Ligand Electronic Effect on Reductive Elimination of Biphenyl fromcis-[Pt(Ph)2(diphosphine)] Complexes Bearing Electron-Poor Diphosphine: Correlation Study between Experimental and Theoretical Results
Korenaga, Toshinobu; Abe, Kayoko; Ko, Aram; Maenishi, Ryota; Sakai, Takashi; Organometallics 29 (2010) 4025–; doi:10.1021/om100073j

data_4065686
_publ_section_title
;
 Ligand Electronic Effect on Reductive Elimination of Biphenyl
 fromcis-[Pt(Ph)2(diphosphine)] Complexes Bearing Electron-Poor
 Diphosphine: Correlation Study between Experimental and Theoretical
 Results
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4025
_journal_paper_doi               10.1021/om100073j
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C38 H26 F8 P2 Pt'
_chemical_formula_weight         891.62
_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                75.8150(10)
_cell_angle_beta                 82.3320(10)
_cell_angle_gamma                87.8090(10)
_cell_formula_units_Z            4
_cell_length_a                   10.2255(9)
_cell_length_b                   15.0723(13)
_cell_length_c                   21.8862(19)
_cell_measurement_reflns_used    9130
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.44
_cell_volume                     3241.0(5)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15975
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    4.503
_exptl_absorpt_correction_T_max  0.5515
_exptl_absorpt_correction_T_min  0.2660
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.816
_refine_diff_density_min         -3.278
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         12307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                10587
_reflns_number_total             12307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100073j_si_002.cif
_cod_data_source_block           a0911091kka
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4065686