Bis(ethylenedithio)tetrathiafulvalenium‒tetrachloridocobaltate(II) (3/2)
Zhao, Fuqi; Li, Ping; Zhu, Xiaohui; Dong, Lihua; Acta Crystallographica Section E 64 (2008) m1516–; doi:10.1107/S1600536808033692

data_2220176
_publ_section_title
;
 Bis(ethylenedithio)tetrathiafulvalenium--tetrachloridocobaltate(II)
 (3/2)
;
_journal_coeditor_code           HB2784
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1516
_journal_paper_doi               10.1107/S1600536808033692
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C10 H8 S8)3 [Co Cl4]2'
_chemical_formula_moiety         '3(C10 H8 S8 1.33-), 2(Cl4 Co 2-)'
_chemical_formula_sum            'C30 H24 Cl8 Co2 S24'
_chemical_formula_weight         1555.39
_chemical_name_systematic
;
Bis(ethylenedithio)tetrathiafulvalenium--tetrachloridocobaltate(II) (3/2)
;
_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                86.280(14)
_cell_angle_beta                 89.967(19)
_cell_angle_gamma                78.456(19)
_cell_formula_units_Z            1
_cell_length_a                   6.7904(19)
_cell_length_b                   9.6402(18)
_cell_length_c                   20.499(4)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.423
_cell_measurement_theta_min      4.953
_cell_volume                     1311.9(5)
_computing_cell_refinement       'XSCANS (Bruker, 1996)'
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'XSCANS (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       /w
_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  0.0944
_diffrn_reflns_av_sigmaI/netI    0.2352
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6527
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 3
_diffrn_standards_number         97
_exptl_absorpt_coefficient_mu    2.025
_exptl_absorpt_correction_T_max  0.8163
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Bruker, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.912
_refine_diff_density_min         -1.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5159
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.2297
_refine_ls_R_factor_gt           0.1001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1192P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2142
_refine_ls_wR_factor_ref         0.2806
_reflns_number_gt                1927
_reflns_number_total             5159
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2784.cif
_cod_data_source_block           I
_cod_database_code               2220176
_cod_database_fobs_code          2220176