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_7706960
_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            'C383 H319 Ag26 Br17 Cu4 F18 P18'
_chemical_formula_weight         10238.07
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   geom
_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            3
_cell_length_a                   26.548(13)
_cell_length_b                   26.548
_cell_length_c                   48.43(2)
_cell_measurement_reflns_used    752
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      22.2555
_cell_measurement_theta_min      3.2881
_cell_volume                     29560(19)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0290
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            56214
_diffrn_reflns_theta_full        27.34
_diffrn_reflns_theta_max         27.34
_diffrn_reflns_theta_min         1.82
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    3.323
_exptl_absorpt_correction_T_max  0.38
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14946
_exptl_crystal_size_max          0.840
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.360
_refine_diff_density_max         2.272
_refine_diff_density_min         -2.561
_refine_ls_abs_structure_details
;

Flack x determined using 9694 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.042(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1449
_refine_ls_number_reflns         28389
_refine_ls_number_restraints     346
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0592
_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^)+(0.1374P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1814
_reflns_d_resolution_high        0.7709
_reflns_number_gt                23673
_reflns_number_total             28389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00294e2.cif
_cod_data_source_block           20190624_mikami391
_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        29560.(30)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               7706960
_shelx_res_checksum              315
_platon_squeeze_void_probe_radius 1.20
_shelx_title
' 20190624_mikami391_a.res in R3                     '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            2691.59
_shelx_f_squared_multiplier      1.000