Oxidative Addition of MeI to a Rollover Complex of Platinum(II): Isolation of the Kinetic Product
Maidich, Luca; Zucca, Antonio; Clarkson, Guy J.; Rourke, Jonathan P.; Organometallics 32 (2013) 3371–; doi:10.1021/om400300n

data_4089499
_publ_section_title
;
 Oxidative Addition of MeI to a Rollover Complex of Platinum(II):
 Isolation of the Kinetic Product
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3371
_journal_paper_doi               10.1021/om400300n
_journal_volume                  32
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C15 H22 I N2 P Pt'
_chemical_formula_sum            'C15 H22 I N2 P Pt'
_chemical_formula_weight         583.31
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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            4
_cell_length_a                   11.0642(2)
_cell_length_b                   9.9079(2)
_cell_length_c                   16.0189(4)
_cell_measurement_reflns_used    6057
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.67
_cell_measurement_theta_min      3.03
_cell_volume                     1756.04(6)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10177
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.77
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    9.832
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.494
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 1691 Friedle pairs'
_refine_ls_abs_structure_Flack   0.001(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         4056
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.7314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                3833
_reflns_number_total             4056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400300n_si_002.cif
_cod_data_source_block           lm2
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               4089499