Thermal and pressure response of KHg(CN)<sub>2</sub>(SCN).
Jain, Aashna; Ghalsasi, Pallavi; Tothadi, Srinu; Garg, Nandini; Garg, Alka B.; Jha, Prafulla K.; Mande, Hemant; Ghalsasi, Prasanna S.; Physical chemistry chemical physics : PCCP  (2025) –; doi:10.1039/d4cp04311a

data_7250100
_publ_section_title
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 Thermal and pressure response of KHg(CN)<sub>2</sub>(SCN).
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_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_paper_doi               10.1039/d4cp04311a
_journal_year                    2025
_chemical_formula_moiety         '0.5(C12 Hg4 K4 N12 S4)'
_chemical_formula_sum            'C6 Hg2 K2 N6 S2'
_chemical_formula_weight         699.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_audit_block_doi                 10.5517/ccdc.csd.cc2f4frs
_audit_creation_date             2022-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-29 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.2576(3)
_cell_length_b                   19.0419(12)
_cell_length_c                   9.1464(7)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      38.68
_cell_measurement_theta_min      3.09
_cell_volume                     741.52(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39093
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         43.663
_diffrn_reflns_theta_min         2.139
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.510
_exptl_absorpt_correction_T_max  0.7486
_exptl_absorpt_correction_T_min  0.4056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1263 before and 0.0931 after correction. The Ratio of minimum to maximum transmission is 0.5418. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.133
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.042
_refine_diff_density_min         -4.075
_refine_diff_density_rms         0.612
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         1594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+0.7555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.1187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1104
_reflns_number_total             1594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cp04311a2.cif
_cod_data_source_block           hgnscn_0ma_a
_cod_database_code               7250100
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.222
_shelx_estimated_absorpt_t_min   0.062
_olex2_refinement_description
;
;
_shelx_res_checksum              82272
_olex2_submission_special_instructions 'No special instructions were received'