Induced phosphorescence from Pt →Ag and Ag(i)Ag(i) metallophilic interactions in benzenedithiolatodiimine-Pt2/Ag2 clusters: a combined experimental and theoretical investigation.
Moussa, Jamal; Chamoreau, Lise Marie; Gullo, Maria Pia; Degli Esposti, Alessandra; Barbieri, Andrea; Amouri, Hani; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2906–2913; doi:10.1039/c5dt03702f

data_7037928
_publ_section_title
;
 Induced phosphorescence from Pt \\rightarrow Ag and Ag(i)Ag(i)
 metallophilic interactions in benzenedithiolatodiimine-Pt2/Ag2 clusters:
 a combined experimental and theoretical investigation.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2906
_journal_page_last               2913
_journal_paper_doi               10.1039/c5dt03702f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'(C32 H24 Ag2 N4 Pt2 S4), 2 (C F3 O3 S), 0.33 (H2 O), 0.67 (C2 H3 N)'
_chemical_formula_sum            'C35 H26.67 Ag2 F6 N4.67 O6.33 Pt2 S6'
_chemical_formula_weight         1526.22
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-18 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                80.705(10)
_cell_angle_beta                 79.560(11)
_cell_angle_gamma                89.233(11)
_cell_formula_units_Z            3
_cell_length_a                   13.508(4)
_cell_length_b                   15.370(4)
_cell_length_c                   16.789(4)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.91
_cell_measurement_theta_min      2.34
_cell_volume                     3382.5(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_laue_measured_fraction_full 0.985
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47069
_diffrn_reflns_point_group_measured_fraction_full 0.985
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;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_refine_ls_number_reflns         15241
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_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0707
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_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+44.5698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12303
_reflns_number_total             15241
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03702f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7037928.cif.'
_cod_original_cell_volume        3382.7(16)
_cod_database_code               7037928
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              77579
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