Chloridobis(dimethylglyoximato-κ^2^<i>N</i>,<i>N</i>')(ethyl pyridine-3-carboxylate-κ<i>N</i>)cobalt(III)
Wang, Ning; Sun, Xuzhuo; Wan, Dongjin; Chen, Jing; Li, Bo; Acta Crystallographica Section E 68 (2012) m20–; doi:10.1107/S1600536811051397

data_2233309
_publ_section_title
;
 Chloridobis(dimethylglyoximato-\k^2^<i>N</i>,<i>N</i>')(ethyl
 pyridine-3-carboxylate-\k<i>N</i>)cobalt(III)
;
_journal_coeditor_code           VN2023
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m20
_journal_paper_doi               10.1107/S1600536811051397
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C4 H7 N2 O2)2 Cl (C8 H9 N O2)]'
_chemical_formula_moiety         'C16 H23 Cl Co N5 O6'
_chemical_formula_sum            'C16 H23 Cl Co N5 O6'
_chemical_formula_weight         475.77
_chemical_name_systematic
;
Chloridobis(dimethylglyoximato-\k^2^<i>N</i>,<i>N</i>')(ethyl
pyridine-3-carboxylate-\k<i>N</i>)cobalt(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.340(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1961(11)
_cell_length_b                   14.2224(19)
_cell_length_c                   17.365(2)
_cell_measurement_reflns_used    4611
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.37
_cell_volume                     2002.8(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9364
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.6155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                3104
_reflns_number_total             3532
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2023.cif
_cod_data_source_block           I
_cod_original_cell_volume        2002.8(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233309
_cod_database_fobs_code          2233309