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_4076677
_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            'C39 H46 Cl2 N P Pt'
_chemical_formula_weight         825.73
_chemical_name_common            (P-N)Pt(C4Ph4)
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7422(11)
_cell_length_b                   11.8833(11)
_cell_length_c                   26.064(2)
_cell_measurement_temperature    193(2)
_cell_volume                     3636.9(6)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0754
_diffrn_reflns_av_sigmaI/netI    0.1279
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23326
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    4.076
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.287
_refine_diff_density_min         -4.620
_refine_diff_density_rms         0.221
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         8703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+21.2479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                6980
_reflns_number_total             8703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010924a.cif
_cod_data_source_block           sad_joncm07
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      P2(1)2(1)2(1)
_cod_database_code               4076677