LMucko/crystallography-open-database huggingface dataset:
Selective Binding of O2 over N2 in a Redox-Active Metal-Organic Framework with Open Iron(II) Coordination Sites
Eric D. Bloch; Leslie J. Murray; Wendy L. Queen; Sachin Chavan; Sergey N. Maximoff; Julian P. Bigi; Rajamani Krishna; Vanessa K. Peterson; Fernande Grandjean; Gary J. Long; Berend Smit; Silvia Bordiga; Craig M. Brown; Jeffrey R. Long; Journal of the American Chemical Society 133 (2011) 14814–14822; doi:10.1021/ja205976v

data_4106777
_publ_section_title
;
 Selective Binding of O2 over N2 in a Redox-Active Metal-Organic Framework
 with Open Iron(II) Coordination Sites
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14814
_journal_page_last               14822
_journal_paper_doi               10.1021/ja205976v
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C4 H Fe O3.92'
_chemical_formula_weight         167.66
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_date             2011-01-13T15:57
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-01-13T15:57  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            18
_cell_length_a                   26.0087(13)
_cell_length_b                   26.0087
_cell_length_c                   6.8131(7)
_cell_volume                     3991.3(5)
_computing_structure_refinement  GSAS
_pd_block_id                     2011-01-13T15:57|OXIDIZED_phase1|||
_pd_phase_name
'from /data/people/craigy/MgMOF/BT1/1108/MOF74.xtl'
_refine_ls_goodness_of_fit_all   1.01
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_restraints     2
_refine_ls_shift/su_max          0.49
_refine_ls_shift/su_mean         0.20
_cod_data_source_file            ja205976v_si_005.cif
_cod_data_source_block           OXIDIZED_publ
_cod_original_cell_volume        3991.3(4)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4106777
Selective Binding of O2 over N2 in a Redox-Active Metal-Organic Framework with Open Iron(II) Coordination Sites
Eric D. Bloch; Leslie J. Murray; Wendy L. Queen; Sachin Chavan; Sergey N. Maximoff; Julian P. Bigi; Rajamani Krishna; Vanessa K. Peterson; Fernande Grandjean; Gary J. Long; Berend Smit; Silvia Bordiga; Craig M. Brown; Jeffrey R. Long; Journal of the American Chemical Society 133 (2011) 14814–14822; doi:10.1021/ja205976v

data_4106778
_publ_section_title
;
 Selective Binding of O2 over N2 in a Redox-Active Metal-Organic Framework
 with Open Iron(II) Coordination Sites
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14814
_journal_page_last               14822
_journal_paper_doi               10.1021/ja205976v
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C4 H Fe O3'
_chemical_formula_weight         152.90
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_date             2011-01-13T16:38
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-01-13T16:38  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            18
_cell_length_a                   26.1627(21)
_cell_length_b                   26.1627
_cell_length_c                   6.8422(7)
_cell_volume                     4055.9(5)
_computing_structure_refinement  GSAS
_pd_block_id                     2011-01-13T16:38|FE-B_phase1|||
_pd_phase_name
'from /data/people/craigy/MgMOF/BT1/1108/MOF74.xtl'
_refine_ls_goodness_of_fit_all   1.02
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.17
_refine_ls_shift/su_mean         0.05
_cod_data_source_file            ja205976v_si_006.cif
_cod_data_source_block           FE-B_publ
_cod_original_cell_volume        4056.0(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4106778
Two New Cluster Ions, Ga[GaH3]45- with a Neopentane Structure in Rb8Ga5H15 and [GaH2]nn- with a Polyethylene Structure in Rbn(GaH2)n, Represent a New Class of Compounds with Direct Ga-Ga Bonds Mimicking Common Hydrocarbons
Henrik Fahlquist; Dag Noréus; Samantha Callear; William I. F. David; Björn C. Hauback; Journal of the American Chemical Society 133 (2011) 14574–14577; doi:10.1021/ja2067687

data_4106784
_publ_section_title
;
 Two New Cluster Ions, Ga[GaH3]45- with a Neopentane Structure in
 Rb8Ga5H15 and [GaH2]nn- with a Polyethylene Structure in Rbn(GaH2)n,
 Represent a New Class of Compounds with Direct Ga-Ga Bonds Mimicking
 Common Hydrocarbons
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14574
_journal_page_last               14577
_journal_paper_doi               10.1021/ja2067687
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'D15 Ga5 Rb8'
_chemical_formula_weight         1062.55
_space_group_IT_number           203
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_audit_author_name               version_1
_audit_creation_date             2011-03-14T15:14
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-03-14T15:14  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                   16.76313(9)
_cell_length_b                   16.76313
_cell_length_c                   16.76313
_cell_measurement_temperature    298
_cell_volume                     4710.48(3)
_computing_structure_refinement  GSAS
_pd_block_id
2011-03-14T15:14|NEUTRON_FD3_2_phase1|version_1||
_pd_phase_name                   rb8ga5dx
_pd_prep_temperature             298
_pd_proc_ls_prof_R_factor        0.0219
_pd_proc_ls_prof_wR_factor       0.0234
_refine_ls_goodness_of_fit_all   2.78
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          3.13
_refine_ls_shift/su_mean         0.11
_cod_data_source_file            ja2067687_si_002_1.cif
_cod_data_source_block           NEUTRON_FD3_2_phase_1
_cod_original_cell_volume        4710.48(8)
_cod_original_sg_symbol_H-M      'F d -3'
_cod_database_code               4106784
_cod_database_fobs_code          4106784
Two New Cluster Ions, Ga[GaH3]45- with a Neopentane Structure in Rb8Ga5H15 and [GaH2]nn- with a Polyethylene Structure in Rbn(GaH2)n, Represent a New Class of Compounds with Direct Ga-Ga Bonds Mimicking Common Hydrocarbons
Henrik Fahlquist; Dag Noréus; Samantha Callear; William I. F. David; Björn C. Hauback; Journal of the American Chemical Society 133 (2011) 14574–14577; doi:10.1021/ja2067687

data_4106785
_publ_section_title
;
 Two New Cluster Ions, Ga[GaH3]45- with a Neopentane Structure in
 Rb8Ga5H15 and [GaH2]nn- with a Polyethylene Structure in Rbn(GaH2)n,
 Represent a New Class of Compounds with Direct Ga-Ga Bonds Mimicking
 Common Hydrocarbons
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14574
_journal_page_last               14577
_journal_paper_doi               10.1021/ja2067687
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'D Rb'
_chemical_formula_weight         87.48
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_author_name               version_1
_audit_creation_date             2011-03-14T15:14
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-03-14T15:14  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            4
_cell_length_a                   6.02553(9)
_cell_length_b                   6.02553
_cell_length_c                   6.02553
_cell_measurement_temperature    298
_cell_volume                     218.769(3)
_computing_structure_refinement  GSAS
_pd_block_id
2011-03-14T15:14|NEUTRON_FD3_2_phase2|version_1||
_pd_phase_name                   RbH
_pd_prep_temperature             298
_pd_proc_ls_prof_R_factor        0.0219
_pd_proc_ls_prof_wR_factor       0.0234
_refine_ls_goodness_of_fit_all   2.78
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          3.13
_refine_ls_shift/su_mean         0.11
_cod_data_source_file            ja2067687_si_002_2.cif
_cod_data_source_block           NEUTRON_FD3_2_phase_2
_cod_original_cell_volume        218.769(10)
_cod_database_code               4106785
_cod_database_fobs_code          4106785
Two New Cluster Ions, Ga[GaH3]45- with a Neopentane Structure in Rb8Ga5H15 and [GaH2]nn- with a Polyethylene Structure in Rbn(GaH2)n, Represent a New Class of Compounds with Direct Ga-Ga Bonds Mimicking Common Hydrocarbons
Henrik Fahlquist; Dag Noréus; Samantha Callear; William I. F. David; Björn C. Hauback; Journal of the American Chemical Society 133 (2011) 14574–14577; doi:10.1021/ja2067687

data_4106786
_publ_section_title
;
 Two New Cluster Ions, Ga[GaH3]45- with a Neopentane Structure in
 Rb8Ga5H15 and [GaH2]nn- with a Polyethylene Structure in Rbn(GaH2)n,
 Represent a New Class of Compounds with Direct Ga-Ga Bonds Mimicking
 Common Hydrocarbons
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14574
_journal_page_last               14577
_journal_paper_doi               10.1021/ja2067687
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'D2 Ga Rb'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.4536(4)
_cell_length_b                   4.4838(2)
_cell_length_c                   9.5466(4)
_cell_measurement_temperature    298
_cell_volume                     319.05(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.55560
_diffrn_source                   'nuclear reactor'
_pd_meas_2theta_range_inc        0.050021
_pd_meas_2theta_range_max        129.95000
_pd_meas_2theta_range_min        10.30000
_pd_meas_number_of_points        2394
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.050021
_pd_proc_2theta_range_max        129.9889
_pd_proc_2theta_range_min        10.3389
_pd_proc_ls_prof_R_factor        3.5786
_pd_proc_ls_prof_wR_expected     3.8513
_pd_proc_ls_prof_wR_factor       4.5720
_pd_proc_wavelength              1.555600
_refine_ls_number_parameters     52
_refine_ls_number_reflns         327
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.7348
_cod_data_source_file            ja2067687_si_003.cif
_cod_data_source_block           RbGaHx
_cod_original_formula_sum        'Rb Ga D2'
_cod_database_code               4106786
_cod_database_fobs_code          4106786
_pd_proc_ls_prof_cr_factor       12.1515
_pd_proc_ls_prof_cwr_factor      11.7569
_pd_proc_ls_prof_cwr_expected    9.9036
_pd_proc_ls_prof_chi2            1.4093
_pd_proc_ls_prof_echi2           1.4134
High-Pressure Synthesis and Characterization of Perovskites with Simultaneous Ordering of Both the A- and B-Site Cations, CaCu3Ga2M2O12(M = Sb, Ta)
Byeon, Song-Ho; Lufaso, Michael W.; Parise, John B.; Woodward, Patrick M.; Hansen, Thomas; Chemistry of Materials 15 (2003) 3798–; doi:10.1021/cm034318c

data_4001636
_publ_section_title
;
 High-Pressure Synthesis and Characterization of Perovskites with
 Simultaneous Ordering of Both the A- and B-Site Cations, CaCu3Ga2M2O12(M
 = Sb, Ta)
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3798
_journal_paper_doi               10.1021/cm034318c
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum            'Ca Cu3 Ga2 O12 Sb2'
_chemical_formula_weight         805.63
_chemical_name_systematic        ' ?'
_space_group_IT_number           201
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ab 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.4480(5)
_cell_length_b                   7.448
_cell_length_c                   7.448
_cell_volume                     413.16(3)
_pd_block_id
2003-04-29T10:33|LUFASOSBEXP_COMBINED_phase1|Michael_Lufaso||
_pd_phase_name                   'Ca Cu3 Ga2 Sb2 O12'
_cod_data_source_file            cm034318csi20030503_032128.cif
_cod_data_source_block           LUFASOSBEXP_COMBINED_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 (90
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 (433 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        413.16452
_cod_original_sg_symbol_H-M      'P n -3'
_cod_original_formula_sum        'Ca Cu3 Ga2.00 O12 Sb2.00'
_cod_database_code               4001636
High-Pressure Synthesis and Characterization of Perovskites with Simultaneous Ordering of Both the A- and B-Site Cations, CaCu3Ga2M2O12(M = Sb, Ta)
Byeon, Song-Ho; Lufaso, Michael W.; Parise, John B.; Woodward, Patrick M.; Hansen, Thomas; Chemistry of Materials 15 (2003) 3798–; doi:10.1021/cm034318c

data_4001637
_publ_section_title
;
 High-Pressure Synthesis and Characterization of Perovskites with
 Simultaneous Ordering of Both the A- and B-Site Cations, CaCu3Ga2M2O12(M
 = Sb, Ta)
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3798
_journal_paper_doi               10.1021/cm034318c
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum            'Ca Cu3 Ga2.02 O12 Ta2.02'
_chemical_formula_weight         929.04
_chemical_name_systematic        ' ?'
_space_group_IT_number           201
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ab 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.46558(16)
_cell_length_b                   7.46558
_cell_length_c                   7.46558
_cell_volume                     416.093(9)
_pd_block_id
2003-04-29T10:40|LUFASOTAEXP_COMBINED_phase1|Michael_Lufaso||
_pd_phase_name                   'Ca Cu3 Ga2 Ta2 O12'
_cod_data_source_file            cm034318csi20030503_032205.cif
_cod_data_source_block           LUFASOTAEXP_COMBINED_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 (70
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 (433 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        416.09274
_cod_original_sg_symbol_H-M      'P n -3'
_cod_database_code               4001637
The Catalytic Asymmetric Fischer Indolization
Steffen Müller; Matthew J. Webber; Benjamin List; Journal of the American Chemical Society 133 (2011) 18534–18537; doi:10.1021/ja2092163

data_4107159
_publ_section_title
;
 The Catalytic Asymmetric Fischer Indolization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18534
_journal_page_last               18537
_journal_paper_doi               10.1021/ja2092163
_journal_volume                  133
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_compound_source        heptane,propanole
_chemical_formula_moiety         'C25 H22 N I'
_chemical_formula_sum            'C25 H22 I N'
_chemical_formula_weight         463.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_block_code                MST-MD-293-01
_audit_creation_date             2011-05-26
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.3325(9)
_cell_length_b                   13.9742(14)
_cell_length_c                   30.898(3)
_cell_measurement_reflns_used    9853
_cell_volume                     4029.5(7)
_cod_data_source_file            ja2092163_si_001.cif
_cod_data_source_block           7395sadabs
_cod_database_code               4107159
Iron-Based Layered Superconductor La[O1-xFx]FeAs (x = 0.05-0.12) with Tc = 26 K
Yoichi Kamihara; Takumi Watanabe; Masahiro Hirano; Hideo Hosono; Journal of the American Chemical Society 130 (2008) 3296–3297; doi:10.1021/ja800073m

data_4107570
_publ_section_title
;
 Iron-Based Layered Superconductor La[O1-xFx]FeAs (x = 0.05-0.12) with Tc
 = 26 K
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3296
_journal_page_last               3297
_journal_paper_doi               10.1021/ja800073m
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'As Fe La O'
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.03533(4)
_cell_length_b                   4.03533(4)
_cell_length_c                   8.74090(9)
_cell_volume                     142.336(2)
_pd_phase_name                   LaOFeAs
_cod_data_source_file            ja800073m-file003.cif
_cod_data_source_block           LaOFeAs
_cod_original_cell_volume        142.336(4)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4107570
Experimental and Theoretical Charge Density Study of Chemical Bonding in a Co Dimer Complex
Jacob Overgaard; Henrik F. Clausen; Jamie A. Platts; Bo B. Iversen; Journal of the American Chemical Society 130 (2008) 3834–3843; doi:10.1021/ja076152c

data_4107575
_publ_section_title
;
 Experimental and Theoretical Charge Density Study of Chemical Bonding in
 a Co Dimer Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3834
_journal_page_last               3843
_journal_paper_doi               10.1021/ja076152c
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C14 H17 Co2 O7'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.6110(10)
_cell_angle_beta                 78.185(2)
_cell_angle_gamma                82.9790(10)
_cell_formula_units_Z            4
_cell_length_a                   9.2850(3)
_cell_length_b                   10.3240(3)
_cell_length_c                   17.4010(6)
_cell_volume                     1562.66(9)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_cod_data_source_file            ja076152c-file001_1.cif
_cod_data_source_block           COCARB5_D3
_cod_original_formula_sum        'C14 H17 O7 Co2'
_cod_database_code               4107575
Experimental and Theoretical Charge Density Study of Chemical Bonding in a Co Dimer Complex
Jacob Overgaard; Henrik F. Clausen; Jamie A. Platts; Bo B. Iversen; Journal of the American Chemical Society 130 (2008) 3834–3843; doi:10.1021/ja076152c

data_4107576
_publ_section_title
;
 Experimental and Theoretical Charge Density Study of Chemical Bonding in
 a Co Dimer Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3834
_journal_page_last               3843
_journal_paper_doi               10.1021/ja076152c
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C14 H12 Co2 O7'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.477(1)
_cell_angle_beta                 78.215(2)
_cell_angle_gamma                83.078(1)
_cell_formula_units_Z            4
_cell_length_a                   9.3125(3)
_cell_length_b                   10.3768(3)
_cell_length_c                   17.4885(6)
_cell_volume                     1582.53(9)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_cod_data_source_file            ja076152c-file001_2.cif
_cod_data_source_block           COCARB_CONV
_cod_original_cell_volume        1582.54(9)
_cod_original_formula_sum        'C14 H12 O7 Co2'
_cod_database_code               4107576