#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:14:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179368 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/65/4326588.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_4326588
loop_
_publ_author_name
'Runyu Tan'
'Datong Song'
_publ_section_title
;
 Interconversion between the Enantiomers of Chiral Five-Coordinate
 Me3Pt(IV) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10614
_journal_page_last               10622
_journal_paper_doi               10.1021/ic200889y
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_sum            'C56 H54 F6 N4 O7 Pt2 S4'
_chemical_formula_weight         1527.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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            2
_cell_length_a                   12.0881(8)
_cell_length_b                   24.2781(15)
_cell_length_c                   9.4344(4)
_cell_measurement_reflns_used    5309
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.68
_cell_volume                     2768.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13502
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    5.275
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_correction_T_min  0.5702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'bruker apex 2'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_description       plate
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.768
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0388
_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/[σ²(Fo²)+(0.0474P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                5309
_reflns_number_total             6305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200889y_si_001_3.cif
_cod_data_source_block           3a
_cod_database_code               4326588
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'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 -0.19373(2) -0.193751(12) 0.93232(3) 0.02843(9) Uani 1 1 d . . .
N1 N -0.3588(5) -0.1895(3) 0.8449(6) 0.0264(13) Uani 1 1 d . . .
N2 N -0.1774(5) -0.1073(3) 0.8442(6) 0.0282(14) Uani 1 1 d . . .
S1 S -0.2077(2) -0.18469(9) 1.34019(19) 0.0401(5) Uani 1 1 d . . .
S2 S -0.8673(2) -0.15804(11) 0.5472(2) 0.0458(6) Uani 1 1 d . . .
C1 C -0.3087(8) -0.1851(3) 1.2179(8) 0.0383(18) Uani 1 1 d . . .
H1A H -0.3655 -0.2121 1.2160 0.046 Uiso 1 1 calc R . .
C2 C -0.3023(7) -0.1424(3) 1.1200(7) 0.0287(15) Uani 1 1 d . . .
C3 C -0.2072(7) -0.1081(3) 1.1506(7) 0.0288(17) Uani 1 1 d . . .
C4 C -0.1521(7) -0.1262(4) 1.2681(8) 0.0330(19) Uani 1 1 d . . .
H4A H -0.0891 -0.1081 1.3061 0.040 Uiso 1 1 calc R . .
C5 C -0.3911(7) -0.2152(3) 0.7294(7) 0.0293(17) Uani 1 1 d . . .
H5A H -0.3435 -0.2426 0.6916 0.035 Uiso 1 1 calc R . .
C6 C -0.4910(7) -0.2050(4) 0.6579(8) 0.040(2) Uani 1 1 d . . .
H6A H -0.5107 -0.2253 0.5756 0.047 Uiso 1 1 calc R . .
C7 C -0.5597(7) -0.1643(4) 0.7114(9) 0.0356(19) Uani 1 1 d . . .
H7A H -0.6274 -0.1557 0.6652 0.043 Uiso 1 1 calc R . .
C8 C -0.5284(6) -0.1359(3) 0.8345(8) 0.0290(17) Uani 1 1 d . . .
C9 C -0.5965(7) -0.0940(3) 0.8948(9) 0.039(2) Uani 1 1 d . . .
H9A H -0.6636 -0.0839 0.8494 0.047 Uiso 1 1 calc R . .
C10 C -0.5659(7) -0.0687(3) 1.0163(10) 0.041(2) Uani 1 1 d . . .
H10A H -0.6108 -0.0402 1.0545 0.049 Uiso 1 1 calc R . .
C11 C -0.4673(7) -0.0844(3) 1.0874(9) 0.0351(18) Uani 1 1 d . . .
H11A H -0.4481 -0.0664 1.1733 0.042 Uiso 1 1 calc R . .
C12 C -0.3997(6) -0.1245(3) 1.0363(7) 0.0251(16) Uani 1 1 d . . .
C13 C -0.4284(6) -0.1496(3) 0.9032(6) 0.0188(14) Uani 1 1 d . . .
C14 C -0.1748(8) -0.1038(3) 0.7044(8) 0.037(2) Uani 1 1 d . . .
H14A H -0.1872 -0.1366 0.6519 0.044 Uiso 1 1 calc R . .
C15 C -0.1553(7) -0.0556(4) 0.6281(8) 0.041(2) Uani 1 1 d . . .
H15A H -0.1543 -0.0558 0.5274 0.049 Uiso 1 1 calc R . .
C16 C -0.1384(7) -0.0097(4) 0.7001(9) 0.037(2) Uani 1 1 d . . .
H16A H -0.1225 0.0233 0.6503 0.044 Uiso 1 1 calc R . .
C17 C -0.1436(6) -0.0089(3) 0.8495(8) 0.0259(16) Uani 1 1 d . . .
C18 C -0.1241(6) 0.0401(3) 0.9264(10) 0.0328(16) Uani 1 1 d . . .
H18A H -0.1085 0.0737 0.8788 0.039 Uiso 1 1 calc R . .
C19 C -0.1281(6) 0.0379(3) 1.0696(10) 0.0352(17) Uani 1 1 d . . .
H19A H -0.1124 0.0702 1.1227 0.042 Uiso 1 1 calc R . .
C20 C -0.1547(7) -0.0104(3) 1.1413(9) 0.0336(18) Uani 1 1 d . . .
H20A H -0.1582 -0.0100 1.2419 0.040 Uiso 1 1 calc R . .
C21 C -0.1761(5) -0.0588(3) 1.0709(8) 0.0265(14) Uani 1 1 d . . .
C22 C -0.1669(5) -0.0594(3) 0.9217(8) 0.0250(15) Uani 1 1 d . . .
C23 C -0.1167(7) -0.2281(4) 0.7578(8) 0.041(2) Uani 1 1 d . . .
H23A H -0.0669 -0.2575 0.7888 0.061 Uiso 1 1 calc R . .
H23B H -0.0741 -0.1996 0.7083 0.061 Uiso 1 1 calc R . .
H23C H -0.1726 -0.2433 0.6936 0.061 Uiso 1 1 calc R . .
C24 C -0.2152(8) -0.2726(3) 1.0003(9) 0.041(2) Uani 1 1 d . . .
H24A H -0.1767 -0.2979 0.9361 0.062 Uiso 1 1 calc R . .
H24B H -0.2943 -0.2814 1.0013 0.062 Uiso 1 1 calc R . .
H24C H -0.1850 -0.2765 1.0962 0.062 Uiso 1 1 calc R . .
C25 C -0.0372(6) -0.1973(4) 1.0129(10) 0.047(2) Uani 1 1 d . . .
H25A H 0.0111 -0.2168 0.9461 0.070 Uiso 1 1 calc R . .
H25B H -0.0382 -0.2170 1.1035 0.070 Uiso 1 1 calc R . .
H25C H -0.0092 -0.1598 1.0276 0.070 Uiso 1 1 calc R . .
C26 C -0.7942(11) -0.1274(5) 0.4082(12) 0.072(3) Uiso 1 1 d . A .
C27 C -0.4234(11) -0.0292(6) 1.4645(11) 0.079(4) Uani 1 1 d . . .
H27A H -0.3467 -0.0218 1.4330 0.095 Uiso 1 1 calc R . .
H27B H -0.4373 -0.0693 1.4585 0.095 Uiso 1 1 calc R . .
C28 C -0.4400(10) -0.0094(6) 1.6123(10) 0.068(3) Uani 1 1 d . . .
H28A H -0.3896 0.0216 1.6345 0.082 Uiso 1 1 calc R . .
H28B H -0.4280 -0.0394 1.6816 0.082 Uiso 1 1 calc R . .
F1 F -0.8250(9) -0.1496(4) 0.2795(11) 0.045(3) Uiso 0.60 1 d P A 1
O1 O -0.8098(10) -0.2117(5) 0.5444(11) 0.042(3) Uiso 0.60 1 d P B 1
O1A O -0.8541(16) -0.2149(8) 0.545(2) 0.049(5) Uiso 0.40 1 d P B 2
F1A F -0.7791(15) -0.1471(7) 0.2709(17) 0.048(4) Uiso 0.40 1 d P A 2
F2 F -0.7893(11) -0.0750(5) 0.3885(11) 0.076(3) Uiso 0.60 1 d P A 1
O2 O -0.8183(11) -0.1246(5) 0.6587(11) 0.042(3) Uiso 0.60 1 d P B 1
O2A O -0.8577(13) -0.1315(6) 0.6751(15) 0.030(4) Uiso 0.40 1 d P B 2
F2A F -0.7016(17) -0.1054(8) 0.431(2) 0.087(5) Uiso 0.40 1 d P A 2
F3 F -0.6759(11) -0.1410(5) 0.4116(13) 0.084(3) Uiso 0.60 1 d P A 1
O3 O -0.9796(11) -0.1622(6) 0.4970(13) 0.057(3) Uiso 0.60 1 d P B 1
O3A O -0.960(2) -0.1293(12) 0.494(3) 0.095(8) Uiso 0.40 1 d P B 2
F3A F -0.8757(13) -0.0723(6) 0.4059(15) 0.059(4) Uiso 0.40 1 d P A 2
O4 O -0.5000 0.0000 1.3786(10) 0.073(4) Uani 1 2 d S . .
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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_3
C24 Pt1 C25 87.8(4) .
C24 Pt1 C23 86.0(4) .
C25 Pt1 C23 82.1(4) .
C24 Pt1 N1 92.7(3) .
C25 Pt1 N1 179.3(3) .
C23 Pt1 N1 97.5(3) .
C24 Pt1 N2 176.1(3) .
C25 Pt1 N2 95.4(3) .
C23 Pt1 N2 92.4(3) .
N1 Pt1 N2 84.0(2) .
C24 Pt1 C2 100.2(3) .
C25 Pt1 C2 103.9(3) .
C23 Pt1 C2 171.5(3) .
N1 Pt1 C2 76.4(2) .
N2 Pt1 C2 81.1(2) .
C5 N1 C13 118.5(6) .
C5 N1 Pt1 124.5(5) .
C13 N1 Pt1 116.1(4) .
C14 N2 C22 118.1(7) .
C14 N2 Pt1 115.3(5) .
C22 N2 Pt1 126.5(5) .
C1 S1 C4 91.0(4) .
O2A S2 O1A 117.9(10) .
O2A S2 O3A 98.5(12) .
O1A S2 O3A 125.2(14) .
O3 S2 O2 131.3(7) .
O3 S2 O1 112.1(7) .
O2 S2 O1 108.3(7) .
O2A S2 C26 114.7(8) .
O1A S2 C26 110.9(9) .
O3A S2 C26 85.6(12) .
O3 S2 C26 105.0(7) .
O2 S2 C26 95.7(6) .
O1 S2 C26 97.2(6) .
C2 C1 S1 114.3(7) .
C1 C2 C3 109.9(7) .
C1 C2 C12 121.9(8) .
C3 C2 C12 124.5(7) .
C1 C2 Pt1 97.3(5) .
C3 C2 Pt1 90.6(5) .
C12 C2 Pt1 100.6(4) .
C4 C3 C2 111.3(7) .
C4 C3 C21 123.8(8) .
C2 C3 C21 124.9(7) .
C3 C4 S1 113.5(6) .
N1 C5 C6 124.7(7) .
C7 C6 C5 117.8(7) .
C6 C7 C8 119.3(7) .
C7 C8 C13 119.7(7) .
C7 C8 C9 121.6(7) .
C13 C8 C9 118.6(7) .
C10 C9 C8 120.2(8) .
C9 C10 C11 120.6(8) .
C12 C11 C10 122.0(8) .
C11 C12 C13 117.9(7) .
C11 C12 C2 120.0(7) .
C13 C12 C2 122.1(6) .
N1 C13 C8 119.9(6) .
N1 C13 C12 119.5(6) .
C8 C13 C12 120.5(6) .
N2 C14 C15 125.0(8) .
C16 C15 C14 117.9(7) .
C15 C16 C17 121.3(8) .
C16 C17 C18 121.1(8) .
C16 C17 C22 118.2(7) .
C18 C17 C22 120.6(7) .
C19 C18 C17 118.3(7) .
C18 C19 C20 121.8(8) .
C21 C20 C19 121.9(7) .
C20 C21 C22 118.4(7) .
C20 C21 C3 119.9(7) .
C22 C21 C3 121.7(6) .
N2 C22 C21 121.9(6) .
N2 C22 C17 119.2(7) .
C21 C22 C17 118.8(7) .
F2 C26 F1 105.8(10) .
F2A C26 F1A 100.9(15) .
F2 C26 F3 100.4(12) .
F1 C26 F3 101.2(11) .
F2A C26 F3A 100.8(14) .
F1A C26 F3A 110.0(11) .
F2A C26 S2 120.1(12) .
F2 C26 S2 123.6(10) .
F1 C26 S2 111.0(10) .
F1A C26 S2 128.2(12) .
F3 C26 S2 112.3(9) .
F3A C26 S2 93.1(8) .
O4 C27 C28 106.5(10) .
C27 C28 C28 103.1(8) 2_455
C27 O4 C27 110.4(11) 2_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C24 2.036(8) .
Pt1 C25 2.041(7) .
Pt1 C23 2.067(8) .
Pt1 N1 2.162(6) .
Pt1 N2 2.265(6) .
Pt1 C2 2.532(8) .
N1 C5 1.315(9) .
N1 C13 1.395(9) .
N2 C14 1.323(9) .
N2 C22 1.381(9) .
S1 C1 1.680(9) .
S1 C4 1.712(9) .
S2 O2A 1.374(15) .
S2 O1A 1.389(19) .
S2 O3A 1.41(3) .
S2 O3 1.442(13) .
S2 O2 1.454(11) .
S2 O1 1.477(12) .
S2 C26 1.747(13) .
C1 C2 1.389(10) .
C2 C3 1.450(11) .
C2 C12 1.483(10) .
C3 C4 1.365(10) .
C3 C21 1.463(10) .
C5 C6 1.406(11) .
C6 C7 1.386(12) .
C7 C8 1.403(11) .
C8 C13 1.410(10) .
C8 C9 1.427(11) .
C9 C10 1.352(12) .
C10 C11 1.419(12) .
C11 C12 1.358(11) .
C12 C13 1.439(9) .
C14 C15 1.394(12) .
C15 C16 1.320(12) .
C16 C17 1.412(11) .
C17 C18 1.413(11) .
C17 C22 1.429(10) .
C18 C19 1.353(13) .
C19 C20 1.392(12) .
C20 C21 1.373(10) .
C21 C22 1.412(10) .
C26 F2A 1.26(2) .
C26 F2 1.287(15) .
C26 F1 1.379(15) .
C26 F1A 1.39(2) .
C26 F3 1.469(18) .
C26 F3A 1.661(19) .
C27 O4 1.420(12) .
C27 C28 1.489(14) .
C28 C28 1.52(2) 2_455
O4 C27 1.420(12) 2_455
