LMucko/crystallography-open-database huggingface dataset:
Structural and Spectroscopic Characterization of First-Row Transition Metal(II) Substituted Blue Copper Model Complexes with Hydrotris(pyrazolyl)borate+
Matsunaga, Yuki; Fujisawa, Kiyoshi; Ibi, Naoko; Miyashita, Yoshitaro; Okamoto, Ken-ichi; Inorganic Chemistry 44 (2005) 325–335; doi:10.1021/ic049814x

data_4301052
_publ_section_title
;
 Structural and Spectroscopic Characterization of First-Row
 Transition Metal(II) Substituted Blue Copper Model Complexes
 with Hydrotris(pyrazolyl)borate+
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              325
_journal_page_last               335
_journal_paper_doi               10.1021/ic049814x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C36.75 H54.50 B Cl0.50 Co F5 N6 S '
_chemical_formula_sum            'C36.75 H54.5 B Cl0.5 Co F5 N6 S'
_chemical_formula_weight         794.90
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                80.852(8)
_cell_angle_beta                 79.621(9)
_cell_angle_gamma                79.401(10)
_cell_formula_units_Z            4
_cell_length_a                   9.378(3)
_cell_length_b                   16.873(6)
_cell_length_c                   27.892(10)
_cell_measurement_temperature    184.1
_cell_volume                     4231.0(25)
_exptl_crystal_density_diffrn    1.248
_cod_duplicate_entry             4308439
_cod_original_formula_sum        'C36.75 H54.50 B Cl0.50 Co F5 N6 S '
_cod_database_code               4301052
Structural and Spectroscopic Characterization of First-Row Transition Metal(II) Substituted Blue Copper Model Complexes with Hydrotris(pyrazolyl)borate+
Matsunaga, Yuki; Fujisawa, Kiyoshi; Ibi, Naoko; Miyashita, Yoshitaro; Okamoto, Ken-ichi; Inorganic Chemistry 44 (2005) 325–335; doi:10.1021/ic049814x

data_4301053
_publ_section_title
;
 Structural and Spectroscopic Characterization of First-Row
 Transition Metal(II) Substituted Blue Copper Model Complexes
 with Hydrotris(pyrazolyl)borate+
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              325
_journal_page_last               335
_journal_paper_doi               10.1021/ic049814x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C36.75 H54.50 B Cl0.50 F5 N6 Ni S '
_chemical_formula_sum            'C36.75 H54.5 B Cl0.5 F5 N6 Ni S'
_chemical_formula_weight         794.66
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                79.623(8)
_cell_angle_beta                 80.841(9)
_cell_angle_gamma                68.873(7)
_cell_formula_units_Z            4
_cell_length_a                   9.417(2)
_cell_length_b                   17.684(5)
_cell_length_c                   27.748(8)
_cell_measurement_temperature    184.1
_cell_volume                     4217.3(19)
_exptl_crystal_density_diffrn    1.251
_cod_duplicate_entry             4308440
_cod_original_formula_sum        'C36.75 H54.50 B Cl0.50 F5 N6 Ni S '
_cod_database_code               4301053
Structural and Spectroscopic Characterization of First-Row Transition Metal(II) Substituted Blue Copper Model Complexes with Hydrotris(pyrazolyl)borate+
Matsunaga, Yuki; Fujisawa, Kiyoshi; Ibi, Naoko; Miyashita, Yoshitaro; Okamoto, Ken-ichi; Inorganic Chemistry 44 (2005) 325–335; doi:10.1021/ic049814x

data_4301054
_publ_section_title
;
 Structural and Spectroscopic Characterization of First-Row
 Transition Metal(II) Substituted Blue Copper Model Complexes
 with Hydrotris(pyrazolyl)borate+
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              325
_journal_page_last               335
_journal_paper_doi               10.1021/ic049814x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C33 H46 B F5 N6 S Zn '
_chemical_formula_sum            'C33 H46 B F5 N6 S Zn'
_chemical_formula_weight         730.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.020(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.983(10)
_cell_length_b                   16.105(11)
_cell_length_c                   18.54(1)
_cell_measurement_temperature    212.1
_cell_volume                     3814.3(47)
_exptl_crystal_density_diffrn    1.271
_cod_duplicate_entry             4308436
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C33 H46 B F5 N6 S Zn '
_cod_database_code               4301054
Anaerobic Photocleavage of DNA in Red Light by Dicopper(II) Complexes of 3,3'-Dithiodipropionic Acid
Debojyoti Lahiri; Tuhin Bhowmick; Biswarup Pathak; Oottikkal Shameema; Ashis K. Patra; Suryanarayanarao Ramakumar; Akhil R. Chakravarty; Inorganic Chemistry 48 (2009) 339–349; doi:10.1021/ic800806j

data_4301069
_publ_section_title
;
Anaerobic Photocleavage of DNA in Red Light by Dicopper(II) Complexes of
3,3'-Dithiodipropionic Acid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              339
_journal_page_last               349
_journal_paper_doi               10.1021/ic800806j
_journal_volume                  48
_journal_year                    2009
_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                69.032(6)
_cell_angle_beta                 82.108(6)
_cell_angle_gamma                72.608(5)
_cell_length_a                   10.007(3)
_cell_length_b                   10.415(3)
_cell_length_c                   10.684(3)
_cell_volume                     991.7(5)
_cod_data_source_file            ic800806j_si_004.cif
_cod_data_source_block           arc1
_cod_original_cell_volume        991.669
_cod_database_code               4301069
A Tetranuclear CuII-Based 2D Aggregate with an Unprecedented Tetradentate μ4-N1,N3,N7,N9-Adeninate Nucleobase
En-Cui Yang; Hong-Kun Zhao; Yan Feng; Xiao-Jun Zhao; Inorganic Chemistry 48 (2009) 3511–3513; doi:10.1021/ic900113e

data_4302031
_publ_section_title
;
A Tetranuclear CuII-Based 2D Aggregate with an Unprecedented Tetradentate
\m4-N1,N3,N7,N9-Adeninate Nucleobase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3511
_journal_page_last               3513
_journal_paper_doi               10.1021/ic900113e
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C14 H25 Cl3 Cu2 N8 O3'
_chemical_formula_weight         586.850
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             09-02-21
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             09-02-21
_cell_angle_alpha                90.000
_cell_angle_beta                 108.437(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   13.228(2)
_cell_length_b                   13.360(2)
_cell_length_c                   13.967(2)
_cell_volume                     2341.6(6)
_refine_ls_R_factor_all          0.083
_cod_data_source_file            ic900113e_si_002.cif
_cod_data_source_block           090211b
_cod_original_cell_volume        2341.6(7)
_cod_original_sg_symbol_Hall     -P_2yn
_cod_database_code               4302031
Structural and Physical Properties of the 6M BaIrO3: A New Metallic Iridate Synthesized under High Pressure
Jinggeng Zhao; Liuxiang Yang; Yong Yu; Fengying Li; Richeng Yu; Changqing Jin; Inorganic Chemistry 48 (2009) 4290–4294; doi:10.1021/ic801707m

data_4302108
_publ_section_title
;
Structural and Physical Properties of the 6M BaIrO3: A New Metallic Iridate
Synthesized under High Pressure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4290
_journal_page_last               4294
_journal_paper_doi               10.1021/ic801707m
_journal_volume                  48
_journal_year                    2009
_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                90.0
_cell_angle_beta                 91.340(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            12
_cell_length_a                   5.7459(1)
_cell_length_b                   9.9289(2)
_cell_length_c                   14.3433(2)
_cell_volume                     818.07(2)
_pd_phase_name                   6H-BaIrO3
_cod_data_source_file            ic801707m_si_001.cif
_cod_data_source_block           LaOFeAs
_cod_original_cell_volume        818.07(3)
_cod_database_code               4302108
Magnetic Exchange Coupling in Actinide-Containing Molecules
Jeffrey D. Rinehart; T. David Harris; Stosh A. Kozimor; Bart M. Bartlett; Jeffrey R. Long; Inorganic Chemistry 48 (2009) 3382–3395; doi:10.1021/ic801303w

data_4302161
_publ_section_title
;
Magnetic Exchange Coupling in Actinide-Containing Molecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3382
_journal_page_last               3395
_journal_paper_doi               10.1021/ic801303w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C20 H16 Br12 N8 O2 U'
_chemical_formula_sum            'C20 H16 Br12 N8 O2 U'
_chemical_formula_weight         1597.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.771(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.248(8)
_cell_length_b                   13.237(6)
_cell_length_c                   19.399(9)
_cell_measurement_reflns_used    3972
_cell_measurement_temperature    134
_cell_measurement_theta_max      21.132
_cell_measurement_theta_min      3.422
_cell_volume                     4462(3)
_diffrn_ambient_temperature      134
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    14.411
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.526587
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            green-yellow
_exptl_crystal_density_diffrn    2.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_cod_data_source_file            ic801303w_si_001_2.cif
_cod_data_source_block           tdh63
_cod_original_cell_volume        4462(4)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4302161
Amine, Amido, and Imido Complexes of Tantalum Supported by a Pyridine-Linked Bis(phenolate) Pincer Ligand: Ta‒N π-Bonding Influences Pincer Ligand Geometry
Tonks, Ian A.; Henling, Larry M.; Day, Michael W.; Bercaw, John E.; Inorganic Chemistry 48 (2009) 5096–5105; doi:10.1021/ic802234x

data_4302275
_publ_section_title
;
 Amine, Amido, and Imido Complexes of Tantalum Supported by a Pyridine-Linked
 Bis(phenolate) Pincer Ligand: Ta--N \p-Bonding Influences Pincer Ligand
 Geometry
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5096
_journal_page_last               5105
_journal_paper_doi               10.1021/ic802234x
_journal_volume                  48
_journal_year                    2009
_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                95.871(11)
_cell_angle_beta                 107.280(10)
_cell_angle_gamma                115.467(8)
_cell_length_a                   15.741(3)
_cell_length_b                   18.296(3)
_cell_length_c                   19.628(3)
_cell_volume                     4696.5(15)
_cod_data_source_file            ic802234x_si_002_6.cif
_cod_data_source_block           complex5
_cod_original_cell_volume        4696.38
_cod_database_code               4302275
Zn5Sb4In2-δ- a Ternary Derivative of Thermoelectric Zinc Antimonides
Yang Wu; Sven Lidin; Thomas L. Groy; Nathan Newman; Ulrich Häussermann; Inorganic Chemistry 48 (2009) 5996–6003; doi:10.1021/ic900302a

data_4302480
_publ_contact_author
;
 Ulrich H\"aussermann 
 Department of Chemistry
 Arizona State University
 Tempe, Az, 85287-1604
 USA
;
_publ_contact_author_email       ulrich.haussermann@asu.edu
_publ_contact_author_fax         1-480-727-0780
_publ_contact_author_phone       1-480-965-2747
_publ_section_title
;
Zn5Sb4In2-\d- a Ternary Derivative of Thermoelectric Zinc Antimonides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5996
_journal_page_last               6003
_journal_paper_doi               10.1021/ic900302a
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'In2 Sb6 Zn9'
_chemical_formula_weight         1548.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.1416
_cell_length_b                   17.1463
_cell_length_c                   25.7194
_cell_volume                     3149.392
_computing_publication_material
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    26.347
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    6.5298
_exptl_crystal_F_000             5391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.90
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_number_parameters     138
_refine_ls_number_reflns         7183
_refine_ls_R_factor_all          0.2067
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.0306
_refine_ls_shift/su_mean         0.0076
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                1809
_reflns_number_total             7183
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic900302a_si_002_3.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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_Hall     'P 2xab;2ybc;2zac'
_cod_database_code               4302480
Shape Evolution of New-Phased Lepidocrocite VOOH from Single-Shelled to Double-Shelled Hollow Nanospheres on the Basis of Programmed Reaction-Temperature Strategy
Changzheng Wu; Xiaodong Zhang; Bo Ning; Jinlong Yang; Yi Xie; Inorganic Chemistry 48 (2009) 6044–6054; doi:10.1021/ic900416v

data_4302503
_publ_section_title
;
Shape Evolution of New-Phased Lepidocrocite VOOH from Single-Shelled to
Double-Shelled Hollow Nanospheres on the Basis of Programmed
Reaction-Temperature Strategy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6044
_journal_page_last               6054
_journal_paper_doi               10.1021/ic900416v
_journal_volume                  48
_journal_year                    2009
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2008-12-04
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_length_a                   3.0720
_cell_length_b                   12.5160
_cell_length_c                   3.8730
_cell_volume                     148.914
_cod_data_source_file            ic900416v_si_002.cif
_cod_data_source_block           VOOH
_cod_database_code               4302503
Structural and Dynamic Properties of BaInGeH: A Rare Solid-State Indium Hydride
Michael J. Evans; Verina F. Kranak; Francisco J. Garcia-Garcia; Gregory P. Holland; Luke L. Daemen; Thomas Proffen; Myeong H. Lee; Otto F. Sankey; Ulrich Häussermann; Inorganic Chemistry 48 (2009) 5602–5604; doi:10.1021/ic9005423

data_4302555
_publ_section_title
;
Structural and Dynamic Properties of BaInGeH: A Rare Solid-State Indium
Hydride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5602
_journal_page_last               5604
_journal_paper_doi               10.1021/ic9005423
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'Ba D Ge In'
_chemical_formula_weight         326.75
_chemical_name_systematic        ' ?'
_space_group_IT_number           156
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2"'
_symmetry_space_group_name_H-M   'P 3 m 1'
_audit_author_name               'Michael Evans'
_audit_creation_date             2008-10-03T12:43
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-10-03T12:43  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   4.53544(18)
_cell_length_b                   4.53544
_cell_length_c                   5.27947(22)
_cell_measurement_temperature    300
_cell_volume                     94.050(5)
_computing_structure_refinement  GSAS
_pd_block_id                     2008-10-03T12:43|BAINGED_phase1|Michael_Evans||
_pd_phase_name                   BaInGeD
_pd_proc_ls_prof_R_factor        0.0157
_pd_proc_ls_prof_wR_factor       0.0230
_refine_ls_goodness_of_fit_all   1.56
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.40
_refine_ls_shift/su_mean         0.04
_cod_data_source_file            ic9005423_si_002_1.cif
_cod_data_source_block           BAINGED_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (80
times).

'_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 (486 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        94.050(7)
_cod_original_formula_sum        'Ba D1.00 Ge1.00 In1.00'
_cod_database_code               4302555
Structural and Dynamic Properties of BaInGeH: A Rare Solid-State Indium Hydride
Michael J. Evans; Verina F. Kranak; Francisco J. Garcia-Garcia; Gregory P. Holland; Luke L. Daemen; Thomas Proffen; Myeong H. Lee; Otto F. Sankey; Ulrich Häussermann; Inorganic Chemistry 48 (2009) 5602–5604; doi:10.1021/ic9005423

data_4302556
_publ_section_title
;
Structural and Dynamic Properties of BaInGeH: A Rare Solid-State Indium
Hydride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5602
_journal_page_last               5604
_journal_paper_doi               10.1021/ic9005423
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'Ba Ge In'
_chemical_formula_weight         324.74
_chemical_name_systematic        ' ?'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_author_name               'Michael Evans'
_audit_creation_date             2008-10-03T12:43
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-10-03T12:43  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   4.56846(28)
_cell_length_b                   4.56846
_cell_length_c                   5.1673(12)
_cell_measurement_temperature    300
_cell_volume                     93.40(2)
_pd_block_id                     2008-10-03T12:43|BAINGED_phase2|Michael_Evans||
_pd_phase_name                   BaInGe
_cod_data_source_file            ic9005423_si_002_2.cif
_cod_data_source_block           BAINGED_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (48
times).

'_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 (255 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        93.397(22)
_cod_original_formula_sum        'Ba Ge1.00 In1.00'
_cod_database_code               4302556