Generation of high nuclearity silver(i) and gold(i) species using simple N-heterocyclic carbene complexes
Yousefshahi, Mohammad Reza; Neshat, Abdollah; Tahmasebi, Elham; Eigner, Vaclav; Dusek, Michal; Osanlou, Farzaneh; New Journal of Chemistry 49 (2025) 3328–3333; doi:10.1039/D4NJ05260A

data_7063625
_publ_section_title
;
 Generation of high nuclearity silver(i) and gold(i) species using simple
 N-heterocyclic carbene complexes
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3328
_journal_page_last               3333
_journal_paper_doi               10.1039/D4NJ05260A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C96 H192 Ag16 Cl11.83 F P0.17 S48, 4(F6 P)'
_chemical_formula_sum            'C96 H192 Ag16 Cl11.83 F25 P4.17 S48'
_chemical_formula_weight         5634.97
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_audit_update_record
;
2023-08-10 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   16.3739(4)
_cell_length_b                   16.3739(4)
_cell_length_c                   16.3739(4)
_cell_measurement_reflns_used    6736
_cell_measurement_temperature    95.0(2)
_cell_measurement_theta_max      73.27
_cell_measurement_theta_min      4.64
_cell_volume                     4389.92(19)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_diffrn_ambient_temperature      95
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9732
_diffrn_reflns_theta_full        73.33
_diffrn_reflns_theta_max         73.33
_diffrn_reflns_theta_min         4.68
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    21.891
_exptl_absorpt_correction_T_max  0.257
_exptl_absorpt_correction_T_min  0.136
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
  CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
  Analytical numeric absorption correction based on crystal shape
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.1315
_exptl_crystal_description       prism
_exptl_crystal_F_000             2776.7
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.4579
_refine_ls_goodness_of_fit_ref   1.4574
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    38
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.0168
_refine_ls_shift/su_mean         0.0017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.04P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                1429
_reflns_number_total             1466
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d4nj05260a2.cif
_cod_data_source_block           AN31
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063624--7063626.cif.
;
_cod_original_cell_volume        4389.9(2)
_cod_original_sg_symbol_Hall     '-P 2ac;2ab;3'
_cod_database_code               7063625