Diaquabis(3-hydroxybenzoato-κ<i>O</i>)bis(5-nitro-1<i>H</i>-benzimidazole-κ<i>N</i>^3^)cobalt(II) bis(5-nitro-1<i>H</i>-benzimidazole) dihydrate
Bing-Yu Zhang; Jia-Geng Liu; Duan-Jun Xu; Acta Crystallographica Section E 62 (2006) m1384–m1386; doi:10.1107/S1600536806018575

data_2209195
_publ_section_title
;Diaquabis(3-hydroxybenzoato-\k<i>O</i>)bis(5-nitro-1<i>H</i>-benzimidazole-\k<i>N</i>^3^)cobalt(II)
 bis(5-nitro-1<i>H</i>-benzimidazole) dihydrate
;
_journal_coeditor_code           HB2060
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1384
_journal_page_last               m1386
_journal_paper_doi               10.1107/S1600536806018575
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Co (C7 H5 O3)2 (C7 H5 N3 O2)2 (H2 O)2], 2C7 H5 N3 O2, 2H2 O'
_chemical_formula_moiety         'C28 H24 Co N6 O12, 2C7 H5 N3 O2, 2H2 O'
_chemical_formula_sum            'C42 H38 Co N12 O18'
_chemical_formula_weight         1057.77
_chemical_name_systematic
;Diaquabis(3-hydroxybenzoato-\kO)bis(5-nitro-1H-benzimidazole-\kN^3^)cobalt(II)
bis(5-nitro-1H-benzimidazole)
 dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 106.790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.536(8)
_cell_length_b                   9.547(3)
_cell_length_c                   18.026(4)
_cell_measurement_reflns_used    18688
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      3.1
_cell_volume                     4372(2)
_computing_cell_refinement       PROCESS-AUTO
_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, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20853
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.037
_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^)+(0.0541P)^2^+1.4439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.095
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                3990
_reflns_number_total             5000
_reflns_threshold_expression     I>2\s(I))
_cod_data_source_file            hb2060.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      'C 2/c'
_cod_database_code               2209195
_cod_database_fobs_code          2209195