Complexation du 2-[(5-méthylpyrazol-3-yl)méthyl]benzimidazole par le chlorure du cobalt
Sbai, F.; Regragui, R.; Essassi, E., M.; Kenz, A.; Pierrot, M.; Acta Crystallographica Section E 59 (2003) m571–m573; doi:10.1107/S1600536803014028

data_2202606
_publ_section_title
;
 Complexation du 2-[(5-m\'ethylpyrazol-3-yl)m\'ethyl]benzimidazole par
 le chlorure du cobalt
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m571
_journal_page_last               m573
_journal_paper_doi               10.1107/S1600536803014028
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Co (C12 H12 N4)2 (H2 O)2] Cl2, 2H2 O, C3 H6 O'
_chemical_formula_moiety         'C24 H28 Co N8 O2 2+, 2Cl 1-, 2H2 O, C3 H6 O'
_chemical_formula_sum            'C27 H38 Cl2 Co N8 O5'
_chemical_formula_weight         684.5
_chemical_name_systematic
;
diaquabis{2-[(5-methylpyrazol-3-yl)methyl]benzimidazole}cobalt(II) dichloride
dihydrate acetone solvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0
_cell_angle_beta                 96.182(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.3576(2)
_cell_length_b                   19.1210(3)
_cell_length_c                   13.9169(2)
_cell_measurement_reflns_used    45369
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2
_cell_volume                     3269.30(9)
_computing_data_collection       'KappaCCD Software (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f 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  0.037
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45369
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6413
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0375P)^2^+2.0272P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                5689
_reflns_number_total             6413
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6080.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C27 H38 Cl2 Co1 N8 O5'
_cod_database_code               2202606
_cod_database_fobs_code          2202606