Synthesis and Structures of Platinum(0) Alkyne Complexes with Extended π-Conjugated Systems
Hayashi, Kyohei; Nakatani, Mitsuharu; Hayashi, Akito; Takano, Masato; Okazaki, Masaaki; Toyota, Kozo; Yoshifuji, Masaaki; Ozawa, Fumiyuki; Organometallics 27 (2008) 1970–; doi:10.1021/om800163p

data_4071427
_publ_section_title
;
 Synthesis and Structures of Platinum(0) Alkyne Complexes with Extended
 \p-Conjugated Systems
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              1970
_journal_paper_doi               10.1021/om800163p
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C68 H80 O2 P2 Pt'
_chemical_formula_weight         1186.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.720(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.684(3)
_cell_length_b                   22.008(4)
_cell_length_c                   18.693(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5754.3(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45340
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.538
_exptl_absorpt_correction_T_max  0.7854
_exptl_absorpt_correction_T_min  0.6177
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.880
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         13140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0302P)^2^+1.9063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                11936
_reflns_number_total             13140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800163p-file004.cif
_cod_data_source_block           Pt(tolan-OMe)(DPCB-phen)
_cod_database_code               4071427