Reversible Carbonylation of an [NCN]PtMe Pincer Complex and Direct Evidence of Alkyl Migration
Scheuermann, Margaret L.; Rheingold, Arnold L.; Williams, B. Scott; Organometallics 28 (2009) 1613–; doi:10.1021/om900050p

data_4069144
_publ_section_title
;
 Reversible Carbonylation of an [NCN]PtMe Pincer Complex and Direct
 Evidence of Alkyl Migration
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1613
_journal_paper_doi               10.1021/om900050p
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C17 H30 N2 Pt'
_chemical_formula_sum            'C17 H30 N2 Pt'
_chemical_formula_weight         457.52
_chemical_name_common            BSWV014_5
_chemical_name_systematic        BSWV014_5
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.3432(5)
_cell_length_b                   10.3495(5)
_cell_length_c                   27.6545(6)
_cell_measurement_reflns_used    1695
_cell_measurement_temperature    130(2)
_cell_volume                     6967.3(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w 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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14359
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    8.050
_exptl_absorpt_correction_T_max  0.3827
_exptl_absorpt_correction_T_min  0.0925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         5.678
_refine_diff_density_min         -3.107
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         8052
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0798P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                5009
_reflns_number_total             8052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900050p_si_001.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        6966.8(4)
_cod_database_code               4069144