<i>cyclo</i>-Tetra-μ-malato-κ^16^<i>O</i>,<i>O</i>',<i>O</i>'':<i>O</i>'''-tetrakis[bis(1<i>H</i>-benzimidazole-κ<i>N</i>^3^)cobalt(II)] eicosahydrate
Li, Jun-Hua; Nie, Jing-Jing; Su, Jian-Rong; Xu, Duan-Jun; Acta Crystallographica Section E 64 (2008) m538–m539; doi:10.1107/S1600536808006715

data_2217979
_publ_section_title
;<i>cyclo</i>-Tetra-\m-malato-\k^16^<i>O</i>,<i>O</i>',<i>O</i>'':<i>O</i>'''-tetrakis[bis(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)cobalt(II)]
 eicosahydrate
;
_journal_coeditor_code           NG2434
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m538
_journal_page_last               m539
_journal_paper_doi               10.1107/S1600536808006715
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co4 (C4 H4 O5)4 (C7 H6 N2)8], 20H2 O'
_chemical_formula_moiety         'C72 H64 Co4 N16 O20, 20(H2 O)'
_chemical_formula_sum            'C72 H104 Co4 N16 O40'
_chemical_formula_weight         2069.43
_chemical_name_systematic
;<i>cyclo</i>-Tetra-\m-malato-\k^16^O,O',O'':O'''-tetrakis[bis(1H-benzimidazole-
kN^3^)cobalt(II)]
 pentahydrate
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.230(2)
_cell_length_b                   20.230
_cell_length_c                   11.6203(12)
_cell_measurement_reflns_used    8672
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      2.0
_cell_volume                     4755.6(7)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29983
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.42
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.306
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0761P)^2^+7.4753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                3191
_reflns_number_total             4053
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2434.cif
_cod_data_source_block           I
_cod_original_cell_volume        4755.6(8)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               2217979
_cod_database_fobs_code          2217979