Compact Accumulation of Superatomic Silver Nanoclusters with Octahedral Ag6 Core Ligated by Trithiane
Cheng, Xun; Zhong, Rui-Ru; Yuan, Shang-Fu; Guan, Zong-Jie; Liu, Kuan-Guan; Nanoscale  (2022) –; doi:10.1039/D2NR02411J

data_1567155
_publ_section_title
;
 Compact Accumulation of Superatomic Silver Nanoclusters with Octahedral
 Ag6 Core Ligated by Trithiane
;
_journal_name_full               Nanoscale
_journal_paper_doi               10.1039/D2NR02411J
_journal_year                    2022
_chemical_formula_sum            'C20 H24 Ag6 F12 O8 S12'
_chemical_formula_weight         1652.33
_chemical_name_common            Ag6(3S)4(CF3CO2)4
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-03 deposited with the CCDC.	2022-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.008(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.1584(5)
_cell_length_b                   10.02650(10)
_cell_length_c                   19.8095(4)
_cell_measurement_reflns_used    40565
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6710
_cell_measurement_theta_min      2.8200
_cell_volume                     4093.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51335
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.090
_diffrn_reflns_theta_min         4.290
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    29.221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.19a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.097
_exptl_transmission_factor_min   0.056
_refine_diff_density_max         2.911
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.000130(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4128
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0510P)^2^+49.7933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4075
_reflns_number_total             4128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nr02411j2.cif
_cod_data_source_block           P_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        4093.72(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1567155
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.115
_shelx_estimated_absorpt_t_max   0.203
_shelx_res_checksum              21549