Synthesis and structures of platinum diphenylacetylene and dithiolate complexes bearing diphosphinidenecyclobutene ligands (DPCB-Y)
Nakajima, Yumiko; Nakatani, Mitsuharu; Hayashi, Kyohei; Shiraishi, Yu; Takita, Ryo; Okazaki, Masaaki; Ozawa, Fumiyuki; New Journal of Chemistry 34 (2010) 1713–; doi:10.1039/c0nj00118j

data_7053514
_publ_section_title
;
 Synthesis and structures of platinum diphenylacetylene and dithiolate
 complexes bearing diphosphinidenecyclobutene ligands (DPCB-Y)
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1713
_journal_paper_doi               10.1039/c0nj00118j
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C40 H34 P2 Pt'
_chemical_formula_weight         771.70
_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                79.591(6)
_cell_angle_beta                 73.981(6)
_cell_angle_gamma                85.655(6)
_cell_formula_units_Z            4
_cell_length_a                   10.8407(10)
_cell_length_b                   17.0681(18)
_cell_length_c                   19.0121(17)
_cell_measurement_temperature    295(2)
_cell_volume                     3324.3(6)
_computing_cell_refinement       'Rigaku AFC10/Saturn 70 CCD'
_computing_data_collection       'Rigaku AFC10/Saturn 70 CCD'
_computing_data_reduction        'Rigaku AFC10/Saturn 70 CCD'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'ORTEP3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  ' CCD area detector '
_diffrn_measurement_method       ' phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32907
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.05
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.344
_exptl_absorpt_correction_T_max  0.4770
_exptl_absorpt_correction_T_min  0.4098
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.837
_refine_diff_density_min         -2.067
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         14900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0874P)^2^+4.3674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                11419
_reflns_number_total             14900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00118j.txt
_cod_data_source_block           Pt(tolan-H)(dppe)
_cod_database_code               7053514