Dichlorido(2-chloro-9-mesityl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) dichloromethane hemisolvate
Yang, Yue; Yang, Peiju; Zhang, Cui; Wu, Biao; Acta Crystallographica Section E 64 (2008) m623–; doi:10.1107/S1600536808007320

data_2218094
_publ_section_title
;Dichlorido(2-chloro-9-mesityl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
 dichloromethane hemisolvate
;
_journal_coeditor_code           DN2321
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m623
_journal_paper_doi               10.1107/S1600536808007320
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co Cl2 (C21 H17 Cl N2)], 0.5C H2 Cl2'
_chemical_formula_moiety         'C21 H17 Cl3 Co N2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C21.5 H18 Cl4 Co N2'
_chemical_formula_weight         505.11
_chemical_name_systematic
;
Dichlorido(2-chloro-9-mesityl-1,10-phenanthroline-\k^2^N,N')cobalt(II)
dichloromethane hemisolvate
;
_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                79.9640(10)
_cell_angle_beta                 78.0940(10)
_cell_angle_gamma                74.5150(10)
_cell_formula_units_Z            4
_cell_length_a                   9.8830(3)
_cell_length_b                   15.3591(5)
_cell_length_c                   15.6544(5)
_cell_measurement_reflns_used    2211
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.61
_cell_measurement_theta_min      2.35
_cell_volume                     2222.75(12)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEXII'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13275
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.692
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         9215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0717P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                5134
_reflns_number_total             9215
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2321.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C21.5 H18 Cl4 Co1 N2'
_cod_database_code               2218094
_cod_database_fobs_code          2218094