<i>trans</i>-Di-μ-iodido-bis[(3<i>H</i>-1,2-benzodithiole-3-thione)iodidomercury(II)]
Laifa, El Adoui; Bendjeddou, Lamia; Boudraa, Naouel; Dahaoui, Slimane; Lecomte, Claude; Acta Crystallographica Section E 65 (2009) m1080–m1081; doi:10.1107/S1600536809032152

data_2222977
_publ_section_title
<i>trans</i>-Di-\m-iodido-bis[(3<i>H</i>-1,2-benzodithiole-3-thione)iodidomercury(II)]
_journal_coeditor_code           BQ2156
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1080
_journal_page_last               m1081
_journal_paper_doi               10.1107/S1600536809032152
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Hg2 I4 (C7 H4 S3)2]'
_chemical_formula_moiety         'C14 H8 Hg2 I4 S6'
_chemical_formula_structural     'C14 H8 Hg2 I4 S6'
_chemical_formula_sum            'C14 H8 Hg2 I4 S6'
_chemical_formula_weight         1277.40
_chemical_melting_point          192
_chemical_name_systematic
;
<i>trans</i>-Di-\m-iodido-bis[(3<i>H</i>-1,2-benzodithiole-3-
thione)iodidomercury(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.2917(11)
_cell_angle_beta                 98.3031(10)
_cell_angle_gamma                105.6957(11)
_cell_formula_units_Z            1
_cell_length_a                   7.86285(10)
_cell_length_b                   8.19304(11)
_cell_length_c                   10.46506(13)
_cell_measurement_reflns_used    4951
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.9816
_cell_measurement_theta_min      2.7615
_cell_volume                     608.917(15)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD  (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3I (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;Super Nova diffractometer (Dual, Cu at zero, Mo active) with an Atlas
 detector
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            44929
_diffrn_reflns_theta_full        33.99
_diffrn_reflns_theta_max         33.99
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    18.183
_exptl_absorpt_correction_T_max  0.347
_exptl_absorpt_correction_T_min  0.167
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Clark <i>et al.</i>, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.201
_refine_diff_density_min         -1.545
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         4951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0154
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+0.3949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0371
_refine_ls_wR_factor_ref         0.0374
_reflns_number_gt                4698
_reflns_number_total             4951
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2156.cif
_cod_data_source_block           I
_cod_database_code               2222977
_cod_database_fobs_code          2222977