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_4076675
_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            'C24.5 H35 Cl N P Pt'
_chemical_formula_weight         605.04
_chemical_name_common            (P-N)Pt(PhCCPh)
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 100.9700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.4815(16)
_cell_length_b                   11.7883(7)
_cell_length_c                   15.0450(9)
_cell_measurement_temperature    193(2)
_cell_volume                     4959.0(5)
_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 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30163
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    5.842
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.405
_refine_diff_density_min         -2.385
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         11800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+43.4437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                8272
_reflns_number_total             11800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010924a.cif
_cod_data_source_block           sad_joncm05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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)/c
_cod_original_formula_sum        'C24.50 H35 Cl N P Pt'
_cod_database_code               4076675