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#$Date: 2018-08-17 15:36:42 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209881 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/12/4061217.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_4061217
loop_
_publ_author_name
'Oberbeckmann-Winter, Nicola'
'Braunstein, Pierre'
'Welter, Richard'
_publ_section_title
;
 Electrophilic Activation: Unexpected Metal--Metal Bond-Assisted Tl+ Chelation
 by a Pt-Benzyl Moiety Instead of Chloride Abstraction
;
_journal_coden_ASTM              ORGND7
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6311
_journal_page_last               6318
_journal_paper_doi               10.1021/om049282s
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C23 H23 Cl N O P Pt Tl, P F6'
_chemical_formula_sum            'C23 H23 Cl F6 N O P2 Pt Tl'
_chemical_formula_weight         940.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.83(3)
_cell_angle_beta                 72.74(3)
_cell_angle_gamma                84.38(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8640(10)
_cell_length_b                   11.2870(10)
_cell_length_c                   13.9840(10)
_cell_measurement_temperature    173(2)
_cell_volume                     1317.1(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.371
_cod_database_code               4061217
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Pt Pt 0.81660(2) 0.265278(17) 0.371819(15) 0.02210(8) Uani 1 1 d . . .
Tl Tl 0.50649(3) 0.41962(2) 0.377457(18) 0.03653(9) Uani 1 1 d . . .
P1 P 0.89498(14) 0.19528(12) 0.22630(10) 0.0224(3) Uani 1 1 d . . .
Cl Cl 0.73834(17) 0.36234(14) 0.52041(11) 0.0363(3) Uani 1 1 d . . .
C1 C 0.6705(6) 0.1239(5) 0.4425(4) 0.0249(11) Uani 1 1 d . . .
H1A H 0.6953 0.0610 0.3996 0.030 Uiso 1 1 calc . . .
H1B H 0.6941 0.0910 0.5053 0.030 Uiso 1 1 calc . . .
N N 0.9807(5) 0.3964(4) 0.2956(4) 0.0281(10) Uani 1 1 d . . .
C18 C 0.7423(6) 0.1707(5) 0.1704(4) 0.0240(11) Uani 1 1 d . . .
C23 C 0.6979(6) 0.0565(5) 0.1723(4) 0.0270(11) Uani 1 1 d . . .
H23 H 0.7550 -0.0099 0.1952 0.032 Uiso 1 1 calc . . .
C12 C 1.0211(6) 0.0599(5) 0.2197(4) 0.0262(11) Uani 1 1 d . . .
C17 C 1.0865(7) 0.0168(6) 0.1270(5) 0.0382(14) Uani 1 1 d . . .
H17 H 1.0612 0.0557 0.0695 0.046 Uiso 1 1 calc . . .
P2 P 0.70951(17) 0.66031(14) 0.15370(12) 0.0333(3) Uani 1 1 d . . .
F6 F 0.7422(5) 0.5867(4) 0.2542(3) 0.0589(11) Uani 1 1 d . . .
F1 F 0.8214(6) 0.5665(5) 0.0899(4) 0.0824(16) Uani 1 1 d . . .
F3 F 0.8530(6) 0.7381(5) 0.1394(5) 0.0896(18) Uani 1 1 d . . .
F2 F 0.6759(5) 0.7338(4) 0.0556(3) 0.0598(11) Uani 1 1 d . . .
F4 F 0.5948(7) 0.7510(5) 0.2199(3) 0.0833(16) Uani 1 1 d . . .
F5 F 0.5620(5) 0.5802(5) 0.1710(4) 0.0774(15) Uani 1 1 d . . .
C22 C 0.5681(6) 0.0402(5) 0.1402(4) 0.0335(13) Uani 1 1 d . . .
H22 H 0.5386 -0.0369 0.1413 0.040 Uiso 1 1 calc . . .
C19 C 0.6564(6) 0.2719(5) 0.1359(4) 0.0312(12) Uani 1 1 d . . .
H19 H 0.6849 0.3493 0.1350 0.037 Uiso 1 1 calc . . .
C2 C 0.4986(6) 0.1576(5) 0.4652(4) 0.0259(11) Uani 1 1 d . . .
C10 C 1.0484(6) 0.3986(5) 0.2012(5) 0.0333(13) Uani 1 1 d . . .
C11 C 1.0161(6) 0.3144(5) 0.1394(5) 0.0321(12) Uani 1 1 d . . .
H11A H 1.1147 0.2793 0.0999 0.039 Uiso 1 1 calc . . .
H11B H 0.9596 0.3568 0.0933 0.039 Uiso 1 1 calc . . .
O O 1.1535(5) 0.4805(4) 0.1561(4) 0.0441(11) Uani 1 1 d . . .
C7 C 0.4130(6) 0.1948(5) 0.5574(4) 0.0303(12) Uani 1 1 d . . .
H7 H 0.4637 0.1947 0.6069 0.036 Uiso 1 1 calc . . .
C3 C 0.4173(6) 0.1560(5) 0.3928(4) 0.0315(12) Uani 1 1 d . . .
H3 H 0.4699 0.1289 0.3314 0.038 Uiso 1 1 calc . . .
C21 C 0.4826(7) 0.1397(6) 0.1065(5) 0.0386(14) Uani 1 1 d . . .
H21 H 0.3944 0.1291 0.0864 0.046 Uiso 1 1 calc . . .
C6 C 0.2549(7) 0.2317(6) 0.5770(5) 0.0402(14) Uani 1 1 d . . .
H6 H 0.2005 0.2563 0.6391 0.048 Uiso 1 1 calc . . .
C4 C 0.2575(7) 0.1950(6) 0.4133(5) 0.0404(15) Uani 1 1 d . . .
H4 H 0.2056 0.1956 0.3644 0.048 Uiso 1 1 calc . . .
C20 C 0.5279(7) 0.2532(6) 0.1030(5) 0.0387(14) Uani 1 1 d . . .
H20 H 0.4719 0.3189 0.0783 0.046 Uiso 1 1 calc . . .
C13 C 1.0597(6) 0.0015(5) 0.3042(5) 0.0329(13) Uani 1 1 d . . .
H13 H 1.0156 0.0293 0.3662 0.040 Uiso 1 1 calc . . .
C14 C 1.1647(7) -0.0990(6) 0.2970(6) 0.0451(16) Uani 1 1 d . . .
H14 H 1.1909 -0.1383 0.3541 0.054 Uiso 1 1 calc . . .
C16 C 1.1900(7) -0.0850(6) 0.1211(6) 0.0473(17) Uani 1 1 d . . .
H16 H 1.2319 -0.1152 0.0600 0.057 Uiso 1 1 calc . . .
C8 C 1.0402(7) 0.4947(6) 0.3312(6) 0.0444(16) Uani 1 1 d . . .
H8A H 1.1011 0.4632 0.3778 0.053 Uiso 1 1 calc . . .
H8B H 0.9541 0.5480 0.3636 0.053 Uiso 1 1 calc . . .
C5 C 0.1765(7) 0.2323(6) 0.5039(5) 0.0405(14) Uani 1 1 d . . .
H5 H 0.0703 0.2577 0.5167 0.049 Uiso 1 1 calc . . .
C15 C 1.2296(7) -0.1400(6) 0.2051(6) 0.0472(17) Uani 1 1 d . . .
H15 H 1.3014 -0.2062 0.2003 0.057 Uiso 1 1 calc . . .
C9 C 1.1455(8) 0.5594(6) 0.2316(6) 0.0540(19) Uani 1 1 d . . .
H9A H 1.0987 0.6381 0.2140 0.065 Uiso 1 1 calc . . .
H9B H 1.2501 0.5686 0.2372 0.065 Uiso 1 1 calc . . .
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
Pt C1 2.084(5) . ?
Pt N 2.107(4) . ?
Pt P1 2.1940(14) . ?
Pt Cl 2.3918(15) . ?
Pt Tl 3.0942(9) . ?
P1 C12 1.801(5) . ?
P1 C18 1.813(5) . ?
P1 C11 1.851(6) . ?
C1 C2 1.485(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N C10 1.275(7) . ?
N C8 1.485(7) . ?
C18 C23 1.378(8) . ?
C18 C19 1.411(7) . ?
C23 C22 1.390(7) . ?
C23 H23 0.9300 . ?
C12 C13 1.376(8) . ?
C12 C17 1.397(8) . ?
C17 C16 1.395(9) . ?
C17 H17 0.9300 . ?
P2 F3 1.562(5) . ?
P2 F1 1.573(5) . ?
P2 F4 1.574(5) . ?
P2 F2 1.578(4) . ?
P2 F5 1.600(4) . ?
P2 F6 1.604(4) . ?
C22 C21 1.390(8) . ?
C22 H22 0.9300 . ?
C19 C20 1.394(8) . ?
C19 H19 0.9300 . ?
C2 C7 1.394(7) . ?
C2 C3 1.409(7) . ?
C10 O 1.325(7) . ?
C10 C11 1.481(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
O C9 1.468(9) . ?
C7 C6 1.381(8) . ?
C7 H7 0.9300 . ?
C3 C4 1.400(8) . ?
C3 H3 0.9300 . ?
C21 C20 1.369(9) . ?
C21 H21 0.9300 . ?
C6 C5 1.395(9) . ?
C6 H6 0.9300 . ?
C4 C5 1.368(9) . ?
C4 H4 0.9300 . ?
C20 H20 0.9300 . ?
C13 C14 1.391(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(10) . ?
C14 H14 0.9300 . ?
C16 C15 1.363(10) . ?
C16 H16 0.9300 . ?
C8 C9 1.543(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 H5 0.9300 . ?
C15 H15 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
