Bis[2-(2-aminoethyl)-1<i>H</i>-benzimidazole-κ^2^<i>N</i>^2^,<i>N</i>^3^](nitrato-κ^2^<i>O</i>,<i>O</i>')cobalt(II) chloride trihydrate
Zhao, Jing; Zhang, Heng; Zhu, Guoyi; Acta Crystallographica Section E 68 (2012) m711–m712; doi:10.1107/S1600536812018612

data_2235080
_publ_section_title
;
 Bis[2-(2-aminoethyl)-1<i>H</i>-benzimidazole-\k^2^<i>N</i>^2^,<i>N</i>^3^](nitrato-\k^2^<i>O</i>,<i>O</i>')cobalt(II)
 chloride trihydrate
;
_journal_coeditor_code           HY2542
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m711
_journal_page_last               m712
_journal_paper_doi               10.1107/S1600536812018612
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (N O3) (C9 H11 N3)2 ] Cl, 3H2 O'
_chemical_formula_moiety         'C18 H22 Co N7 O3 +, Cl -, 3(H2 O)'
_chemical_formula_sum            'C18 H28 Cl Co N7 O6'
_chemical_formula_weight         532.85
_chemical_name_systematic
;
Bis[2-(2-aminoethyl)-1<i>H</i>-benzimidazole-
\k^2^<i>N</i>^2^,<i>N</i>^3^](nitrato-\k^2^<i>O</i>,<i>O</i>')cobalt(II)
chloride trihydrate
;
_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                76.238(7)
_cell_angle_beta                 89.203(7)
_cell_angle_gamma                67.867(5)
_cell_formula_units_Z            2
_cell_length_a                   7.408(2)
_cell_length_b                   9.808(3)
_cell_length_c                   17.280(6)
_cell_measurement_reflns_used    1285
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.68
_cell_measurement_theta_min      2.91
_cell_volume                     1125.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5677
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.7937
_exptl_absorpt_correction_T_min  0.7804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.862
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3936
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0713P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                2895
_reflns_number_total             3936
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2542.cif
_cod_data_source_block           I
_cod_database_code               2235080
_cod_database_fobs_code          2235080