Delocalization in Platinum-Alkynyl Systems: A Metal-Bridged Organic Mixed-Valence Compound
Simon C. Jones; Veaceslav Coropceanu; Stephen Barlow; Tiffany Kinnibrugh; Tatiana Timofeeva; Jean-Luc Brédas; Seth R. Marder; Journal of the American Chemical Society 126 (2004) 11782–11783; doi:10.1021/ja045869m

data_4112957
_publ_contact_author             'Timofeeva T.V.'
_publ_contact_author_email       tvtimofeeva@nmhu.edu
_publ_section_title
;
 Delocalization in Platinum-Alkynyl Systems: A Metal-Bridged Organic
 Mixed-Valence Compound
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11782
_journal_page_last               11783
_journal_paper_doi               10.1021/ja045869m
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C56 H66 N2 O4 P2 Pt'
_chemical_formula_sum            'C56 H66 N2 O4 P2 Pt'
_chemical_formula_weight         1088.14
_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                85.452(4)
_cell_angle_beta                 76.899(3)
_cell_angle_gamma                86.067(3)
_cell_formula_units_Z            1
_cell_length_a                   9.8506(19)
_cell_length_b                   11.529(2)
_cell_length_c                   11.5728(15)
_cell_measurement_reflns_used    4479
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.45
_cell_volume                     1274.3(4)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0873
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12841
_diffrn_reflns_theta_full        28.11
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.862
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       plate
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.809
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         6009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                5369
_reflns_number_total             6009
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja045869msi20040809_015814.cif
_cod_data_source_block           (PEt3)2Pt(CCC6H4N(C6H4OMe)2)2
_cod_original_cell_volume        1274.4(4)
_cod_database_code               4112957