The tetrahedral structure and luminescence properties of Bi-metallic Pt1Ag28(SR)18(PPh3)4 nanocluster
Kang, Xi; Zhou, Meng; Wang, Shuxin; Jin, Shan; Sun, Guodong; Zhu, Manzhou; Jin, Rongchao; Chem. Sci. 8 (2017) 2581–; doi:10.1039/C6SC05104A

data_1545006
_publ_section_title
;
 The tetrahedral structure and luminescence properties of Bi-metallic
 Pt1Ag28(SR)18(PPh3)4 nanocluster
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2581
_journal_paper_doi               10.1039/C6SC05104A
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C252 H330 Ag28 P4 Pt S18'
_chemical_formula_weight         7275.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1m67ln
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-23 deposited with the CCDC.
2017-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.274(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   50.8135(18)
_cell_length_b                   29.3497(8)
_cell_length_c                   49.1614(16)
_cell_measurement_reflns_used    8883
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      55.95
_cell_measurement_theta_min      3.01
_cell_volume                     68775(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker Smart Apex Duo CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            239535
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.998
_diffrn_reflns_theta_min         1.768
_exptl_absorpt_coefficient_mu    14.666
_exptl_absorpt_correction_T_max  0.21
_exptl_absorpt_correction_T_min  0.16
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       Red
_exptl_crystal_F_000             28672
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.424
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2728
_refine_ls_number_reflns         67855
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0333
_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^)+(0.05P)^2^+1.88P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                53028
_reflns_number_total             67855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc05104a2.cif
_cod_data_source_block           8
_cod_depositor_comments          'Adding full bibliography for 1545006.cif.'
_cod_database_code               1545006
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.157
_shelx_estimated_absorpt_t_max   0.202
_shelx_res_checksum              51830
_shelx_hkl_checksum              25194