Bis{2-[3-(dimethylamino)propyliminomethyl]-4,6-disulfanylphenolato}cobalt(II)
Li, Hai-Yan; Wang, Li-Jun; Wang, Qiang; Zeng, Qing-Fu; Acta Crystallographica Section E 65 (2009) m1073–; doi:10.1107/S1600536809031389

data_2223064
_publ_section_title
Bis{2-[3-(dimethylamino)propyliminomethyl]-4,6-disulfanylphenolato}cobalt(II)
_journal_coeditor_code           HB5029
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1073
_journal_paper_doi               10.1107/S1600536809031389
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C12 H17 N2 O S2)2]'
_chemical_formula_moiety         'C24 H34 Co N4 O2 S4'
_chemical_formula_sum            'C24 H34 Co N4 O2 S4'
_chemical_formula_weight         597.72
_chemical_name_systematic
;
Bis{2-[3-(dimethylamino)propyliminomethyl]-4,6-disulfanylphenolato}cobalt(II)
;
_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                103.272(8)
_cell_angle_beta                 110.910(8)
_cell_angle_gamma                90.612(8)
_cell_formula_units_Z            2
_cell_length_a                   9.4100(18)
_cell_length_b                   12.5482(18)
_cell_length_c                   12.6032(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     1346.0(4)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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    0.0465
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7433
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.577
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+0.0983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                3718
_reflns_number_total             5221
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5029.cif
_cod_data_source_block           I
_cod_database_code               2223064
_cod_database_fobs_code          2223064