Dichloridobis(3,5-dimethyl-1<i>H</i>-pyrazol-4-amine-κ<i>N</i>^2^)cobalt(II)
Cai, Xing-Wei; Zhao, Yu-Yuan; Han, Guang-Fan; Acta Crystallographica Section E 64 (2008) m1012–; doi:10.1107/S1600536808020461

data_2219156
_publ_section_title
Dichloridobis(3,5-dimethyl-1<i>H</i>-pyrazol-4-amine-\k<i>N</i>^2^)cobalt(II)
_journal_coeditor_code           RZ2230
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1012
_journal_paper_doi               10.1107/S1600536808020461
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co Cl2 (C5 H9 N3)2]'
_chemical_formula_moiety         'C10 H18 Cl2 Co N6'
_chemical_formula_sum            'C10 H18 Cl2 Co N6'
_chemical_formula_weight         352.13
_chemical_name_systematic
;
Dichloridobis(3,5-dimethyl-1<i>H</i>-pyrazol-4-amine-\kN^2^)cobalt(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                94.807(13)
_cell_angle_beta                 106.105(4)
_cell_angle_gamma                107.814(12)
_cell_formula_units_Z            2
_cell_length_a                   9.182(3)
_cell_length_b                   9.191(4)
_cell_length_c                   10.085(3)
_cell_measurement_reflns_used    2030
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4621
_cell_measurement_theta_min      2.6944
_cell_volume                     765.1(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7916
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.77
_diffrn_standards_number         3456
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.0400
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0471P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                2579
_reflns_number_total             3456
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2230.cif
_cod_data_source_block           I
_cod_database_code               2219156
_cod_database_fobs_code          2219156