Syntheses, Structures, and Electronic and Photophysical Properties of Unsymmetrically Substituted Butadiynediyl and Hexatriynediyl Complexes Derived from (C6F5)(R3P)2Pt, (p-tol)(R3P)2Pt, and (Ph3P)Au End-Groups
de Quadras, Laura; Shelton, Abigail H.; Kuhn, Helene; Hampel, Frank; Schanze, Kirk S.; Gladysz, John A.; Organometallics 27 (2008) 4979–; doi:10.1021/om800493x

data_4071968
_publ_section_title
;
 Syntheses, Structures, and Electronic and Photophysical Properties of
 Unsymmetrically Substituted Butadiynediyl and Hexatriynediyl Complexes
 Derived from (C6F5)(R3P)2Pt, (p-tol)(R3P)2Pt, and (Ph3P)Au End-Groups
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4979
_journal_paper_doi               10.1021/om800493x
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C41 H71 F5 P4 Pt2'
_chemical_formula_weight         1173.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.838(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0267(4)
_cell_length_b                   36.3908(2)
_cell_length_c                   14.5404(8)
_cell_measurement_temperature    173(2)
_cell_volume                     4742.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.823
_diffrn_measured_fraction_theta_max 0.823
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11853
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    6.074
_exptl_absorpt_correction_T_max  0.3763
_exptl_absorpt_correction_T_min  0.3763
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.764
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8928
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          5.284
_refine_ls_shift/su_mean         0.074
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+3.1467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                6339
_reflns_number_total             8928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800493x_si_001.cif
_cod_data_source_block           ldq01
_cod_database_code               4071968