Structure of Tetrakis((1,3-Diethyl-2-Thiobarbiturato)(Butanol-1))dicobalt(II)
N.N. Golovnev; M.S. Molokeev; A.I. Smolentsev; M.K. Lesnikov; Russian Journal of Coordination Chemistry 43 (2017) 82–85; doi:10.7868/S0132344X17010030

data_1545284
_publ_section_title
;
 Structure of
 Tetrakis((1,3-Diethyl-2-Thiobarbiturato)(Butanol-1))dicobalt(II)
;
_journal_issue                   2
_journal_name_full               'Russian Journal of Coordination Chemistry'
_journal_page_first              82
_journal_page_last               85
_journal_paper_doi               10.7868/S0132344X17010030
_journal_volume                  43
_journal_year                    2017
_chemical_formula_moiety         'C48 H84 Co2 N8 O12 S4'
_chemical_formula_sum            'C48 H84 Co2 N8 O12 S4'
_chemical_formula_weight         1211.33
_chemical_name_systematic
;
Bis( 2-1,3-diethyl-2-thiobarbiturato O,O')-bis(1,3-diethyl-2-thiobarbiturato O)-
tetra(butan-1-ol)-di-cobalt(II) 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.196(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7185(5)
_cell_length_b                   21.9851(11)
_cell_length_c                   12.7235(7)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.44
_cell_volume                     2996.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Nonius X8Apex 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  0.0627
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24414
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_min         1.853
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.9633
_exptl_absorpt_correction_T_min  0.7043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       prism
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5669
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+34.3387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2158
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4748
_reflns_number_total             5669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            CoDetba21-butanol2.cif
_cod_data_source_block           h
_cod_database_code               1545284
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.704
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              17577
_shelx_hkl_checksum              51756