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_7053512
_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            'C68 H76 F6 P2 Pt'
_chemical_formula_weight         1264.32
_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                70.738(8)
_cell_angle_beta                 82.039(12)
_cell_angle_gamma                87.536(12)
_cell_formula_units_Z            2
_cell_length_a                   9.164(3)
_cell_length_b                   16.791(5)
_cell_length_c                   21.506(7)
_cell_measurement_temperature    173(2)
_cell_volume                     3093.8(17)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25002
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.06
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.376
_exptl_absorpt_correction_T_max  0.9321
_exptl_absorpt_correction_T_min  0.5880
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         13521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+5.6174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                12151
_reflns_number_total             13521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00118j.txt
_cod_data_source_block           2c
_cod_original_cell_volume        3093.9(17)
_cod_database_code               7053512