<i>cyclo</i>-Tetrakis(μ-1<i>H</i>-imidazole-4,5-dicarboxylato-κ^4^<i>N</i>,<i>O</i>:<i>N</i>',<i>O</i>')tetrakis[(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')cobalt(III)] hexadecahydrate
Zhang, Xian-Fa; Gao, Shan; Huo, Li-Hua; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m2860–m2862; doi:10.1107/S1600536806040451

data_2211160
_publ_section_title
;<i>cyclo</i>-Tetrakis(\m-1<i>H</i>-imidazole-4,5-dicarboxylato-\k^4^<i>N</i>,<i>O</i>:<i>N</i>',<i>O</i>')tetrakis[(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')cobalt(III)]
 hexadecahydrate
;
_journal_coeditor_code           OB3024
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2860
_journal_page_last               m2862
_journal_paper_doi               10.1107/S1600536806040451
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co4 (C10 H8 N2)4 (C5 H N2 O4)4] (H2 O)16'
_chemical_formula_moiety         'C60 H36 Co4 N16 O16, (H2 O)16'
_chemical_formula_sum            'C60 H68 Co4 N16 O32'
_chemical_formula_weight         1761.02
_chemical_name_systematic
;
Tetrakis[(2,2'-bipyridine-N,N')-\m~2~-(1H-imidazole-
4,5-dicarboxylato-N,O: N',O')cobalt(III)] hexadecahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.066(2)
_cell_angle_beta                 72.973(2)
_cell_angle_gamma                73.1310(10)
_cell_formula_units_Z            1
_cell_length_a                   11.7238(2)
_cell_length_b                   13.53500(10)
_cell_length_c                   13.61010(10)
_cell_measurement_reflns_used    7235
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     1837.59(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID IP diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.069
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17172
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.96
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8260
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.094
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1042P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.149
_refine_ls_wR_factor_ref         0.169
_reflns_number_gt                5161
_reflns_number_total             8260
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob3024.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1837.58(4)
_cod_database_code               2211160
_cod_database_fobs_code          2211160