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_7063626
_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
;
4(C60 H86 Au2 N4 O2 P S2), C12 H28 Au2 O4 P2 S4, 4(F6 P)
;
_chemical_formula_sum            'C252 H372 Au10 F24 N16 O12 P10 S12'
_chemical_formula_weight         6937.9
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2023-08-10 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                82.7590(19)
_cell_angle_beta                 88.6880(15)
_cell_angle_gamma                82.3280(18)
_cell_formula_units_Z            1
_cell_length_a                   12.6419(2)
_cell_length_b                   19.2428(5)
_cell_length_c                   29.9587(6)
_cell_measurement_reflns_used    11361
_cell_measurement_temperature    134.97(13)
_cell_measurement_theta_max      67.04
_cell_measurement_theta_min      2.59
_cell_volume                     7164.9(3)
_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      135
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_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  0.096
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            77853
_diffrn_reflns_theta_full        67.63
_diffrn_reflns_theta_max         67.63
_diffrn_reflns_theta_min         2.33
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.287
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.491
_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    1.6079
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.0697
_refine_ls_goodness_of_fit_ref   1.0440
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    744
_refine_ls_number_parameters     1513
_refine_ls_number_reflns         25552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.0230
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.02P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                15182
_reflns_number_total             25552
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d4nj05260a2.cif
_cod_data_source_block           AN39
_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_database_code               7063626