4-[(4'-Chloromethyl-[1,1'-biphenyl]-4-yl)methyl]bis(dimethylglyoximato-κ^2^<i>N</i>,<i>N</i>')(pyridine-κ<i>N</i>)cobalt(III)
Kumar, Sarvendra; Thapa, Suresh; Acta Crystallographica Section E 68 (2012) m160–m161; doi:10.1107/S1600536812001092

data_2233443
_publ_section_title
;
 4-[(4'-Chloromethyl-[1,1'-biphenyl]-4-yl)methyl]bis(dimethylglyoximato-\k^2^<i>N</i>,<i>N</i>')(pyridine-\k<i>N</i>)cobalt(III)
;
_journal_coeditor_code           FK2049
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m160
_journal_page_last               m161
_journal_paper_doi               10.1107/S1600536812001092
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C14 H14 Cl) (C4 H6 N2 O2)2 (C5 H5 N)]'
_chemical_formula_moiety         'C27 H31 Cl Co N5 O4'
_chemical_formula_sum            'C27 H31 Cl Co N5 O4'
_chemical_formula_weight         583.95
_chemical_name_systematic
;
4-[(4'-Chloromethyl-[1,1'-biphenyl]-4-yl)methyl]bis(dimethylglyoximato-
\k^2^<i>N</i>,<i>N</i>')(pyridine-\k<i>N</i>)cobalt(III)
;
_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                72.869(3)
_cell_angle_beta                 77.504(3)
_cell_angle_gamma                87.276(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1208(15)
_cell_length_b                   11.3999(19)
_cell_length_c                   13.661(2)
_cell_measurement_reflns_used    2484
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.79
_cell_volume                     1325.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'DIAMOND (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7047
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.8206
_exptl_absorpt_correction_T_min  0.7857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+0.7675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                3996
_reflns_number_total             4789
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fk2049.cif
_cod_data_source_block           I
_cod_original_cell_volume        1325.1(4)
_cod_database_code               2233443
_cod_database_fobs_code          2233443