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_4310374
_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            'C10 H23 F4 I N2 Pt'
_chemical_formula_weight         569.29
_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                 97.6610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6782(3)
_cell_length_b                   14.1324(6)
_cell_length_c                   14.3382(6)
_cell_measurement_temperature    120(2)
_cell_volume                     1541.97(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9673
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    11.130
_exptl_absorpt_correction_T_max  0.4024
_exptl_absorpt_correction_T_min  0.0949
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.452
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.920
_refine_diff_density_min         -1.456
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                3444
_reflns_number_total             3602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030251j_4.cif
_cod_data_source_block           compound13
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4310374