Dibromido(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) acetonitrile monosolvate
Shirvan, Sadif A.; Aghajeri, Manouchehr; Haydari Dezfuli, Sara; Khazali, Fereydoon; Borsalani, Ali; Acta Crystallographica Section E 68 (2012) m1407–; doi:10.1107/S160053681204367X

data_2236358
_publ_section_title
;
 Dibromido(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
 acetonitrile monosolvate
;
_journal_coeditor_code           HY2596
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1407
_journal_paper_doi               10.1107/S160053681204367X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co Br2 (C14 H12 N2)], C2 H3 N'
_chemical_formula_moiety         'C14 H12 Br2 Co N2, C2 H3 N'
_chemical_formula_sum            'C16 H15 Br2 Co N3'
_chemical_formula_weight         468.04
_chemical_name_systematic
;
Dibromido(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
acetonitrile monosolvate
;
_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'
_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                 101.128(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6380(5)
_cell_length_b                   12.7943(6)
_cell_length_c                   17.9545(11)
_cell_measurement_reflns_used    8417
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.97
_cell_volume                     1721.58(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1010
_diffrn_reflns_av_sigmaI/netI    0.1022
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8417
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    5.637
_exptl_absorpt_correction_T_max  0.4587
_exptl_absorpt_correction_T_min  0.2587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.025
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1187P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1944
_reflns_number_gt                2345
_reflns_number_total             3366
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2596.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H15 Br2 Co1 N3'
_cod_database_code               2236358
_cod_database_fobs_code          2236358