Novel chloride-centered Ag <sub>18</sub> clusters featuring a cuboctahedral Ag <sub>12</sub> skeleton
Shen, Hui; Kubo, Kazuyuki; Kume, Shoko; Zhang, Limin; Mizuta, Tsutomu; Dalton Transactions 46 (2017) 16199–16204; doi:10.1039/C7DT03195E

data_1547846
_publ_section_title
;
 Novel chloride-centered Ag <sub>18</sub> clusters featuring a
 cuboctahedral Ag <sub>12</sub> skeleton
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              16199
_journal_page_last               16204
_journal_paper_doi               10.1039/C7DT03195E
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C238 H196 Ag18 Cl F18 P6 Sb3'
_chemical_formula_weight         5926.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-10-01 deposited with the CCDC.
2017-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                117.4530(10)
_cell_angle_beta                 116.6710(10)
_cell_angle_gamma                92.003(2)
_cell_formula_units_Z            1
_cell_length_a                   18.465(2)
_cell_length_b                   19.820(2)
_cell_length_c                   20.121(3)
_cell_measurement_reflns_used    20715
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      27.4004
_cell_measurement_theta_min      2.2394
_cell_volume                     5561.0(12)
_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-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.928
_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  0.0189
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30384
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.408
_diffrn_reflns_theta_min         1.98
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    2.022
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear pale orange'
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.751
_refine_diff_density_min         -1.015
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1280
_refine_ls_number_reflns         23488
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0557P)^2^+33.5071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                14676
_reflns_number_total             23488
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03195e2.cif
_cod_data_source_block           Ag18(CCPh)14(PTol3)6Cl
_cod_database_code               1547846
_shelx_res_checksum              6454