Cycloaddition Reactions of Terminal Alkynes and Phosphaalkynes with an Isolable 5-Coordinate β-Diiminate Platinum(IV) Dihydrosilyl Complex
West, Nathan M.; White, Peter S.; Templeton, Joseph L.; Nixon, John F.; Organometallics 28 (2009) 1425–; doi:10.1021/om800968v

data_4068592
_publ_section_title
;
 Cycloaddition Reactions of Terminal Alkynes and Phosphaalkynes with an
 Isolable 5-Coordinate \b-Diiminate Platinum(IV) Dihydrosilyl Complex
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1425
_journal_paper_doi               10.1021/om800968v
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C35 H32 Cl2 N2 Pt Si'
_chemical_formula_sum            'C35 H32 Cl2 N2 Pt Si'
_chemical_formula_weight         774.71
_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     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.797(9)
_cell_angle_beta                 82.253(7)
_cell_angle_gamma                73.627(6)
_cell_formula_units_Z            2
_cell_length_a                   9.841(2)
_cell_length_b                   11.172(2)
_cell_length_c                   14.862(3)
_cell_measurement_reflns_used    953
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.38
_cell_measurement_theta_min      31.59
_cell_volume                     1553.2(5)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33592
_diffrn_reflns_theta_full        70.06
_diffrn_reflns_theta_max         70.06
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    10.606
_exptl_absorpt_correction_T_max  0.4169
_exptl_absorpt_correction_T_min  0.2255
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'APEX2 Numerical & SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5693
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+3.3037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                5567
_reflns_number_total             5693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800968v_si_001.cif
_cod_data_source_block           c07349
_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 2.4.2 from 2011-04-26.

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               4068592