Strongly Luminescent Palladium(0) and Platinum(0) Diphosphine Complexes
Taro Tsubomura; Yasuhiro Ito; Satoshi Inoue; Yu Tanaka; Kenji Matsumoto; Toshiaki Tsukuda; Inorganic Chemistry 47 (2008) 481–486; doi:10.1021/ic700475z

data_4303952
_publ_section_title
;
Strongly Luminescent Palladium(0) and Platinum(0) Diphosphine Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              481
_journal_page_last               486
_journal_paper_doi               10.1021/ic700475z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         Pd(biphep)2(C6H6)3
_chemical_formula_sum            'C90 H74 P4 Pd'
_chemical_formula_weight         1385.9
_chemical_name_common
;
bis(2,2'-bis(diphenylphosphino)-1,1'-biphenyl)palladium(0) tri(benzene)solvate 
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                93.01(2)
_cell_angle_beta                 92.877(19)
_cell_angle_gamma                107.417(14)
_cell_formula_units_Z            2
_cell_length_a                   12.055(2)
_cell_length_b                   12.061(3)
_cell_length_c                   26.226(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.91
_cell_measurement_theta_min      20.36
_cell_volume                     3624.6(15)
_computing_cell_refinement       texsan
_computing_data_collection       texsan
_computing_data_reduction        texsan
_computing_molecular_graphics    ORTEP3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'rigaku AFC-5'
_diffrn_measurement_method       \w-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_sigmaI/netI    0.1620
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8026
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        3.9
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.785
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         7561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.1979
_refine_ls_R_factor_gt           0.1174
_refine_ls_shift/su_max          0.166
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3124
_refine_ls_wR_factor_ref         0.3626
_reflns_number_gt                4313
_reflns_number_total             7561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700475z-file004.cif
_cod_data_source_block           Pdbiphep
_cod_original_cell_volume        3624.7(15)
_cod_database_code               4303952