C−CN vs C−H Cleavage of Benzonitrile Using [(dippe)PtH]2
Swartz, Brett D.; Brennessel, William W.; Jones, William D.; Organometallics 30 (2011) 1523–; doi:10.1021/om101069j

data_4063979
_publ_section_title
;
 C&#x2212;CN vs C&#x2212;H Cleavage of Benzonitrile Using [(dippe)PtH]2
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1523
_journal_paper_doi               10.1021/om101069j
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C22 H36 N2 P2 Pt, 0.25(C6 H6)'
_chemical_formula_sum            'C23.5 H37.5 N2 P2 Pt'
_chemical_formula_weight         605.08
_chemical_name_common            Pt(dippe)(o-C6H4CN)(CN)
_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                96.906(2)
_cell_angle_beta                 102.699(2)
_cell_angle_gamma                94.556(2)
_cell_formula_units_Z            4
_cell_length_a                   8.2455(8)
_cell_length_b                   17.2552(18)
_cell_length_c                   18.2595(19)
_cell_measurement_reflns_used    4029
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.35
_cell_measurement_theta_min      2.54
_cell_volume                     2500.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            54277
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.750
_exptl_absorpt_correction_T_max  0.8026
_exptl_absorpt_correction_T_min  0.3926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.608
_refine_diff_density_min         -1.685
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         21675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0446P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                13168
_reflns_number_total             21675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101069j_si_002.cif
_cod_data_source_block           4o_jonbds47
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4063979