A new family of clusters containing a silver-centered tetracapped [Ag@Ag <sub>4</sub> (μ <sub>3</sub> -P) <sub>4</sub> ] tetrahedron, inscribed within a N <sub>12</sub> icosahedron
Artem'ev, Alexander V.; Bagryanskaya, Irina Yu.; Doronina, Evgeniya P.; Tolstoy, Peter M.; Gushchin, Artem L.; Rakhmanova, Mariana I.; Ivanov, Alexander Yu.; Suturina, Anastasiya O.; Dalton Transactions 46 (2017) 12425–12429; doi:10.1039/C7DT02597A

data_1546805
_publ_section_title
;
 A new family of clusters containing a silver-centered tetracapped [Ag@Ag
 <sub>4</sub> (\m <sub>3</sub> -P) <sub>4</sub> ] tetrahedron, inscribed
 within a N <sub>12</sub> icosahedron
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              12425
_journal_page_last               12429
_journal_paper_doi               10.1039/C7DT02597A
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C62 H51 Ag5 N13 P4, 5(F6 P) [+ solvent]'
_chemical_formula_sum            'C62 H51 Ag5 F30 N13 P9'
_chemical_formula_weight         2366.24
_chemical_name_systematic
; 
 Complex of AgPF6 with tris(2-pyridyl)phosphine 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-16 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.390(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.482(2)
_cell_length_b                   22.800(3)
_cell_length_c                   24.670(4)
_cell_measurement_reflns_used    8286
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.52
_cell_measurement_theta_min      2.98
_cell_volume                     10331(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.1420
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43586
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.035
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.4258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4616
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.403
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         16894
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1011P)^2^+69.1385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8007
_reflns_number_total             16894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02597a2.cif
_cod_data_source_block           comp3_b7_sq
_cod_original_cell_volume        10331(3)
_cod_database_code               1546805
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.497
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              77160
_shelx_fab_checksum              72949