(2-{[4-(Chloridomercuryl)phenyl]iminomethyl}pyridine-κ^2^<i>N</i>,<i>N</i>')diiodidomercury(II) dimethyl sulfoxide monosolvate
Basu Baul, Tushar S.; Longkumer, Imliwati; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 69 (2013) m633–m634; doi:10.1107/S1600536813029693

data_2238873
_publ_section_title
;
 (2-{[4-(Chloridomercuryl)phenyl]iminomethyl}pyridine-\k^2^<i>N</i>,<i>N</i>')diiodidomercury(II)
 dimethyl sulfoxide monosolvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m633
_journal_page_last               m634
_journal_paper_doi               10.1107/S1600536813029693
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Hg2 (C12 H9 Cl N2) I2], C2 H6 O S'
_chemical_formula_moiety         'C12 H9 Cl Hg2 I2 N2, C2 H6 O S'
_chemical_formula_sum            'C14 H15 Cl Hg2 I2 N2 O S'
_chemical_formula_weight         949.77
_chemical_name_systematic
'(2-{[4-(Chloridomercuryl)phenyl]iminomethyl}pyridine-\k^2^<i>N</i>,<i>N</i>')diiodidomercury(II) dimethyl sulfoxide monosolvate'
_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                70.030(6)
_cell_angle_beta                 76.779(5)
_cell_angle_gamma                79.362(6)
_cell_formula_units_Z            2
_cell_length_a                   8.5795(6)
_cell_length_b                   9.8373(7)
_cell_length_c                   13.6999(8)
_cell_measurement_reflns_used    3179
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4958
_cell_measurement_theta_min      2.9301
_cell_volume                     1050.74(13)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12862
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2013)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.395
_refine_diff_density_min         -1.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0612P)^2^+7.0509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                3470
_reflns_number_total             4848
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5358.cif
_cod_data_source_block           I
_cod_original_cell_volume        1050.74(12)
_cod_database_code               2238873