Hg[CS(NH<sub>2</sub>)<sub>2</sub>]<sub>4</sub>(SiF<sub>6</sub>): a fluorosilicate crystal with large birefringence achieved <i>via</i> multi-functional group modification.
Li, Peng-Fei; Liu, Xin-Lei; Zhou, Si-Qi; Wang, Ming-Chang; Wu, Jing-Jing; Zhong, Yu-Wu; Yao, Jiannian; Dalton transactions (Cambridge, England : 2003) 54 (2025) 17189–17195; doi:10.1039/d5dt02412a

data_7719834
_publ_section_title
;
 Hg[CS(NH<sub>2</sub>)<sub>2</sub>]<sub>4</sub>(SiF<sub>6</sub>): a
 fluorosilicate crystal with large birefringence achieved <i>via</i>
 multi-functional group modification.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17189
_journal_page_last               17195
_journal_paper_doi               10.1039/d5dt02412a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C4 H16 Hg N8 S4, F6 Si'
_chemical_formula_sum            'C4 H16 F6 Hg N8 S4 Si'
_chemical_formula_weight         647.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-12
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-17 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.765(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9952(8)
_cell_length_b                   13.2312(8)
_cell_length_c                   11.8979(10)
_cell_measurement_reflns_used    6342
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.7290
_cell_measurement_theta_min      2.2570
_cell_volume                     1826.0(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13398
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.335
_exptl_absorpt_coefficient_mu    9.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65706
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.354
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.239
_refine_diff_density_min         -2.315
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.00049(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3219
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.570
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0307P)^2^+12.6667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2748
_reflns_number_total             3219
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02412a2.cif
_cod_data_source_block           Hg[CS(NH2)2]4(SiF6)
_cod_depositor_comments          'Adding full bibliography for 7719834.cif.'
_cod_database_code               7719834
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.532
_shelx_estimated_absorpt_t_min   0.466
_diffrn_oxdiff_ac3_digest_hkl    416073eea841c5ef99bb40b49ca88aac760c5f
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Hg1) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(S1) \\sim Ueq: with sigma of
0.00001 and sigma for terminal atoms of 0.00002
3.a X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N4(H4A,H4B), N6(H6A,H6B), N7(H7A,H7B), N3(H3A,H3B), N2(H2A,H2B),
 N1(H1A,H1B), N8(H8A,H8B)
;
_shelx_res_checksum              55655
_shelx_hkl_checksum              49719
_olex2_date_sample_data_collection 2024-10-13
_olex2_submission_special_instructions 'No special instructions were received'