Dichlorido(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II)
Akbarzadeh Torbati, Niloufar; Rezvani, Ali Reza; Safari, Nasser; Amani, Vahid; Khavasi, Hamid Reza; Acta Crystallographica Section E 66 (2010) m1236–; doi:10.1107/S1600536810035531

data_2227632
_publ_section_title
;
 Dichlorido(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
;
_journal_coeditor_code           HY2350
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1236
_journal_paper_doi               10.1107/S1600536810035531
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co Cl2 (C14 H12 N2)]'
_chemical_formula_moiety         'C14 H12 Cl2 Co1 N2'
_chemical_formula_sum            'C14 H12 Cl2 Co N2'
_chemical_formula_weight         338.09
_chemical_name_systematic
;
Dichlorido(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2434(12)
_cell_length_b                   7.4410(10)
_cell_length_c                   17.690(3)
_cell_measurement_reflns_used    1670
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      2.15
_cell_volume                     1480.0(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'rotation method'
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9742
_diffrn_reflns_theta_full        29.29
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.547
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0692P)^2^+0.4334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                1871
_reflns_number_total             2124
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2350.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C14 H12 Cl2 Co1 N2'
_cod_database_code               2227632
_cod_database_fobs_code          2227632