Bis(μ-1<i>H</i>-benzimidazole-5,6-dicarboxylato)bis[tetraaquadicobalt(II)] pentahydrate
Lo, Yu-Lin; Wang, Wen-Chieh; Lee, Gon-Ann; Liu, Yen-Hsiang; Acta Crystallographica Section E 63 (2007) m2657–m2658; doi:10.1107/S1600536807048088

data_2216086
_publ_section_title
;
 Bis(\m-1<i>H</i>-benzimidazole-5,6-dicarboxylato)bis[tetraaquadicobalt(II)]
 pentahydrate
;
_journal_coeditor_code           PK2050
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2657
_journal_page_last               m2658
_journal_paper_doi               10.1107/S1600536807048088
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co2 (C9 H4 N2 O4)2 (H2 O)8], 5H2 O'
_chemical_formula_moiety         'C18 H24 Co2 N4 O16, 5(H2 O)'
_chemical_formula_sum            'C18 H34 Co2 N4 O21'
_chemical_formula_weight         760.35
_chemical_name_systematic
;
Bis(\m-1<i>H</i>-benzimidazole-5,6-dicarboxylato)bis[tetraaquadicobalt(II)]
pentahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.5191(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4210(2)
_cell_length_b                   9.1096(2)
_cell_length_c                   23.8185(4)
_cell_measurement_reflns_used    16539
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     2871.95(9)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniometer'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22168
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  0.9045
_exptl_absorpt_correction_T_min  0.7763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.411
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+5.0966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                4216
_reflns_number_total             5249
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2050.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216086
_cod_database_fobs_code          2216086