Oxidative Addition of Ethyl Iodide to a Dimethylplatinum(II) Complex: Unusually Large Kinetic Isotope Effects and Their Transition-State Implications
Nabavizadeh, S. Masoud; Habibzadeh, Sepideh; Rashidi, Mehdi; Puddephatt, Richard J.; Organometallics 29 (2010) 6359–; doi:10.1021/om100810t

data_4067077
_publ_section_title
;
 Oxidative Addition of Ethyl Iodide to a Dimethylplatinum(II) Complex:
 Unusually Large Kinetic Isotope Effects and Their Transition-State
 Implications
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6359
_journal_paper_doi               10.1021/om100810t
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C14 H19 I N2 Pt, 0.5(C6 H6)'
_chemical_formula_sum            'C17 H22 I N2 Pt'
_chemical_formula_weight         576.36
_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                67.924(2)
_cell_angle_beta                 70.377(2)
_cell_angle_gamma                70.536(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3910(4)
_cell_length_b                   10.5204(5)
_cell_length_c                   10.7511(6)
_cell_measurement_reflns_used    5786
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.13
_cell_measurement_theta_min      2.52
_cell_volume                     900.69(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44303
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    9.499
_exptl_absorpt_correction_T_max  0.8945
_exptl_absorpt_correction_T_min  0.7201
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.061
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         5054
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.363
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+3.7300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                3865
_reflns_number_total             5054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100810t_si_001.cif
_cod_data_source_block           2a.C6H6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4067077