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#$Date: 2025-03-04 21:38:16 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249602.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7249602
loop_
_publ_author_name
'Kushwaha, Aparna'
'Srivastava, Devyani'
'Kociok-Köhn, Gabriele'
'Ahmed, Sarfaraz'
'Tiekink, Edward R. T.'
'Kumar, Abhinav'
_publ_section_title
;
 On the nature and interplay of Hg⋯O/S spodium bonding and
 O⋯S chalcogen bonding in one-dimensional phenylmercury(ii)
 3-alkoxycyclobutene-1,2-dione-4-thiolate coordination polymers
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              64
_journal_page_last               80
_journal_paper_doi               10.1039/D4CE00879K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C12 H10 Hg O3 S'
_chemical_formula_sum            'C12 H10 Hg O3 S'
_chemical_formula_weight         434.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-08-03 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                101.423(4)
_cell_angle_beta                 102.236(4)
_cell_angle_gamma                90.002(3)
_cell_formula_units_Z            2
_cell_length_a                   6.1120(2)
_cell_length_b                   7.8713(3)
_cell_length_c                   14.3546(8)
_cell_measurement_reflns_used    4506
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.2800
_cell_measurement_theta_min      3.2700
_cell_volume                     660.90(5)
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2023)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10155
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         2.966
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.794
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.151
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.95a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2707
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0396
_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)+(0.0301P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2393
_reflns_number_total             2707
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00879k2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7249601--7249602.cif.'
_cod_database_code               7249602
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.189
_shelx_estimated_absorpt_t_max   0.843
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg 0.29869(5) 0.98842(3) 0.59766(2) 0.02843(11) Uani 1 1 d . . . . .
S1 S 0.2147(3) 0.8576(2) 0.42872(14) 0.0245(4) Uani 1 1 d . . . . .
C1 C 0.2183(11) 0.6441(8) 0.4372(6) 0.0276(17) Uani 1 1 d . . . . .
C2 C 0.2627(11) 0.5625(8) 0.5250(6) 0.0272(17) Uani 1 1 d . . . . .
O1 O 0.3045(9) 0.6201(6) 0.6123(4) 0.0353(13) Uani 1 1 d . . . . .
C3 C 0.2259(11) 0.3872(9) 0.4535(6) 0.0309(18) Uani 1 1 d . . . . .
O2 O 0.2311(9) 0.2371(6) 0.4622(5) 0.0453(16) Uani 1 1 d . . . . .
C4 C 0.1883(11) 0.4836(8) 0.3754(6) 0.0305(18) Uani 1 1 d . . . . .
O3 O 0.1404(10) 0.4319(7) 0.2812(5) 0.0468(15) Uani 1 1 d . . . . .
C5 C 0.129(5) 0.256(2) 0.2479(17) 0.084(8) Uani 0.5 1 d . . P A 1
H5A H 0.277182 0.208328 0.268048 0.101 Uiso 0.5 1 calc R U P A 1
H5B H 0.019676 0.201461 0.276229 0.101 Uiso 0.5 1 calc R U P A 1
C6 C 0.069(10) 0.224(3) 0.156(2) 0.27(4) Uani 0.5 1 d . . P A 1
H6A H -0.087621 0.253813 0.137202 0.398 Uiso 0.5 1 calc R U P A 1
H6B H 0.082925 0.099729 0.131559 0.398 Uiso 0.5 1 calc R U P A 1
H6C H 0.164285 0.291806 0.129243 0.398 Uiso 0.5 1 calc R U P A 1
C5A C 0.113(4) 0.547(2) 0.2141(15) 0.062(6) Uani 0.5 1 d . . P A 2
H5A1 H 0.253486 0.616412 0.223677 0.074 Uiso 0.5 1 calc R U P A 2
H5A2 H -0.007313 0.627323 0.226151 0.074 Uiso 0.5 1 calc R U P A 2
C6A C 0.054(6) 0.447(4) 0.1144(19) 0.129(12) Uani 0.5 1 d . . P A 2
H6A1 H 0.180265 0.376463 0.100478 0.194 Uiso 0.5 1 calc R U P A 2
H6A2 H 0.020997 0.526002 0.069036 0.194 Uiso 0.5 1 calc R U P A 2
H6A3 H -0.077804 0.370386 0.106817 0.194 Uiso 0.5 1 calc R U P A 2
C7 C 0.356(6) 1.096(5) 0.740(3) 0.023(8) Uani 0.5 1 d . U P B 1
C8 C 0.249(3) 1.023(2) 0.8042(14) 0.055(5) Uani 0.5 1 d . U P B 1
H8 H 0.146264 0.926860 0.777325 0.066 Uiso 0.5 1 calc R U P B 1
C9 C 0.292(4) 1.090(3) 0.9070(19) 0.084(7) Uani 0.5 1 d . U P B 1
H9 H 0.220967 1.037547 0.947826 0.101 Uiso 0.5 1 calc R U P B 1
C10 C 0.439(5) 1.233(4) 0.945(2) 0.062(8) Uani 0.5 1 d . U P B 1
H10 H 0.462890 1.283549 1.012906 0.075 Uiso 0.5 1 calc R U P B 1
C11 C 0.549(4) 1.303(3) 0.8874(18) 0.076(6) Uani 0.5 1 d . U P B 1
H11 H 0.652118 1.398568 0.914977 0.091 Uiso 0.5 1 calc R U P B 1
C12 C 0.509(4) 1.231(3) 0.7844(17) 0.070(6) Uani 0.5 1 d . U P B 1
H12 H 0.591520 1.278595 0.745897 0.085 Uiso 0.5 1 calc R U P B 1
C7A C 0.386(6) 1.089(6) 0.750(3) 0.036(11) Uani 0.5 1 d . U P B 2
C8A C 0.278(3) 1.233(2) 0.7854(15) 0.059(5) Uani 0.5 1 d . U P B 2
H8A H 0.170306 1.285354 0.743071 0.071 Uiso 0.5 1 calc R U P B 2
C9A C 0.331(4) 1.300(3) 0.8881(19) 0.079(7) Uani 0.5 1 d . U P B 2
H9A H 0.253474 1.392586 0.918025 0.095 Uiso 0.5 1 calc R U P B 2
C10A C 0.513(5) 1.217(4) 0.944(3) 0.074(10) Uani 0.5 1 d . U P B 2
H10A H 0.555829 1.259046 1.012205 0.088 Uiso 0.5 1 calc R U P B 2
C11A C 0.615(4) 1.094(3) 0.9061(18) 0.077(6) Uani 0.5 1 d . U P B 2
H11A H 0.733113 1.045582 0.945728 0.092 Uiso 0.5 1 calc R U P B 2
C12A C 0.556(3) 1.026(3) 0.8051(15) 0.059(5) Uani 0.5 1 d . U P B 2
H12A H 0.638250 0.934484 0.776791 0.070 Uiso 0.5 1 calc R U P B 2
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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 11 -6 0.0785
-2 -11 6 0.0785
-9 1 1 0.0855
8 -1 -1 0.1065
0 1 19 0.0076
0 -1 -19 0.0076
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Hg S1 177.6(10) . . ?
C7A Hg S1 175.9(11) . . ?
C1 S1 Hg 99.4(3) . . ?
C4 C1 C2 91.5(6) . . ?
C4 C1 S1 138.1(7) . . ?
C2 C1 S1 130.4(6) . . ?
O1 C2 C1 133.8(6) . . ?
O1 C2 C3 139.5(7) . . ?
C1 C2 C3 86.6(6) . . ?
O2 C3 C4 138.0(8) . . ?
O2 C3 C2 134.5(8) . . ?
C4 C3 C2 87.4(5) . . ?
O3 C4 C1 134.1(7) . . ?
O3 C4 C3 131.5(6) . . ?
C1 C4 C3 94.5(7) . . ?
C4 O3 C5 115.6(11) . . ?
C4 O3 C5A 123.9(9) . . ?
C6 C5 O3 109(2) . . ?
C6 C5 H5A 109.8 . . ?
O3 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
O3 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C5A C6A 109.8(17) . . ?
O3 C5A H5A1 109.7 . . ?
C6A C5A H5A1 109.7 . . ?
O3 C5A H5A2 109.7 . . ?
C6A C5A H5A2 109.7 . . ?
H5A1 C5A H5A2 108.2 . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C12 C7 C8 115(3) . . ?
C12 C7 Hg 124(3) . . ?
C8 C7 Hg 120(2) . . ?
C9 C8 C7 123(2) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C10 C9 C8 118(2) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C11 C10 C9 121(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 122(2) . . ?
C7 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12A C7A C8A 122(3) . . ?
C12A C7A Hg 120(3) . . ?
C8A C7A Hg 117(3) . . ?
C7A C8A C9A 118(2) . . ?
C7A C8A H8A 120.9 . . ?
C9A C8A H8A 120.9 . . ?
C8A C9A C10A 116(2) . . ?
C8A C9A H9A 122.2 . . ?
C10A C9A H9A 122.2 . . ?
C11A C10A C9A 123(3) . . ?
C11A C10A H10A 118.4 . . ?
C9A C10A H10A 118.4 . . ?
C10A C11A C12A 121(3) . . ?
C10A C11A H11A 119.7 . . ?
C12A C11A H11A 119.7 . . ?
C7A C12A C11A 120(3) . . ?
C7A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg C7 2.00(4) . ?
Hg C7A 2.12(4) . ?
Hg S1 2.3850(19) . ?
S1 C1 1.709(6) . ?
C1 C4 1.380(10) . ?
C1 C2 1.500(11) . ?
C2 O1 1.216(9) . ?
C2 C3 1.533(10) . ?
C3 O2 1.212(8) . ?
C3 C4 1.453(10) . ?
C4 O3 1.303(10) . ?
O3 C5 1.367(18) . ?
O3 C5A 1.43(2) . ?
C5 C6 1.26(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5A C6A 1.46(3) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7 C12 1.37(4) . ?
C7 C8 1.44(4) . ?
C8 C9 1.43(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.39(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.37(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.44(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C7A C12A 1.33(4) . ?
C7A C8A 1.38(4) . ?
C8A C9A 1.43(3) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.46(4) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.25(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.41(3) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hg S1 C1 C4 -179.6(8) . . . . ?
Hg S1 C1 C2 -0.3(6) . . . . ?
C4 C1 C2 O1 -179.4(8) . . . . ?
S1 C1 C2 O1 1.1(12) . . . . ?
C4 C1 C2 C3 -0.4(5) . . . . ?
S1 C1 C2 C3 -180.0(6) . . . . ?
O1 C2 C3 O2 -1.6(15) . . . . ?
C1 C2 C3 O2 179.5(8) . . . . ?
O1 C2 C3 C4 179.3(9) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C1 C4 O3 179.6(8) . . . . ?
S1 C1 C4 O3 -1.0(15) . . . . ?
C2 C1 C4 C3 0.5(6) . . . . ?
S1 C1 C4 C3 179.9(7) . . . . ?
O2 C3 C4 O3 1.4(15) . . . . ?
C2 C3 C4 O3 -179.6(8) . . . . ?
O2 C3 C4 C1 -179.5(9) . . . . ?
C2 C3 C4 C1 -0.5(6) . . . . ?
C1 C4 O3 C5 179.0(15) . . . . ?
C3 C4 O3 C5 -2.2(17) . . . . ?
C1 C4 O3 C5A 2.4(17) . . . . ?
C3 C4 O3 C5A -178.8(13) . . . . ?
C4 O3 C5 C6 176(4) . . . . ?
C4 O3 C5A C6A -178.5(18) . . . . ?
C12 C7 C8 C9 2(4) . . . . ?
Hg C7 C8 C9 177.2(19) . . . . ?
C7 C8 C9 C10 1(4) . . . . ?
C8 C9 C10 C11 -3(4) . . . . ?
C9 C10 C11 C12 2(4) . . . . ?
C8 C7 C12 C11 -4(4) . . . . ?
Hg C7 C12 C11 -179(2) . . . . ?
C10 C11 C12 C7 2(4) . . . . ?
C12A C7A C8A C9A -8(5) . . . . ?
Hg C7A C8A C9A 179(2) . . . . ?
C7A C8A C9A C10A 5(4) . . . . ?
C8A C9A C10A C11A -1(4) . . . . ?
C9A C10A C11A C12A -1(5) . . . . ?
C8A C7A C12A C11A 7(5) . . . . ?
Hg C7A C12A C11A 180(2) . . . . ?
C10A C11A C12A C7A -2(4) . . . . ?
