Does α-Fluorination Affect the Structural trans-Influence and Kinetic trans-Effect of an Alkyl Ligand? Molecular Structures of Pd(TMEDA)(CH3)(RF) and a Kinetic Study of the trans to cis Isomerization of Pt(TMEDA)(CH3)2I(RF) [RF= CF2CF3, CFHCF3, CH2CF3]
Russell P. Hughes; Monique A. Meyer; Mark D. Tawa; Antony J. Ward; Alex Williamson; Arnold L. Rheingold; Lev N. Zakharov; Inorganic Chemistry 43 (2004) 747–756; doi:10.1021/ic030251j

data_4310373
_publ_contact_author             A.Rheingold
_publ_contact_author_email       arheingold@ucsd.edu
_publ_section_title
;
 Does \a-Fluorination Affect the Structural trans-Influence and Kinetic
 trans-Effect of an Alkyl Ligand? Molecular Structures of
 Pd(TMEDA)(CH3)(RF) and a Kinetic Study of the trans to cis Isomerization
 of Pt(TMEDA)(CH3)2I(RF) [RF= CF2CF3, CFHCF3, CH2CF3]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              747
_journal_page_last               756
_journal_paper_doi               10.1021/ic030251j
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C9 H21 F3 N2 Pd'
_chemical_formula_weight         320.68
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 105.053(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4893(8)
_cell_length_b                   11.1928(11)
_cell_length_c                   13.7890(13)
_cell_measurement_temperature    173(2)
_cell_volume                     1265.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5328
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  0.7567
_exptl_absorpt_correction_T_min  0.6657
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+1.9498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                2161
_reflns_number_total             2324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030251j_3.cif
_cod_data_source_block           compound11
_cod_database_code               4310373