(<i>N</i>^4^-<i>n</i>-Butylpyridine-4-carbothioamide-κ<i>N</i>^4^)chloridobis(dimethylglyoximato-κ^2^<i>N</i>,<i>N</i>')cobalt(III) hemihydrate
Revathi, C.; Dayalan, A.; SethuSankar, K.; Acta Crystallographica Section E 65 (2009) m795–m796; doi:10.1107/S1600536809022661

data_2222389
_publ_section_title
;(<i>N</i>^4^-<i>n</i>-Butylpyridine-4-carbothioamide-\k<i>N</i>^4^)chloridobis(dimethylglyoximato-\k^2^<i>N</i>,<i>N</i>')cobalt(III)
 hemihydrate
;
_journal_coeditor_code           LH2818
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m795
_journal_page_last               m796
_journal_paper_doi               10.1107/S1600536809022661
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Co (C4 H7 N2 O2)2 Cl (C10 H14 N2 S)], 0.5H2 O'
_chemical_formula_moiety         'C18 H27 Cl Co N6 O4 S, 0.5(H2 O)'
_chemical_formula_sum            'C18 H28 Cl Co N6 O4.5 S'
_chemical_formula_weight         526.90
_chemical_name_systematic
;(<i>N</i>^4^-<i>n</i>-Butylpyridine-4-carbothioamide-
\k<i>N</i>^4^)chloridobis(dimethylglyoximato-\k^2^<i>N</i>,<i>N</i>')cobalt(III)
hemihydrate
;
_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                 95.748(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.1976(5)
_cell_length_b                   14.7889(7)
_cell_length_c                   28.8482(14)
_cell_measurement_reflns_used    5420
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.5
_cell_volume                     4753.2(4)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa-APEX2'
_diffrn_measurement_method       '\w and \f'
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            50767
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.94
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.8534
_exptl_absorpt_correction_T_min  0.7421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.823
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         10297
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+3.9112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                7510
_reflns_number_total             10297
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2818.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H28 Cl Co N6 O4.50 S'
_cod_database_code               2222389
_cod_database_fobs_code          2222389