Bis{1-[(1<i>H</i>-benzotriazol-1-yl)methyl]-2-methyl-1<i>H</i>-imidazole-κ<i>N</i>^3^}dichloridocobalt(II)
Yang, Haiyan; Li, Yinghua; Zhao, Yaomin; Li, Wenzhuo; He, Fang; Acta Crystallographica Section E 68 (2012) m948–; doi:10.1107/S1600536812026712

data_2235658
_publ_section_title
;
 Bis{1-[(1<i>H</i>-benzotriazol-1-yl)methyl]-2-methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^}dichloridocobalt(II)
;
_journal_coeditor_code           VM2178
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m948
_journal_paper_doi               10.1107/S1600536812026712
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co Cl2 (C11 H11 N5)2]'
_chemical_formula_moiety         'C22 H22 Cl2 Co N10'
_chemical_formula_sum            'C22 H22 Cl2 Co N10'
_chemical_formula_weight         556.33
_chemical_name_systematic
;
Bis{1-[(1<i>H</i>-benzotriazol-1-yl)methyl]-2-methyl-1<i>H</i>-imidazole-
\k<i>N</i>^3^}dichloridocobalt(II)
;
_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                65.48(3)
_cell_angle_beta                 79.66(3)
_cell_angle_gamma                84.30(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1684(16)
_cell_length_b                   12.691(3)
_cell_length_c                   13.289(3)
_cell_measurement_reflns_used    3451
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1686
_cell_measurement_theta_min      2.5355
_cell_volume                     1232.5(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_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      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12593
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.8482
_exptl_absorpt_correction_T_min  0.8189
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2006)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.234
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0391P)^2^+0.5956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                3512
_reflns_number_total             4330
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2178.cif
_cod_data_source_block           I
_cod_database_code               2235658
_cod_database_fobs_code          2235658