Facile Dehydrogenation of Ethers and Alkanes with aβ-Diiminate Pt Fragment
Nathan M. West; Peter S. White; Joseph L. Templeton; Journal of the American Chemical Society 129 (2007) 12372–12373; doi:10.1021/ja074488g

data_4110021
_publ_section_title
;
 Facile Dehydrogenation of Ethers and Alkanes with a\b-Diiminate Pt
 Fragment
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12372
_journal_page_last               12373
_journal_paper_doi               10.1021/ja074488g
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C19 H20 N2 O Pt'
_chemical_formula_weight         487.46
_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                99.0630(10)
_cell_angle_beta                 93.3700(10)
_cell_angle_gamma                115.3530(10)
_cell_formula_units_Z            4
_cell_length_a                   9.3350(7)
_cell_length_b                   10.3431(7)
_cell_length_c                   20.4134(18)
_cell_measurement_reflns_used    6001
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      32.06
_cell_measurement_theta_min      5.58
_cell_volume                     1741.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.829
_diffrn_measured_fraction_theta_max 0.829
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11993
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         5.58
_exptl_absorpt_coefficient_mu    8.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.139
_refine_diff_density_min         -2.202
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       0.0001(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8418
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0628P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                7032
_reflns_number_total             8418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja074488gsi20070619_063028.cif
_cod_data_source_block           c05318
_cod_database_code               4110021