The [Ag<sub>25</sub>Cu<sub>4</sub>H<sub>8</sub>Br<sub>6</sub>(CCPh)<sub>12</sub>(PPh<sub>3</sub>)<sub>12</sub>]<sup>3+</sup> : Ag<sub>13</sub>H<sub>8</sub> silver hydride core protected by [CuAg<sub>3</sub>(CCPh)<sub>3</sub>(PPh<sub>3</sub>)<sub>3</sub>]<sup>+</sup> motifs.
Mikami, Kaiyu; Hui, Shen; Kubo, Kazuyuki; Kume, Shoko; Mizuta, Tsutomu; Dalton transactions (Cambridge, England : 2003) 50 (2021) 5659–5665; doi:10.1039/d1dt00294e

data_7706958
_publ_section_title
;
 The
 [Ag<sub>25</sub>Cu<sub>4</sub>H<sub>8</sub>Br<sub>6</sub>(CCPh)<sub>12</sub>(PPh<sub>3</sub>)<sub>12</sub>]<sup>3+</sup>&#x2009;:&#x2009;Ag<sub>13</sub>H<sub>8</sub>
 silver hydride core protected by
 [CuAg<sub>3</sub>(CCPh)<sub>3</sub>(PPh<sub>3</sub>)<sub>3</sub>]<sup>+</sup>
 motifs.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5659
_journal_page_last               5665
_journal_paper_doi               10.1039/d1dt00294e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C165 H138 Ag6 B2 Cl6 Cu2 F8 P6'
_chemical_formula_weight         3467.19
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-01-15 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.0360
_cell_length_b                   19.0360
_cell_length_c                   71.2990
_cell_measurement_reflns_used    4045
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      28.7517
_cell_measurement_theta_min      2.1448
_cell_volume                     22375.125
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2(Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XSHELL V6.3.1(Bruker AXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -91
_diffrn_reflns_number            40252
_diffrn_reflns_theta_full        27.30
_diffrn_reflns_theta_max         27.30
_diffrn_reflns_theta_min         1.68
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10452
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.328
_refine_diff_density_min         -0.752
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5601
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+222.7870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                4845
_reflns_number_total             5601
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00294e2.cif
_cod_data_source_block           20190208_359AgCu
_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 7706956--7706960.cif.
;
_cod_original_cell_volume        22375.1
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7706958
_shelx_res_checksum              51014
_shelx_hkl_checksum              17877