Two-dimensional polymeric [Hg~4~(μ~2~-I)~6~I~2~(μ~2~-C~4~S~6~)]~<i>n~</i>
Hameau, Aurélien; Guyon, Fabrice; Knorr, Michael; Colquhoun, Victoria P.; Strohmann, Carsten; Acta Crystallographica Section E 67 (2011) m389–; doi:10.1107/S1600536811006556

data_2229368
_publ_section_title
;
 Two-dimensional polymeric
 [Hg~4~(\m~2~-I)~6~I~2~(\m~2~-C~4~S~6~)]~<i>n~</i>
;
_journal_coeditor_code           FI2103
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m389
_journal_paper_doi               10.1107/S1600536811006556
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Hg4 I8 (C4 S6)]'
_chemical_formula_moiety         'C2 Hg2 I4 S3'
_chemical_formula_sum            'C2 Hg2 I4 S3'
_chemical_formula_weight         1028.98
_chemical_name_systematic
;
Poly[(\m~2~-2<i>H</i>,5<i>H</i>-1,3-dithiolo[4,5-<i>d</i>][1,3]dithiole-
2,5-dithione)hexa-\m~2~-iodido-diiodidotetramercury(II)]
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5502(6)
_cell_length_b                   11.2156(8)
_cell_length_c                   13.4634(9)
_cell_measurement_reflns_used    8987
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.36
_cell_volume                     1290.73(16)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX 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  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24415
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    33.761
_exptl_absorpt_correction_T_max  0.1333
_exptl_absorpt_correction_T_min  0.0352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    5.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.557
_refine_diff_density_min         -3.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0770P)^2^+7.1937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                2337
_reflns_number_total             2543
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2103.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229368
_cod_database_fobs_code          2229368