Clemizoledichlorocobalt(II)
Parvez, Masood; Braitenbach, Kristin; Acta Crystallographica Section C 56 (2000) 919–920; doi:10.1107/S0108270100005710

data_2011206
_publ_section_title
;
 Clemizoledichlorocobalt(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              919
_journal_page_last               920
_journal_paper_doi               10.1107/S0108270100005710
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Co Cl2 (C19 H20 Cl1 N3)]'
_chemical_formula_moiety         'C19 H20 Cl3 Co N3'
_chemical_formula_sum            'C19 H20 Cl3 Co N3'
_chemical_formula_weight         455.66
_chemical_name_common            clemizoledichlorocobalt(II)
_chemical_name_systematic
;
Dichloro[1-(p-chlorophenylmethyl)-2-(1-pyrrolidinylmethyl)benzimidazole-
N,N'']Cobalt(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.77(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.647(6)
_cell_length_b                   12.675(6)
_cell_length_c                   16.359(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      10.0
_cell_volume                     1996.0(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      170(2)
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .097
_diffrn_reflns_av_sigmaI/netI    .171
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3754
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.27
_exptl_absorpt_correction_T_max  .82
_exptl_absorpt_correction_T_min  .63
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan (3 reflections; North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             932
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .16
_refine_diff_density_max         .40
_refine_diff_density_min         -.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3533
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      .981
_refine_ls_R_factor_all          .188
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0384P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .136
_reflns_number_gt                1425
_reflns_number_total             3533
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1273.cif
_cod_data_source_block           I
_cod_original_cell_volume        1996(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011206
_cod_database_fobs_code          2011206