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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/4/06/12/4061218.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_4061218
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 H21 Cl N O2 P Pt, 1/2(C H2 Cl2)'
_chemical_formula_sum            'C23.5 H22 Cl2 N O2 P Pt'
_chemical_formula_weight         647.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.04(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0940(10)
_cell_length_b                   12.7170(10)
_cell_length_c                   16.6050(10)
_cell_measurement_temperature    173(2)
_cell_volume                     2272.7(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.892
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C23.50 H22 Cl2 N O2 P Pt'
_cod_database_code               4061218
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -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
Pt Pt 0.60129(4) 0.56533(3) 0.16877(3) 0.02715(14) Uani 1 1 d . . .
Cl1 Cl 0.7306(3) 0.4621(2) 0.10664(19) 0.0380(8) Uani 1 1 d . . .
P P 0.4693(3) 0.6674(2) 0.21227(19) 0.0283(7) Uani 1 1 d . . .
C7 C 0.4563(10) 0.3623(8) 0.2346(7) 0.030(3) Uani 1 1 d . . .
H7 H 0.4172 0.4125 0.1943 0.036 Uiso 1 1 calc . . .
C1 C 0.6514(12) 0.4726(9) 0.2705(8) 0.033(3) Uani 1 1 d . . .
O2 O 0.7467(8) 0.4912(6) 0.3232(6) 0.044(2) Uani 1 1 d . . .
C19 C 0.6214(13) 0.7125(9) 0.3672(8) 0.042(3) Uani 1 1 d . . .
H19 H 0.6733 0.6584 0.3549 0.051 Uiso 1 1 calc . . .
C11 C 0.4355(11) 0.7742(8) 0.1350(7) 0.033(3) Uani 1 1 d . . .
H11A H 0.3447 0.7863 0.1173 0.040 Uiso 1 1 calc . . .
H11B H 0.4756 0.8402 0.1597 0.040 Uiso 1 1 calc . . .
N N 0.5564(8) 0.6670(7) 0.0633(6) 0.028(2) Uani 1 1 d . . .
C2 C 0.5775(11) 0.3794(9) 0.2806(7) 0.030(3) Uani 1 1 d . . .
C17 C 0.2753(11) 0.5827(9) 0.2737(8) 0.039(3) Uani 1 1 d . . .
H17 H 0.3181 0.6069 0.3271 0.046 Uiso 1 1 calc . . .
C21 C 0.5824(12) 0.8434(10) 0.4603(8) 0.046(3) Uani 1 1 d . . .
H21 H 0.6070 0.8797 0.5116 0.056 Uiso 1 1 calc . . .
C22 C 0.4712(11) 0.8671(9) 0.4053(8) 0.035(3) Uani 1 1 d . . .
H22 H 0.4189 0.9198 0.4190 0.042 Uiso 1 1 calc . . .
C12 C 0.3198(10) 0.6061(8) 0.2051(8) 0.030(3) Uani 1 1 d . . .
C18 C 0.5093(11) 0.7357(9) 0.3106(7) 0.031(3) Uani 1 1 d . . .
C13 C 0.2540(11) 0.5700(10) 0.1277(8) 0.043(3) Uani 1 1 d . . .
H13 H 0.2835 0.5849 0.0798 0.051 Uiso 1 1 calc . . .
C23 C 0.4347(10) 0.8142(9) 0.3298(7) 0.035(3) Uani 1 1 d . . .
H23 H 0.3588 0.8321 0.2916 0.041 Uiso 1 1 calc . . .
C3 C 0.6312(11) 0.3040(9) 0.3396(8) 0.039(3) Uani 1 1 d . . .
H3 H 0.7135 0.3147 0.3719 0.047 Uiso 1 1 calc . . .
C6 C 0.3923(11) 0.2726(10) 0.2471(9) 0.041(3) Uani 1 1 d . . .
H6 H 0.3096 0.2617 0.2156 0.050 Uiso 1 1 calc . . .
C16 C 0.1688(14) 0.5244(10) 0.2643(11) 0.054(4) Uani 1 1 d . . .
H16 H 0.1407 0.5071 0.3123 0.065 Uiso 1 1 calc . . .
C15 C 0.1013(13) 0.4901(11) 0.1890(13) 0.065(5) Uani 1 1 d . . .
H15 H 0.0261 0.4521 0.1838 0.078 Uiso 1 1 calc . . .
C14 C 0.1469(12) 0.5129(10) 0.1201(10) 0.052(4) Uani 1 1 d . . .
H14 H 0.1033 0.4886 0.0669 0.063 Uiso 1 1 calc . . .
C4 C 0.5677(13) 0.2142(10) 0.3520(8) 0.047(4) Uani 1 1 d . . .
H4 H 0.6057 0.1635 0.3922 0.057 Uiso 1 1 calc . . .
C5 C 0.4482(14) 0.1998(10) 0.3049(9) 0.049(4) Uani 1 1 d . . .
H5 H 0.4038 0.1382 0.3127 0.059 Uiso 1 1 calc . . .
C20 C 0.6574(12) 0.7668(11) 0.4401(9) 0.052(4) Uani 1 1 d . . .
H20 H 0.7350 0.7514 0.4773 0.062 Uiso 1 1 calc . . .
C10 C 0.4833(11) 0.7442(9) 0.0630(7) 0.032(3) Uani 1 1 d . . .
C8 C 0.5826(11) 0.6601(9) -0.0193(7) 0.035(3) Uani 1 1 d . . .
H8A H 0.5509 0.5935 -0.0474 0.041 Uiso 1 1 calc . . .
H8B H 0.6729 0.6654 -0.0155 0.041 Uiso 1 1 calc . . .
O1 O 0.4517(8) 0.8018(6) -0.0055(5) 0.038(2) Uani 1 1 d . . .
C9 C 0.5133(13) 0.7543(10) -0.0649(8) 0.048(4) Uani 1 1 d . . .
H9A H 0.5718 0.8046 -0.0806 0.057 Uiso 1 1 calc . . .
H9B H 0.4518 0.7316 -0.1156 0.057 Uiso 1 1 calc . . .
Cl2 Cl 0.8654(6) 0.9977(5) 0.4918(5) 0.147(2) Uiso 1 1 d D . .
C24 C 0.9912(6) 1.054(2) 0.468(2) 0.105(13) Uiso 0.50 1 d PD . .
H24A H 0.9934 1.1285 0.4843 0.126 Uiso 0.50 1 calc P . .
H24B H 0.9771 1.0524 0.4063 0.126 Uiso 0.50 1 calc P . .
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 2.024(12) . ?
Pt N 2.137(9) . ?
Pt P 2.205(3) . ?
Pt Cl1 2.359(3) . ?
P C18 1.807(12) . ?
P C12 1.810(11) . ?
P C11 1.844(11) . ?
C7 C6 1.385(15) . ?
C7 C2 1.393(15) . ?
C7 H7 0.9500 . ?
C1 O2 1.221(14) . ?
C1 C2 1.473(15) . ?
C19 C20 1.368(17) . ?
C19 C18 1.396(17) . ?
C19 H19 0.9500 . ?
C11 C10 1.470(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N C10 1.273(13) . ?
N C8 1.472(13) . ?
C2 C3 1.396(15) . ?
C17 C16 1.371(17) . ?
C17 C12 1.380(15) . ?
C17 H17 0.9500 . ?
C21 C20 1.374(17) . ?
C21 C22 1.378(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(16) . ?
C22 H22 0.9500 . ?
C12 C13 1.393(16) . ?
C18 C23 1.383(14) . ?
C13 C14 1.371(17) . ?
C13 H13 0.9500 . ?
C23 H23 0.9500 . ?
C3 C4 1.383(16) . ?
C3 H3 0.9500 . ?
C6 C5 1.369(18) . ?
C6 H6 0.9500 . ?
C16 C15 1.36(2) . ?
C16 H16 0.9500 . ?
C15 C14 1.39(2) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C4 C5 1.378(18) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C20 H20 0.9500 . ?
C10 O1 1.328(13) . ?
C8 C9 1.521(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O1 C9 1.460(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
Cl2 C24 1.7000(11) . ?
Cl2 C24 1.7001(12) 3_776 ?
C24 Cl2 1.7001(12) 3_776 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
