Bis{2-[2-(dimethylamino)ethyliminomethyl]-4,6-disulfanylphenolato}cobalt(II) monohydrate
Cai, Ying-Jie; Li, Jin; Huang, Peng; Zeng, Qing-Fu; Acta Crystallographica Section E 65 (2009) m1146–; doi:10.1107/S1600536809033650

data_2223085
_publ_section_title
;
 Bis{2-[2-(dimethylamino)ethyliminomethyl]-4,6-disulfanylphenolato}cobalt(II)
 monohydrate
;
_journal_coeditor_code           HB5056
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1146
_journal_paper_doi               10.1107/S1600536809033650
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C11 H15 N2 O S2)2], H2 O'
_chemical_formula_moiety         'C22 H30 Co N4 O2 S4, H2 O'
_chemical_formula_sum            'C22 H32 Co N4 O3 S4'
_chemical_formula_weight         587.69
_chemical_name_systematic
;
Bis{2-[2-(dimethylamino)ethyliminomethyl]-4,6-disulfanylphenolato}cobalt(II)
monohydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3755(15)
_cell_length_b                   9.2485(15)
_cell_length_c                   22.827(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     2612.7(6)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13847
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  120
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.7866
_exptl_absorpt_correction_T_min  0.7518
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.962
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2548
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0544
_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^)+(0.1201P)^2^+2.1692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                2039
_reflns_number_total             2548
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5056.cif
_cod_data_source_block           I
_cod_database_code               2223085
_cod_database_fobs_code          2223085