_block           VO(C14H9COO)2
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2202.6(4)
_cod_database_code               7207922
_pd_proc_ls_prof_chi2            6.7064
_pd_proc_ls_prof_echi2           6.7064
Nanocrystalline hybrid inorganic‒organic one-dimensional chain systems tailored with 2- and 3-phenyl ring monocarboxylic acids
Djerdj, Igor; Popović, Jasminka; Stare, Jernej; Ambrožič, Gabriela; Škapin, Srečo D.; Kozlevčar, Bojan; Pajić, Damir; Jagličić, Zvonko; Orel, Zorica Crnjak; Journal of Materials Chemistry 22 (2012) 10255–; doi:10.1039/c2jm16213j

data_7207923
_publ_section_title
;
 Nanocrystalline hybrid inorganic--organic one-dimensional chain systems
 tailored with 2- and 3-phenyl ring monocarboxylic acids
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              10255
_journal_paper_doi               10.1039/c2jm16213j
_journal_volume                  22
_journal_year                    2012
_chemical_formula_analytical     VO(C10H7COO)2
_chemical_formula_sum            'C22 H14 O5 V'
_chemical_formula_weight         409.291
_chemical_name_systematic        ' ?'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_space_group_name_H-M   'P 21 c n'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.0875(15)
_cell_length_b                   25.410(4)
_cell_length_c                   6.831(2)
_cell_measurement_temperature    293
_cell_volume                     1750.9(6)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.008002
_pd_meas_2theta_range_max        79.99600
_pd_meas_2theta_range_min        3.00400
_pd_meas_number_of_points        9625
_pd_proc_2theta_range_inc        0.008002
_pd_proc_2theta_range_max        79.9946
_pd_proc_2theta_range_min        3.0026
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.4174
_pd_proc_ls_prof_wR_expected     2.2263
_pd_proc_ls_prof_wR_factor       4.5865
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     106
_refine_ls_number_reflns         762
_refine_ls_number_restraints     82
_refine_ls_R_I_factor            8.1267
_cod_data_source_file            c2jm16213j.txt
_cod_data_source_block           VO(C10H7COO)2
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1750.9(7)
_cod_database_code               7207923
_pd_proc_ls_prof_chi2            4.2443
_pd_proc_ls_prof_echi2           4.2443
Modular Construction of Oxide Structures-Compositional Control of Transition Metal Coordination Environments
Christophe Tenailleau; Mathieu Allix; John B. Claridge; Maryvonne Hervieu; Michael F. Thomas; James P. Hirst; Matthew J. Rosseinsky; Journal of the American Chemical Society 130 (2008) 7570–7583; doi:10.1021/ja077762f

data_4107911
_publ_section_title
;
 Modular Construction of Oxide Structures-Compositional Control of
 Transition Metal Coordination Environments
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7570
_journal_page_last               7583
_journal_paper_doi               10.1021/ja077762f
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'Ba Ca Fe3 Nd O8'
_chemical_formula_weight         617.18
_space_group_IT_number           51
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_audit_author_name               'Jamie Hirst'
_audit_creation_date             2006-07-11T09:08
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-07-11T09:08  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            2
_cell_length_a                   5.52075(5)
_cell_length_b                   11.68876(13)
_cell_length_c                   5.60301(5)
_cell_volume                     361.566(6)
_computing_structure_refinement  GSAS
_pd_block_id
2006-07-11T09:08|JHCT5_4_NI_DISORDER__phase1|Jamie_Hirst||
_pd_phase_name                   CA2Ba2Nd2Fe6Ox
_refine_ls_goodness_of_fit_all   1.11
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            ja077762f-file007_1.cif
_cod_data_source_block           JHCT5_4_NI_DISORDER__publ
_cod_original_cell_volume        361.566(8)
_cod_original_formula_sum        'Ba1.00 Ca1.00 Fe3.00 Nd1.00 O8.00'
_cod_database_code               4107911
_cod_database_fobs_code          4107911