(Benzylthiolato-κS)phenylmercury(II)
Nath, Paras; Bharty, Manoj K.; Gupta, Sushil K.; Butcher, Ray J.; Jasinski, Jerry P.; IUCrData 2 (2017) x170503–; doi:10.1107/S241431461700503X

data_1546652
_publ_section_title
;
 (Benzylthiolato-\kS)phenylmercury(II)
;
_journal_coeditor_code           SJ4103
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x170503
_journal_paper_doi               10.1107/S241431461700503X
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          '[Hg (C6 H5) (C7 H7 S)]'
_chemical_formula_moiety         'C13 H12 Hg S'
_chemical_formula_sum            'C13 H12 Hg S'
_chemical_formula_weight         400.88
_chemical_name_systematic
;
(Benzylthiolato-\k<i>S</i>)phenylmercury(II)
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.4402(6)
_cell_length_b                   20.4402(6)
_cell_length_c                   5.7266(4)
_cell_measurement_reflns_used    4836
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.1790
_cell_measurement_theta_min      3.6980
_cell_volume                     2392.58(19)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4085
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         32.703
_diffrn_reflns_theta_min         3.152
_exptl_absorpt_coefficient_mu    13.003
_exptl_absorpt_correction_T_max  0.123
_exptl_absorpt_correction_T_min  0.011
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.598
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.216
_refine_diff_density_max         0.960
_refine_diff_density_min         -1.260
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1447 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.006(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         4085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0241P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                3706
_reflns_number_total             4085
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4103sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2392.6(2)
_cod_database_code               1546652
_cod_database_fobs_code          1546652
_shelx_hkl_checksum              11013
_shelx_res_checksum              57921