LMucko/crystallography-open-database huggingface dataset:
Tetrahedral D Atom Coordination of Nickel and Evidence for Anti-isostructural Phase Transition in Orthorhombic Ce2Ni7D~4
Yaroslav E. Filinchuk; Klaus Yvon; Herman Emerich; Inorganic Chemistry 46 (2007) 2914–2920; doi:10.1021/ic062312u

data_4307817
_publ_section_title
;
Tetrahedral D Atom Coordination of Nickel and Evidence for
Anti-isostructural Phase Transition in Orthorhombic Ce2Ni7D~4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2914
_journal_page_last               2920
_journal_paper_doi               10.1021/ic062312u
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Ce2 D4 Ni7'
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   4.8845(3)
_cell_length_b                   8.5070(6)
_cell_length_c                   29.6073(17)
_cell_volume                     1230.26(14)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.49381
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.100000
_pd_meas_2theta_range_max        164.80000
_pd_meas_2theta_range_min        4.00000
_pd_meas_number_of_points        1609
_pd_proc_2theta_range_inc        0.100000
_pd_proc_2theta_range_max        164.8914
_pd_proc_2theta_range_min        4.0914
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.3401
_pd_proc_ls_prof_wR_expected     0.8879
_pd_proc_ls_prof_wR_factor       2.9531
_pd_proc_wavelength              1.493814
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1711
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.7706
_cod_data_source_file            ic062312usi20061204_110133_1.cif
_cod_data_source_block           1_Ce2Ni7D4_orth_model
_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        1230.25(14)
_cod_database_code               4307817
_pd_proc_ls_prof_cr_factor       6.3238
_pd_proc_ls_prof_cwr_factor      7.1135
_pd_proc_ls_prof_cwr_expected    2.1387
_pd_proc_ls_prof_chi2            11.0627
_pd_proc_ls_prof_echi2           11.0627
Tetrahedral D Atom Coordination of Nickel and Evidence for Anti-isostructural Phase Transition in Orthorhombic Ce2Ni7D~4
Yaroslav E. Filinchuk; Klaus Yvon; Herman Emerich; Inorganic Chemistry 46 (2007) 2914–2920; doi:10.1021/ic062312u

data_4307818
_publ_section_title
;
Tetrahedral D Atom Coordination of Nickel and Evidence for
Anti-isostructural Phase Transition in Orthorhombic Ce2Ni7D~4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2914
_journal_page_last               2920
_journal_paper_doi               10.1021/ic062312u
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Ce D2.8 Ni3'
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            12
_cell_length_a                   4.87480
_cell_length_b                   8.55900
_cell_length_c                   21.59000
_cell_volume                     900.808
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.49381
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.100000
_pd_meas_2theta_range_max        164.80000
_pd_meas_2theta_range_min        4.00000
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.100000
_pd_proc_2theta_range_max        164.8914
_pd_proc_2theta_range_min        4.0914
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.3401
_pd_proc_ls_prof_wR_expected     0.8879
_pd_proc_ls_prof_wR_factor       2.9531
_pd_proc_wavelength              1.493814
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1253
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.4731
_cod_data_source_file            ic062312usi20061204_110133_2.cif
_cod_data_source_block           2_CeNi3D2.8_(own_str._type)
_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        900.80847
_cod_database_code               4307818
_pd_proc_ls_prof_cr_factor       6.3238
_pd_proc_ls_prof_cwr_factor      7.1135
_pd_proc_ls_prof_cwr_expected    2.1387
_pd_proc_ls_prof_chi2            11.0627
_pd_proc_ls_prof_echi2           11.0627
Tetrahedral D Atom Coordination of Nickel and Evidence for Anti-isostructural Phase Transition in Orthorhombic Ce2Ni7D~4
Yaroslav E. Filinchuk; Klaus Yvon; Herman Emerich; Inorganic Chemistry 46 (2007) 2914–2920; doi:10.1021/ic062312u

data_4307819
_publ_section_title
;
Tetrahedral D Atom Coordination of Nickel and Evidence for
Anti-isostructural Phase Transition in Orthorhombic Ce2Ni7D~4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2914
_journal_page_last               2920
_journal_paper_doi               10.1021/ic062312u
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Ce2 D4 Ni7'
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   4.87726(12)
_cell_length_b                   8.5291(2)
_cell_length_c                   29.6257(7)
_cell_volume                     1232.39(5)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.004000
_pd_meas_2theta_range_max        43.48800
_pd_meas_2theta_range_min        0.34800
_pd_meas_number_of_points        10786
_pd_proc_2theta_range_inc        0.004000
_pd_proc_2theta_range_max        43.4880
_pd_proc_2theta_range_min        0.3480
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.5042
_pd_proc_ls_prof_wR_expected     2.5378
_pd_proc_ls_prof_wR_factor       7.3975
_pd_proc_wavelength              0.520140
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     55
_refine_ls_number_reflns         2385
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            9.7318
_cod_data_source_file            ic062312usi20061204_110149_1.cif
_cod_data_source_block           1_Ce2Ni7D4_(own_str._type)
_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        1232.40(5)
_cod_database_code               4307819
_pd_proc_ls_prof_cr_factor       18.4465
_pd_proc_ls_prof_cwr_factor      17.7541
_pd_proc_ls_prof_cwr_expected    6.0908
_pd_proc_ls_prof_chi2            8.4965
_pd_proc_ls_prof_echi2           8.5445
Tetrahedral D Atom Coordination of Nickel and Evidence for Anti-isostructural Phase Transition in Orthorhombic Ce2Ni7D~4
Yaroslav E. Filinchuk; Klaus Yvon; Herman Emerich; Inorganic Chemistry 46 (2007) 2914–2920; doi:10.1021/ic062312u

data_4307820
_publ_section_title
;
Tetrahedral D Atom Coordination of Nickel and Evidence for
Anti-isostructural Phase Transition in Orthorhombic Ce2Ni7D~4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2914
_journal_page_last               2920
_journal_paper_doi               10.1021/ic062312u
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Ce D2.8 Ni3'
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            12
_cell_length_a                   4.8703(11)
_cell_length_b                   8.5493(19)
_cell_length_c                   21.607(3)
_cell_volume                     899.7(3)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.004000
_pd_meas_2theta_range_max        43.48800
_pd_meas_2theta_range_min        0.34800
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.004000
_pd_proc_2theta_range_max        43.4880
_pd_proc_2theta_range_min        0.3480
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.5042
_pd_proc_ls_prof_wR_expected     2.5378
_pd_proc_ls_prof_wR_factor       7.3975
_pd_proc_wavelength              0.520140
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1740
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            20.9714
_cod_data_source_file            ic062312usi20061204_110149_2.cif
_cod_data_source_block           2_CeNi3D2.8_(own_str._type)
_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_database_code               4307820
_pd_proc_ls_prof_cr_factor       18.4465
_pd_proc_ls_prof_cwr_factor      17.7541
_pd_proc_ls_prof_cwr_expected    6.0908
_pd_proc_ls_prof_chi2            8.4965
_pd_proc_ls_prof_echi2           8.5445
Tetrahedral D Atom Coordination of Nickel and Evidence for Anti-isostructural Phase Transition in Orthorhombic Ce2Ni7D~4
Yaroslav E. Filinchuk; Klaus Yvon; Herman Emerich; Inorganic Chemistry 46 (2007) 2914–2920; doi:10.1021/ic062312u

data_4307821
_publ_section_title
;
Tetrahedral D Atom Coordination of Nickel and Evidence for
Anti-isostructural Phase Transition in Orthorhombic Ce2Ni7D~4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2914
_journal_page_last               2920
_journal_paper_doi               10.1021/ic062312u
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Ce2 Ni7'
_chemical_name_systematic        ' ?'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            4
_cell_length_a                   4.934573(7)
_cell_length_b                   4.934573(7)
_cell_length_c                   24.5716457(3)
_cell_volume                     518.1602(10)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.004000
_pd_meas_2theta_range_max        43.48800
_pd_meas_2theta_range_min        0.34800
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.004000
_pd_proc_2theta_range_max        43.4880
_pd_proc_2theta_range_min        0.3480
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.5042
_pd_proc_ls_prof_wR_expected     2.5378
_pd_proc_ls_prof_wR_factor       7.3975
_pd_proc_wavelength              0.520140
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     55
_refine_ls_number_reflns         416
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            14.0599
_cod_data_source_file            ic062312usi20061204_110149_3.cif
_cod_data_source_block           3_Ce2Ni7_(own_str._type)
_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        518.16(7)
_cod_database_code               4307821
_pd_proc_ls_prof_cr_factor       18.4465
_pd_proc_ls_prof_cwr_factor      17.7541
_pd_proc_ls_prof_cwr_expected    6.0908
_pd_proc_ls_prof_chi2            8.4965
_pd_proc_ls_prof_echi2           8.5445
Tetrahedral D Atom Coordination of Nickel and Evidence for Anti-isostructural Phase Transition in Orthorhombic Ce2Ni7D~4
Yaroslav E. Filinchuk; Klaus Yvon; Herman Emerich; Inorganic Chemistry 46 (2007) 2914–2920; doi:10.1021/ic062312u

data_4307822
_publ_section_title
;
Tetrahedral D Atom Coordination of Nickel and Evidence for
Anti-isostructural Phase Transition in Orthorhombic Ce2Ni7D~4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2914
_journal_page_last               2920
_journal_paper_doi               10.1021/ic062312u
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Ce2 Ni7'
_chemical_name_systematic        ' ?'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            4
_cell_length_a                   4.938410(2)
_cell_length_b                   4.938410(2)
_cell_length_c                   24.49565
_cell_volume                     517.3612(3)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.014432
_pd_meas_2theta_range_max        130.00000
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        8316
_pd_proc_2theta_range_inc        0.014432
_pd_proc_2theta_range_max        130.0000
_pd_proc_2theta_range_min        10.0000
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.2046
_pd_proc_ls_prof_wR_expected     3.3120
_pd_proc_ls_prof_wR_factor       4.0981
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     24
_refine_ls_number_reflns         218
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.1456
_cod_data_source_file            ic062312usi20061204_110207_1.cif
_cod_data_source_block           1_Ce2Ni7_(own_str._type)
_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        517.361(16)
_cod_database_code               4307822
_pd_proc_ls_prof_cr_factor       28.1283
_pd_proc_ls_prof_cwr_factor      18.7861
_pd_proc_ls_prof_cwr_expected    15.1829
_pd_proc_ls_prof_chi2            1.5310
_pd_proc_ls_prof_echi2           1.5435
Tetrahedral D Atom Coordination of Nickel and Evidence for Anti-isostructural Phase Transition in Orthorhombic Ce2Ni7D~4
Yaroslav E. Filinchuk; Klaus Yvon; Herman Emerich; Inorganic Chemistry 46 (2007) 2914–2920; doi:10.1021/ic062312u

data_4307823
_publ_section_title
;
Tetrahedral D Atom Coordination of Nickel and Evidence for
Anti-isostructural Phase Transition in Orthorhombic Ce2Ni7D~4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2914
_journal_page_last               2920
_journal_paper_doi               10.1021/ic062312u
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Ce Ni3'
_chemical_name_systematic        ' ?'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            6
_cell_length_a                   4.96135
_cell_length_b                   4.96135
_cell_length_c                   16.52157
_cell_volume                     352.194
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.014432
_pd_meas_2theta_range_max        130.00000
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.014432
_pd_proc_2theta_range_max        130.0000
_pd_proc_2theta_range_min        10.0000
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.2046
_pd_proc_ls_prof_wR_expected     3.3120
_pd_proc_ls_prof_wR_factor       4.0981
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     24
_refine_ls_number_reflns         153
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            9.2787
_cod_data_source_file            ic062312usi20061204_110207_2.cif
_cod_data_source_block           2_CeNi3_(own_str._type)
_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        352.19403
_cod_database_code               4307823
_pd_proc_ls_prof_cr_factor       28.1283
_pd_proc_ls_prof_cwr_factor      18.7861
_pd_proc_ls_prof_cwr_expected    15.1829
_pd_proc_ls_prof_chi2            1.5310
_pd_proc_ls_prof_echi2           1.5435
Better Understanding of the Species with the Shortest Re26+ Bonds and Related Re27+ Species with Tetraguanidinate Paddlewheel Structures
F. Albert Cotton; Naresh S. Dalal; Penglin Huang; Sergey A. Ibragimov; Carlos A. Murillo; Paula M. B. Piccoli; Chris M. Ramsey; Arthur J. Schultz; Xiaoping Wang; Qinliang Zhao; Inorganic Chemistry 46 (2007) 1718–1726; doi:10.1021/ic062319b

data_4307831
_publ_contact_author_address
; IPNS Division, Argonne National Laboratory
  9700 S. Cass Ave.
  Argonne, IL 60439
;
_publ_contact_author_email       ajschultz@anl.gov
_publ_contact_author_name        'Arthur J. Schultz'
_publ_contact_author_phone       630-252-3465
_publ_section_title
;
Better Understanding of the Species with the Shortest Re26+ Bonds and
Related Re27+ Species with Tetraguanidinate Paddlewheel Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1718
_journal_page_last               1726
_journal_paper_doi               10.1021/ic062319b
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C92 H72 B2 F48.75 N12 Re2'
_chemical_formula_weight         2665.79
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_author_name               'Paula M. B. Piccoli'
_audit_creation_date             2005-03-01T17:00
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-03-01T17:00  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                87.617(14)
_cell_angle_beta                 88.199(13)
_cell_angle_gamma                76.658(13)
_cell_formula_units_Z            2
_cell_length_a                   13.0360(20)
_cell_length_b                   14.6130(30)
_cell_length_c                   25.751(4)
_cell_volume                     4767.7(15)
_computing_structure_refinement  GSAS
_pd_block_id
2005-03-01T17:00|RE2_phase1|Paula_M._B._Piccoli||
_pd_phase_name                   '[Re2(hpp)4F](barf)2'
_refine_ls_goodness_of_fit_all   1.18
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            ic062319bsi20061205_022636.cif
_cod_data_source_block           RE2_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (1563
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (906 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4767.71094
_cod_database_code               4307831