Spectroscopic and Phosphorescent Modulation in Triphosphine-Supported PtAg2 Heterotrinuclear Alkynyl Complexes
Li-Yi Zhang; Liang-Jin Xu; Xu Zhang; Jin-Yun Wang; Jia Li; Zhong-Ning Chen; Inorganic Chemistry 52 (2013) 5167–5175; doi:10.1021/ic4000457

data_4334649
_publ_section_title
;
 Spectroscopic and Phosphorescent Modulation in Triphosphine-Supported
 PtAg2 Heterotrinuclear Alkynyl Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5167
_journal_page_last               5175
_journal_paper_doi               10.1021/ic4000457
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C83 H68 Ag2 Cl4 F6 O8 P6 Pt'
_chemical_formula_weight         2045.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.881(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8933(3)
_cell_length_b                   19.5901(6)
_cell_length_c                   17.0399(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4263.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.1047
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37630
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    2.395
_exptl_absorpt_correction_T_max  0.6423
_exptl_absorpt_correction_T_min  0.2184
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       Block
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.45
_platon_squeeze_details
;
The unit cell contains 2 methylene chloride molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         1.199
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         19078
_refine_ls_number_restraints     247
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                15700
_reflns_number_total             19078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4000457_si_002_02.cif
_cod_data_source_block           2_CH2Cl2
_cod_database_code               4334649