<i>catena</i>-Poly[[4',5'-bis(methylsulfanyl)-4,5-ethylenedithiotetrathiofulvalene] [[dichloridomercurate(II)]-μ-dichlorido]]
Yang, Wei; Ren, Zhi-Gang; Dai, Jie; Acta Crystallographica Section E 65 (2009) m115–m116; doi:10.1107/S1600536808042785

data_2220568
_publ_section_title
;<i>catena</i>-Poly[[4',5'-bis(methylsulfanyl)-4,5-ethylenedithiotetrathiofulvalene]
 [[dichloridomercurate(II)]-\m-dichlorido]]
;
_journal_coeditor_code           LH2724
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m115
_journal_page_last               m116
_journal_paper_doi               10.1107/S1600536808042785
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C10 H10 S8) [Hg Cl3]'
_chemical_formula_moiety         'C10 H10 S8 +, Hg Cl3 -'
_chemical_formula_sum            'C10 H10 Cl3 Hg S8'
_chemical_formula_weight         693.6
_chemical_name_systematic
;
<i>catena</i>-Poly[[4',5'-bis(methylsulfanyl)-4,5-
ethylenedithiotetrathiofulvalene]
[[dichloridomercury(II)]-\m-dichlorido]]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.7216(15)
_cell_length_b                   25.541(5)
_cell_length_c                   19.626(4)
_cell_measurement_reflns_used    5236
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.0264
_cell_measurement_theta_min      3.1005
_cell_volume                     3833.3(13)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku, 2001)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_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  0.0809
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34949
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.310
_exptl_absorpt_correction_T_max  0.6532
_exptl_absorpt_correction_T_min  0.1666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.695
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6730
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.694
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0971
_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^)+(0.041P)^2^+19.9P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                6416
_reflns_number_total             6730
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2724.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C10 H10 Cl3 Hg1 S8'
_cod_database_code               2220568
_cod_database_fobs_code          2220568