Butylbis(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) m156–m157; doi:10.1107/S1600536812000967

data_2233527
_publ_section_title
;
 Butylbis(dimethylglyoximato-\k^2^<i>N</i>,<i>N</i>')(pyridine-\k<i>N</i>)cobalt(III)
;
_journal_coeditor_code           IS5041
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m156
_journal_page_last               m157
_journal_paper_doi               10.1107/S1600536812000967
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C4 H9) (C4 H7 N2 O2)2 (C5 H5 N)]'
_chemical_formula_moiety         'C17 H28 Co N5 O4'
_chemical_formula_sum            'C17 H28 Co N5 O4'
_chemical_formula_weight         425.37
_chemical_name_systematic
;
Butylbis(dimethylglyoximato-\k^2^<i>N</i>,<i>N</i>')(pyridine-
\k<i>N</i>)cobalt(III)
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 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                 91.768(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.365(2)
_cell_length_b                   10.408(2)
_cell_length_c                   11.487(3)
_cell_measurement_reflns_used    1911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.64
_cell_volume                     999.6(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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5174
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.8706
_exptl_absorpt_correction_T_min  0.8282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.252
_refine_ls_abs_structure_details 'Flack (1983), 1551 Friedel pairs'
_refine_ls_abs_structure_Flack   0.038(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3400
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                3144
_reflns_number_total             3400
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5041.cif
_cod_data_source_block           I
_cod_original_cell_volume        999.7(4)
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2233527
_cod_database_fobs_code          2233527