Ligand Effects on Charge Transport in Platinum(II) Acetylides
Terence L. Schull; James G. Kushmerick; Charles H. Patterson; Clifford George; Martin H. Moore; Steven K. Pollack; Ranganathan Shashidhar; Journal of the American Chemical Society 125 (2003) 3202–3203; doi:10.1021/ja029564o

data_4113566
_publ_section_title
;
 Ligand Effects on Charge Transport in Platinum(II) Acetylides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3202
_journal_page_last               3203
_journal_paper_doi               10.1021/ja029564o
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C44 H68 O2 P2 Pt S2'
_chemical_formula_weight         950.13
_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                 95.800(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.535(1)
_cell_length_b                   11.367(1)
_cell_length_c                   17.759(1)
_cell_measurement_reflns_used    9557
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.82
_cell_measurement_theta_min      2.57
_cell_volume                     2316.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17513
_diffrn_reflns_theta_full        29.02
_diffrn_reflns_theta_max         29.02
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    3.220
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         10988
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.822
_refine_ls_shift/su_mean         0.112
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                7075
_reflns_number_total             10988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja029564osi20030122_025920_2.cif
_cod_data_source_block           PtPBu3
_cod_original_cell_volume        2316.8(2)
_cod_database_code               4113566