Butylbis(diphenylglyoximato)(pyridine-κ<i>N</i>)cobalt(III)
Kumar, Sarvendra; Thapa, Suresh; Acta Crystallographica Section E 68 (2012) m115–; doi:10.1107/S1600536812000153

data_2233379
_publ_section_title
;
 Butylbis(diphenylglyoximato)(pyridine-\k<i>N</i>)cobalt(III)
;
_journal_coeditor_code           BT5764
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m115
_journal_paper_doi               10.1107/S1600536812000153
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C4 H9) (C14 H11 N2 O2)2 (C5 H5 N)]'
_chemical_formula_moiety         'C37 H36 Co N5 O4'
_chemical_formula_sum            'C37 H36 Co N5 O4'
_chemical_formula_weight         673.64
_chemical_name_systematic
;
Butylbis(diphenylglyoximato)(pyridine-\kN)cobalt(III)
;
_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                 98.486(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.863(4)
_cell_length_b                   19.520(7)
_cell_length_c                   14.402(5)
_cell_measurement_reflns_used    1034
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.59
_cell_measurement_theta_min      2.33
_cell_volume                     3298(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1108
_diffrn_reflns_av_sigmaI/netI    0.1347
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18829
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.8480
_exptl_absorpt_correction_T_min  0.8303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0690
_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^)+(0.0751P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1842
_reflns_number_gt                3770
_reflns_number_total             6796
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5764.cif
_cod_data_source_block           I
_cod_original_cell_volume        3298.5(19)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n  '
_cod_database_code               2233379
_cod_database_fobs_code          2233379