Chelating P,N versus P,P Ligands: Differing Reactivity of Donor-Stabilized Pt(η2-PhC⋮CPh) Complexes Toward Diphenylacetylene
Müller, Christian; Lachicotte, Rene J.; Jones, William D.; Organometallics 21 (2002) 1118–; doi:10.1021/om010924a

data_4076678
_publ_section_title
;
 Chelating P,N versus P,P Ligands:&#x00A0; Differing Reactivity of
 Donor-Stabilized Pt(\h2-PhC&#x22EE;CPh) Complexes Toward
 Diphenylacetylene
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1118
_journal_paper_doi               10.1021/om010924a
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C55 H57 N P Pt2'
_chemical_formula_weight         1153.17
_chemical_name_common            (P-N)Pt(C4Ph4)-Pt(PhCCPh)
_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                100.9160(10)
_cell_angle_beta                 104.8530(10)
_cell_angle_gamma                99.3400(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7273(6)
_cell_length_b                   12.2851(7)
_cell_length_c                   18.8806(10)
_cell_measurement_temperature    193(2)
_cell_volume                     2302.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14652
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    6.141
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   'Empirical "SADABS"'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.133
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.985
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                7846
_reflns_number_total             10292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010924a.cif
_cod_data_source_block           sad_joncm09
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'na' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076678