#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/66/1546652.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1546652
loop_
_publ_author_name
'Nath, Paras'
'Bharty, Manoj K.'
'Gupta, Sushil K.'
'Butcher, Ray J.'
'Jasinski, Jerry P.'
_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-κS)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       'ω 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 x determined using 1447 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al., 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/[σ²(Fo²)+(0.0241P)²] where P=(Fo²+2Fc²)/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 > 2σ(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
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Hg Hg 0.67354(2) 0.75027(2) 0.68688(6) 0.02102(8) Uani d 1
S S1 0.77105(10) 0.81205(10) 0.6783(5) 0.0240(4) Uani d 1
C C1 0.5873(4) 0.6967(4) 0.6822(19) 0.0208(16) Uani d 1
C C2 0.5709(4) 0.6553(5) 0.8683(17) 0.026(2) Uani d 1
H H2A 0.5983 0.6536 1.0021 0.031 Uiso calc 1
C C3 0.5150(4) 0.6166(5) 0.8591(18) 0.029(2) Uani d 1
H H3A 0.5047 0.5879 0.9846 0.035 Uiso calc 1
C C4 0.4742(4) 0.6201(4) 0.6637(19) 0.0277(19) Uani d 1
H H4A 0.4357 0.5941 0.6564 0.033 Uiso calc 1
C C5 0.4895(5) 0.6608(5) 0.4846(19) 0.033(2) Uani d 1
H H5A 0.4614 0.6629 0.3525 0.040 Uiso calc 1
C C6 0.5460(5) 0.6999(5) 0.4901(18) 0.030(2) Uani d 1
H H6A 0.5558 0.7283 0.3635 0.036 Uiso calc 1
C C7 0.7490(4) 0.8871(5) 0.516(2) 0.035(3) Uani d 1
H H7A 0.7590 0.9258 0.6136 0.042 Uiso calc 1
H H7B 0.7758 0.8899 0.3724 0.042 Uiso calc 1
C C8 0.6781(4) 0.8876(4) 0.4522(19) 0.0234(18) Uani d 1
C C9 0.6320(5) 0.9142(4) 0.6053(18) 0.026(2) Uani d 1
H H9A 0.6462 0.9349 0.7449 0.031 Uiso calc 1
C C10 0.5666(5) 0.9108(5) 0.556(2) 0.034(2) Uani d 1
H H10A 0.5359 0.9278 0.6652 0.041 Uiso calc 1
C C11 0.5444(5) 0.8833(5) 0.351(2) 0.035(3) Uani d 1
H H11A 0.4988 0.8813 0.3191 0.042 Uiso calc 1
C C12 0.5890(5) 0.8585(5) 0.194(2) 0.033(2) Uani d 1
H H12A 0.5741 0.8399 0.0514 0.039 Uiso calc 1
C C13 0.6563(5) 0.8609(5) 0.2429(16) 0.027(2) Uani d 1
H H13A 0.6869 0.8442 0.1332 0.033 Uiso calc 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 Hg S1 178.0(3)
C7 S1 Hg 104.4(3)
C6 C1 C2 119.0(7)
C6 C1 Hg 120.2(7)
C2 C1 Hg 120.8(7)
C3 C2 C1 120.7(8)
C3 C2 H2A 119.6
C1 C2 H2A 119.6
C2 C3 C4 119.4(9)
C2 C3 H3A 120.3
C4 C3 H3A 120.3
C5 C4 C3 119.9(8)
C5 C4 H4A 120.0
C3 C4 H4A 120.0
C4 C5 C6 121.4(9)
C4 C5 H5A 119.3
C6 C5 H5A 119.3
C1 C6 C5 119.4(9)
C1 C6 H6A 120.3
C5 C6 H6A 120.3
C8 C7 S1 111.4(6)
C8 C7 H7A 109.4
S1 C7 H7A 109.4
C8 C7 H7B 109.4
S1 C7 H7B 109.4
H7A C7 H7B 108.0
C13 C8 C9 118.5(8)
C13 C8 C7 121.3(9)
C9 C8 C7 120.2(10)
C10 C9 C8 120.7(9)
C10 C9 H9A 119.7
C8 C9 H9A 119.7
C9 C10 C11 121.2(10)
C9 C10 H10A 119.4
C11 C10 H10A 119.4
C12 C11 C10 119.3(9)
C12 C11 H11A 120.4
C10 C11 H11A 120.4
C11 C12 C13 120.3(10)
C11 C12 H12A 119.9
C13 C12 H12A 119.9
C8 C13 C12 119.9(9)
C8 C13 H13A 120.0
C12 C13 H13A 120.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Hg C1 2.076(8)
Hg S1 2.360(2)
S1 C7 1.848(10)
C1 C6 1.388(13)
C1 C2 1.402(13)
C2 C3 1.390(12)
C2 H2A 0.9500
C3 C4 1.398(14)
C3 H3A 0.9500
C4 C5 1.357(14)
C4 H4A 0.9500
C5 C6 1.404(13)
C5 H5A 0.9500
C6 H6A 0.9500
C7 C8 1.496(12)
C7 H7A 0.9900
C7 H7B 0.9900
C8 C13 1.390(13)
C8 C9 1.398(13)
C9 C10 1.368(13)
C9 H9A 0.9500
C10 C11 1.378(16)
C10 H10A 0.9500
C11 C12 1.378(16)
C11 H11A 0.9500
C12 C13 1.406(14)
C12 H12A 0.9500
C13 H13A 0.9500
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C4 H4A Cg1 4_555 0.95 3.00 3.799(4) 143.0
C7 H7A Cg1 8_555 0.99 2.98 3.913(8) 157.0
C11 H11A Cg2 6_454 0.95 2.63 3.547(6) 162.0
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C6 C1 C2 C3 1.6(14)
Hg C1 C2 C3 -176.3(7)
C1 C2 C3 C4 -1.2(14)
C2 C3 C4 C5 0.4(14)
C3 C4 C5 C6 0.0(16)
C2 C1 C6 C5 -1.1(14)
Hg C1 C6 C5 176.7(8)
C4 C5 C6 C1 0.4(16)
Hg S1 C7 C8 2.7(9)
S1 C7 C8 C13 -89.7(11)
S1 C7 C8 C9 89.2(10)
C13 C8 C9 C10 3.6(14)
C7 C8 C9 C10 -175.4(9)
C8 C9 C10 C11 -2.3(15)
C9 C10 C11 C12 0.2(15)
C10 C11 C12 C13 0.7(15)
C9 C8 C13 C12 -2.7(13)
C7 C8 C13 C12 176.2(9)
C11 C12 C13 C8 0.6(14)
