#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:28:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179142 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/03/4310375.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4310375
loop_
_publ_author_name
'Russell P. Hughes'
'Monique A. Meyer'
'Mark D. Tawa'
'Antony J. Ward'
'Alex Williamson'
'Arnold L. Rheingold'
'Lev N. Zakharov'
_publ_contact_author             A.Rheingold
_publ_contact_author_email       arheingold@ucsd.edu
_publ_section_title
;
 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]
;
_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           61
_symmetry_cell_setting           orthorhombic
_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            8
_cell_length_a                   13.9073(9)
_cell_length_b                   14.3578(9)
_cell_length_c                   15.9653(11)
_cell_measurement_temperature    223(2)
_cell_volume                     3187.9(4)
_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      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15433
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    10.767
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.444
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0335P)²+7.7387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                2178
_reflns_number_total             2291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030251j_5.cif
_cod_data_source_block           compound16b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4310375
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.070649(13) 0.168531(13) 0.335800(11) 0.02743(10) Uani 1 1 d . . .
I1 I 0.20046(3) 0.07633(2) 0.44164(3) 0.05247(14) Uani 1 1 d . . .
N1 N -0.0187(3) 0.2241(3) 0.4404(3) 0.0406(10) Uani 1 1 d . . .
N2 N 0.1471(3) 0.3066(3) 0.3512(3) 0.0347(10) Uani 1 1 d . . .
F1 F 0.1702(3) 0.2062(2) 0.1821(2) 0.0613(10) Uani 1 1 d . . .
F2 F 0.2031(3) 0.0451(3) 0.1200(3) 0.0824(13) Uani 1 1 d . . .
F3 F 0.1431(3) -0.0310(2) 0.2230(2) 0.0680(10) Uani 1 1 d . . .
F4 F 0.0522(3) 0.0524(3) 0.1454(2) 0.0667(10) Uani 1 1 d . . .
C1 C 0.0122(5) 0.3239(4) 0.4488(4) 0.0542(17) Uani 1 1 d . . .
H1A H -0.0214 0.3618 0.4070 0.065 Uiso 1 1 calc R . .
H1B H -0.0057 0.3470 0.5044 0.065 Uiso 1 1 calc R . .
C2 C 0.1182(5) 0.3340(4) 0.4370(4) 0.0492(15) Uani 1 1 d . . .
H2A H 0.1368 0.3989 0.4471 0.059 Uiso 1 1 calc R . .
H2B H 0.1519 0.2948 0.4778 0.059 Uiso 1 1 calc R . .
C3 C -0.0051(5) 0.1769(5) 0.5217(4) 0.0589(17) Uani 1 1 d . . .
H3A H -0.0469 0.2051 0.5633 0.088 Uiso 1 1 calc R . .
H3B H 0.0613 0.1833 0.5393 0.088 Uiso 1 1 calc R . .
H3C H -0.0209 0.1114 0.5161 0.088 Uiso 1 1 calc R . .
C4 C -0.1249(5) 0.2232(6) 0.4243(4) 0.070(2) Uani 1 1 d . . .
H4A H -0.1585 0.2473 0.4730 0.104 Uiso 1 1 calc R . .
H4B H -0.1458 0.1598 0.4135 0.104 Uiso 1 1 calc R . .
H4C H -0.1392 0.2618 0.3761 0.104 Uiso 1 1 calc R . .
C5 C 0.2535(4) 0.3017(4) 0.3492(4) 0.0498(15) Uani 1 1 d . . .
H5A H 0.2800 0.3637 0.3560 0.075 Uiso 1 1 calc R . .
H5B H 0.2742 0.2760 0.2959 0.075 Uiso 1 1 calc R . .
H5C H 0.2759 0.2620 0.3943 0.075 Uiso 1 1 calc R . .
C6 C 0.1203(5) 0.3811(4) 0.2911(4) 0.0528(15) Uani 1 1 d . . .
H6A H 0.1580 0.4364 0.3026 0.079 Uiso 1 1 calc R . .
H6B H 0.0525 0.3954 0.2971 0.079 Uiso 1 1 calc R . .
H6C H 0.1329 0.3600 0.2345 0.079 Uiso 1 1 calc R . .
C7 C 0.1590(4) 0.1314(4) 0.2394(3) 0.0419(12) Uani 1 1 d . . .
H7A H 0.2232 0.1200 0.2642 0.050 Uiso 1 1 calc R . .
C8 C 0.1382(5) 0.0502(4) 0.1828(4) 0.0522(15) Uani 1 1 d . . .
C9 C -0.0085(5) 0.0469(4) 0.3347(4) 0.0494(15) Uani 1 1 d . . .
H9A H -0.0651 0.0552 0.3000 0.074 Uiso 1 1 calc R . .
H9B H -0.0280 0.0315 0.3913 0.074 Uiso 1 1 calc R . .
H9C H 0.0305 -0.0032 0.3121 0.074 Uiso 1 1 calc R . .
C10 C -0.0247(4) 0.2214(4) 0.2489(3) 0.0439(13) Uani 1 1 d . . .
H10A H -0.0452 0.2830 0.2662 0.066 Uiso 1 1 calc R . .
H10B H -0.0802 0.1807 0.2450 0.066 Uiso 1 1 calc R . .
H10C H 0.0065 0.2253 0.1947 0.066 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Pt1 C10 88.6(2) . . ?
C7 Pt1 C9 95.4(2) . . ?
C10 Pt1 C9 87.9(2) . . ?
C7 Pt1 N1 173.89(19) . . ?
C10 Pt1 N1 90.8(2) . . ?
C9 Pt1 N1 90.7(2) . . ?
C7 Pt1 N2 91.58(19) . . ?
C10 Pt1 N2 93.00(19) . . ?
C9 Pt1 N2 173.0(2) . . ?
N1 Pt1 N2 82.37(16) . . ?
C7 Pt1 I1 86.76(17) . . ?
C10 Pt1 I1 172.82(16) . . ?
C9 Pt1 I1 87.09(19) . . ?
N1 Pt1 I1 94.38(12) . . ?
N2 Pt1 I1 92.63(11) . . ?
C3 N1 C4 105.8(5) . . ?
C3 N1 C1 108.8(5) . . ?
C4 N1 C1 107.8(5) . . ?
C3 N1 Pt1 115.1(4) . . ?
C4 N1 Pt1 114.7(3) . . ?
C1 N1 Pt1 104.4(3) . . ?
C2 N2 C5 107.6(5) . . ?
C2 N2 C6 109.8(4) . . ?
C5 N2 C6 105.7(4) . . ?
C2 N2 Pt1 101.9(3) . . ?
C5 N2 Pt1 115.1(3) . . ?
C6 N2 Pt1 116.3(3) . . ?
C2 C1 N1 111.4(5) . . ?
N2 C2 C1 111.0(5) . . ?
F1 C7 C8 102.7(5) . . ?
F1 C7 Pt1 110.8(4) . . ?
C8 C7 Pt1 122.7(4) . . ?
F3 C8 F4 106.4(5) . . ?
F3 C8 F2 106.0(5) . . ?
F4 C8 F2 105.5(5) . . ?
F3 C8 C7 112.3(5) . . ?
F4 C8 C7 114.9(5) . . ?
F2 C8 C7 111.0(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C7 2.040(5) . ?
Pt1 C10 2.064(5) . ?
Pt1 C9 2.064(5) . ?
Pt1 N1 2.230(4) . ?
Pt1 N2 2.263(4) . ?
Pt1 I1 2.8048(4) . ?
N1 C3 1.476(8) . ?
N1 C4 1.499(8) . ?
N1 C1 1.502(7) . ?
N2 C2 1.482(8) . ?
N2 C5 1.483(7) . ?
N2 C6 1.483(7) . ?
F1 C7 1.419(6) . ?
F2 C8 1.351(7) . ?
F3 C8 1.333(7) . ?
F4 C8 1.337(8) . ?
C1 C2 1.493(10) . ?
C7 C8 1.504(8) . ?
