β-Diiminate Platinum Complexes for Alkane Dehydrogenation
Ulrich Fekl; Werner Kaminsky; Karen I. Goldberg; Journal of the American Chemical Society 125 (2003) 15286–15287; doi:10.1021/ja037781z

data_4114488
_publ_contact_author
;
Goldberg, Karen, I.
    Department of Chemistry
    University of Washington
    Seattle, WA 98195-1700
    USA
;
_publ_contact_author_email       goldberg@chem.washington.edu
_publ_section_title
;
 \b-Diiminate Platinum Complexes for Alkane Dehydrogenation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15286
_journal_page_last               15287
_journal_paper_doi               10.1021/ja037781z
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C35 H54 N2 Pt'
_chemical_formula_sum            'C35 H54 N2 Pt'
_chemical_formula_weight         697.89
_chemical_name_common            'UWFIV224-compound 8b'
_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                81.019(8)
_cell_angle_beta                 81.772(8)
_cell_angle_gamma                69.642(6)
_cell_formula_units_Z            2
_cell_length_a                   9.6220(8)
_cell_length_b                   9.9680(11)
_cell_length_c                   18.557(3)
_cell_measurement_temperature    130(2)
_cell_volume                     1640.6(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIFF
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.05979
_diffrn_orient_matrix_UB_12      -0.09396
_diffrn_orient_matrix_UB_13      -0.00104
_diffrn_orient_matrix_UB_21      0.00764
_diffrn_orient_matrix_UB_22      0.03878
_diffrn_orient_matrix_UB_23      -0.10021
_diffrn_orient_matrix_UB_31      0.04884
_diffrn_orient_matrix_UB_32      -0.02486
_diffrn_orient_matrix_UB_33      0.00085
_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  0.1336
_diffrn_reflns_av_sigmaI/netI    0.1189
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4110
_diffrn_reflns_theta_max         21.49
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    4.300
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       prism
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.010
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         2907
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0597
_refine_ls_R_factor_obs          0.0597
_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^)+(0.0877P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                2472
_reflns_number_total             2907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja037781zsi20031017_052309.cif
_cod_data_source_block           UWFIV224-compound8b
_cod_original_cell_volume        1640.6(3)
_cod_database_code               4114488