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
Kushwaha, Aparna; Srivastava, Devyani; Kociok-Köhn, Gabriele; Ahmed, Sarfaraz; Tiekink, Edward R. T.; Kumar, Abhinav; CrystEngComm 27 (2025) 64–80; doi:10.1039/D4CE00879K

data_7249601
_publ_section_title
;
 On the nature and interplay of Hg&#x22EF;O/S spodium bonding and
 O&#x22EF;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         'C11 H8 Hg O3 S'
_chemical_formula_sum            'C11 H8 Hg O3 S'
_chemical_formula_weight         420.82
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2024-08-03 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_b                   9.5804(2)
_cell_length_c                   19.5867(4)
_cell_measurement_reflns_used    6202
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.5490
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_cell_volume                     2351.78(9)
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2023)'
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'ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg, 2006)'
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_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9204
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.964
_diffrn_reflns_theta_min         4.601
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    25.062
_exptl_absorpt_correction_T_max  1.00000
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;
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    2.377
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.129
_refine_diff_density_min         -1.999
_refine_diff_density_rms         0.176
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.33(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3832
_refine_ls_number_restraints     184
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+21.7966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1005
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3757
_reflns_number_total             3832
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00879k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7249601--7249602.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7249601
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.117
_shelx_estimated_absorpt_t_max   0.634
_shelx_res_checksum              1224
_shelx_hkl_checksum              2825