Structure, photophysical properties and computational study of a highly luminescent mixed-metal platinum(ii)-silver(i) system. Potential building blocks for emissive supramolecular structures.
Lam, Elizabeth Suk Hang; Tam, Anthony Yiu-Yan; Lam, Wai Han; Wong, Keith Man-Chung; Zhu, Nianyong; Yam, Vivian Wing-Wah; Dalton transactions (Cambridge, England : 2003) 41 (2012) 8773–8776; doi:10.1039/c2dt30598d

data_7019554
_publ_section_title
;
 Structure, photophysical properties and computational study of a highly
 luminescent mixed-metal platinum(ii)-silver(i) system. Potential building
 blocks for emissive supramolecular structures.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8773
_journal_page_last               8776
_journal_paper_doi               10.1039/c2dt30598d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C96 H82 Ag N10 Pt2, C F3 O3 S'
_chemical_formula_sum            'C97 H82 Ag F3 N10 O3 Pt2 S'
_chemical_formula_weight         2022.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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-97
_cell_angle_alpha                102.52(2)
_cell_angle_beta                 96.09(2)
_cell_angle_gamma                96.61(2)
_cell_formula_units_Z            2
_cell_length_a                   14.002(2)
_cell_length_b                   14.255(2)
_cell_length_c                   24.591(4)
_cell_measurement_reflns_used    44341
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.57
_cell_volume                     4716.1(13)
_computing_cell_refinement       'SAINT (Bruker AXS Inc, 2006)'
_computing_data_collection       'SMART (Bruker AXS Inc, 1998)'
_computing_data_reduction        'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44341
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.244
_exptl_absorpt_correction_T_max  0.3643
_exptl_absorpt_correction_T_min  0.2993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.39
_platon_squeeze_details
;
There is about 598 cubic Angstroms of solvent accessible void volume in
the crystal lattice.
Attempts to model the void with dichloromethane or diethyl ether
(the recrystallization solvent) were not successful. As a result, the
PLATON-SQUEEZE routine was run and the .hkp file obtained containing
the solvent free reflection data was renamed to .hkl file. the SHELXL
refinement was continued with the disordered solvent free .ins file.
After least-square convergence, PLATON was run again with the new .hkl
and .res files with the instruction 'CALC FCF' in order to produce
a proper final FoFc-CIF on a file with extension .hkp which was then
renamed to extension .fcf.
The .sqf file produced by PLATON which details the SQUEEZE results was
appended to the CIF here.
;
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         16587
_refine_ls_number_restraints     311
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1144P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1802
_reflns_number_gt                10781
_reflns_number_total             16587
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt30598d.txt
_cod_data_source_block           wt1945w-shelxl
_cod_original_cell_volume        4716.1(12)
_cod_database_code               7019554