Spectroscopic and Structural Studies of Thermally Unstable Intermediates Generated in the Reaction of [Pt(PPh3)2(η2-C2H4)] with Dihydrodisilanes
Arii, Hidekazu; Takahashi, Makiko; Noda, Aki; Nanjo, Masato; Mochida, Kunio; Organometallics 27 (2008) 1929–; doi:10.1021/om800012s

data_4071174
_publ_section_title
;
 Spectroscopic and Structural Studies of Thermally Unstable Intermediates
 Generated in the Reaction of [Pt(PPh3)2(\h2-C2H4)] with Dihydrodisilanes
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1929
_journal_paper_doi               10.1021/om800012s
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C67 H60 P2 Pt Si2'
_chemical_formula_weight         1178.36
_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                73.490(5)
_cell_angle_beta                 86.090(5)
_cell_angle_gamma                83.673(5)
_cell_formula_units_Z            2
_cell_length_a                   12.6440(13)
_cell_length_b                   14.1320(11)
_cell_length_c                   17.0160(15)
_cell_measurement_reflns_used    27413
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.09
_cell_volume                     2895.2(5)
_computing_cell_refinement       'HKL Scalepack'
_computing_data_collection       'DIP Image plate'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27413
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    2.559
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'bright yellow'
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.181
_refine_diff_density_min         -2.573
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         12593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                10227
_reflns_number_total             12593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800012s-file002.cif
_cod_data_source_block           Complex_3a
_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 'not measured' 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               4071174