Trinuclear cationic silver nanoclusters based-on bis-(phosphine) ligands and stabilized by CF3SO3− anions
Han, Chu-Xia; Shao, Zi-Mo; Li, Li; Zhou, Kun; Xue, Chun-Hui; Chen, Bao-Kuan; Ji, Jiu-Yu; Bi, Yan-Feng; New Journal of Chemistry 45 (2021) 7555–7563; doi:10.1039/D1NJ00873K

data_7060493
_publ_section_title
;
 Trinuclear cationic silver nanoclusters based-on bis-(phosphine) ligands
 and stabilized by CF3SO3&#x2212; anions
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7555
_journal_page_last               7563
_journal_paper_doi               10.1039/D1NJ00873K
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C81 H75 Ag3 P6, 2(C F3 O3 S)'
_chemical_formula_sum            'C83 H75 Ag3 F6 O6 P6 S2'
_chemical_formula_weight         1855.98
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-23 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9123(18)
_cell_length_b                   20.9620(18)
_cell_length_c                   19.6197(17)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.8781
_cell_measurement_theta_min      2.2646
_cell_volume                     8189.3(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'DIAMOND, Vers. 3.2h (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0696
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58162
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.043
_diffrn_reflns_theta_max         24.043
_diffrn_reflns_theta_min         2.265
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       block
_exptl_crystal_F_000             3752
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         6635
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0516P)^2^+24.4129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4692
_reflns_number_total             6635
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00873k2.cif
_cod_data_source_block           Ag3_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' 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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060493--7060495.cif.
;
_cod_database_code               7060493
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.887
_shelx_res_checksum              48957