#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:31:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178516 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/19/4061954.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_4061954
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C31 H33 Cl8 O2 P Pt'
_chemical_formula_weight         947.23
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.744(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1500(12)
_cell_length_b                   8.8305(8)
_cell_length_c                   16.9544(16)
_cell_measurement_temperature    143(2)
_cell_volume                     1741.9(3)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.806
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               4061954
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'
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 0.750070(8) -0.034736(16) 0.748676(8) 0.01927(3) Uani 1 1 d . . .
Cl1 Cl 0.62939(9) -0.24554(14) 0.73753(7) 0.0248(2) Uani 1 1 d . . .
Cl2 Cl 0.91105(10) -0.20362(16) 0.75715(9) 0.0396(3) Uani 1 1 d . . .
P P 0.29382(8) 0.08325(12) 0.75869(6) 0.01535(19) Uani 1 1 d . . .
O1 O 0.3978(3) 0.4472(3) 0.76344(19) 0.0294(7) Uani 1 1 d U . .
O2 O 0.4634(2) 0.3310(4) 0.88576(17) 0.0276(7) Uani 1 1 d U . .
C1 C 0.6152(3) 0.1137(5) 0.7315(2) 0.0195(8) Uani 1 1 d U . .
H1 H 0.5640 0.0922 0.6749 0.023 Uiso 1 1 calc R . .
C2 C 0.6578(3) 0.2774(5) 0.7282(2) 0.0234(9) Uani 1 1 d U . .
H2 H 0.5917 0.3450 0.7010 0.028 Uiso 1 1 calc R . .
C3 C 0.7419(4) 0.2707(6) 0.6772(3) 0.0262(10) Uani 1 1 d U . .
H3A H 0.7017 0.2401 0.6199 0.031 Uiso 1 1 calc R . .
H3B H 0.7773 0.3713 0.6758 0.031 Uiso 1 1 calc R . .
C4 C 0.8330(3) 0.1561(5) 0.7168(3) 0.0269(10) Uani 1 1 d DU . .
H4 H 0.873(3) 0.131(4) 0.686(2) 0.012(10) Uiso 1 1 d D . .
C5 C 0.8665(3) 0.1387(5) 0.8025(3) 0.0241(9) Uani 1 1 d DU . .
H5 H 0.924(3) 0.088(4) 0.822(2) 0.013(10) Uiso 1 1 d D . .
C6 C 0.8220(3) 0.2392(5) 0.8587(2) 0.0243(9) Uani 1 1 d U . .
H6A H 0.8857 0.3035 0.8912 0.029 Uiso 1 1 calc R . .
H6B H 0.7963 0.1747 0.8978 0.029 Uiso 1 1 calc R . .
C7 C 0.7228(4) 0.3407(5) 0.8132(3) 0.0255(9) Uani 1 1 d U . .
H7A H 0.7531 0.4424 0.8063 0.031 Uiso 1 1 calc R . .
H7B H 0.6687 0.3520 0.8467 0.031 Uiso 1 1 calc R . .
C8 C 0.5400(3) 0.0899(4) 0.7891(2) 0.0169(7) Uani 1 1 d U . .
H8A H 0.5835 0.1204 0.8457 0.020 Uiso 1 1 calc R . .
H8B H 0.5210 -0.0189 0.7902 0.020 Uiso 1 1 calc R . .
C9 C 0.4265(3) 0.1837(4) 0.7609(2) 0.0166(7) Uani 1 1 d U . .
H9 H 0.4185 0.2171 0.7032 0.020 Uiso 1 1 calc R . .
C10 C 0.4330(3) 0.3284(5) 0.8123(2) 0.0202(8) Uani 1 1 d U . .
C11 C 0.1835(3) 0.2250(4) 0.7394(2) 0.0172(8) Uani 1 1 d DU . .
C12 C 0.1452(3) 0.2852(5) 0.8022(2) 0.0220(8) Uani 1 1 d DU . .
H12 H 0.1694 0.2425 0.8559 0.026 Uiso 1 1 calc R . .
C13 C 0.0716(3) 0.4077(5) 0.7862(3) 0.0281(9) Uani 1 1 d DU . .
H13 H 0.0460 0.4501 0.8294 0.034 Uiso 1 1 calc R . .
C14 C 0.0346(4) 0.4695(5) 0.7083(3) 0.0299(9) Uani 1 1 d DU . .
H14 H -0.0158 0.5541 0.6980 0.036 Uiso 1 1 calc R . .
C15 C 0.0717(3) 0.4069(5) 0.6445(3) 0.0276(9) Uani 1 1 d DU . .
H15 H 0.0450 0.4473 0.5904 0.033 Uiso 1 1 calc R . .
C16 C 0.1467(3) 0.2874(5) 0.6602(2) 0.0222(8) Uani 1 1 d DU . .
H16 H 0.1737 0.2467 0.6174 0.027 Uiso 1 1 calc R . .
C20 C 0.3923(5) 0.5892(5) 0.8047(3) 0.0438(13) Uani 1 1 d U . .
H20A H 0.3519 0.5741 0.8464 0.053 Uiso 1 1 calc R . .
H20B H 0.3510 0.6642 0.7643 0.053 Uiso 1 1 calc R . .
H20C H 0.4704 0.6256 0.8313 0.053 Uiso 1 1 calc R . .
C21 C 0.3018(3) -0.0207(4) 0.8513(2) 0.0167(7) Uani 1 1 d DU . .
C22 C 0.2097(3) -0.1133(5) 0.8515(3) 0.0225(9) Uani 1 1 d DU . .
H22 H 0.1429 -0.1136 0.8055 0.027 Uiso 1 1 calc R . .
C23 C 0.2146(4) -0.2051(6) 0.9186(3) 0.0278(12) Uani 1 1 d DU . .
H23 H 0.1505 -0.2663 0.9191 0.033 Uiso 1 1 calc R . .
C24 C 0.3138(4) -0.2081(5) 0.9855(3) 0.0257(10) Uani 1 1 d DU . .
H24 H 0.3189 -0.2756 1.0300 0.031 Uiso 1 1 calc R . .
C25 C 0.4045(3) -0.1128(5) 0.9867(2) 0.0263(9) Uani 1 1 d DU . .
H25 H 0.4708 -0.1120 1.0331 0.032 Uiso 1 1 calc R . .
C26 C 0.3988(3) -0.0173(5) 0.9196(2) 0.0259(9) Uani 1 1 d DU . .
H26 H 0.4606 0.0493 0.9206 0.031 Uiso 1 1 calc R . .
C31 C 0.2586(3) -0.0474(4) 0.6737(2) 0.0170(7) Uani 1 1 d DU . .
C32 C 0.1439(3) -0.0899(5) 0.6405(2) 0.0232(8) Uani 1 1 d DU . .
H32 H 0.0862 -0.0470 0.6613 0.028 Uiso 1 1 calc R . .
C33 C 0.1142(3) -0.1953(5) 0.5768(2) 0.0269(9) Uani 1 1 d DU . .
H33 H 0.0364 -0.2256 0.5548 0.032 Uiso 1 1 calc R . .
C34 C 0.1971(4) -0.2552(5) 0.5461(3) 0.0253(9) Uani 1 1 d DU . .
H34 H 0.1760 -0.3250 0.5016 0.030 Uiso 1 1 calc R . .
C35 C 0.3111(4) -0.2156(6) 0.5787(3) 0.0252(11) Uani 1 1 d DU . .
H35 H 0.3682 -0.2607 0.5581 0.030 Uiso 1 1 calc R . .
C36 C 0.3422(3) -0.1096(5) 0.6419(2) 0.0215(9) Uani 1 1 d DU . .
H36 H 0.4202 -0.0797 0.6634 0.026 Uiso 1 1 calc R . .
C97 C 0.8151(4) -0.2366(6) 0.9499(3) 0.0289(10) Uani 1 1 d . . .
H97 H 0.8050 -0.2589 0.8904 0.035 Uiso 1 1 calc R . .
Cl94 Cl 0.94041(11) -0.12847(18) 0.98936(8) 0.0499(3) Uani 1 1 d . . .
Cl95 Cl 0.69536(10) -0.13424(15) 0.95990(7) 0.0373(3) Uani 1 1 d . . .
Cl96 Cl 0.82620(13) -0.40763(17) 1.00467(11) 0.0627(4) Uani 1 1 d . . .
C99 C 0.7047(4) -0.3099(5) 0.5600(3) 0.0258(10) Uani 1 1 d . . .
H99 H 0.7347 -0.3046 0.6214 0.031 Uiso 1 1 calc R . .
Cl97 Cl 0.65846(12) -0.12739(14) 0.52101(7) 0.0419(3) Uani 1 1 d . . .
Cl98 Cl 0.58972(9) -0.43766(14) 0.53285(7) 0.0368(3) Uani 1 1 d . . .
Cl99 Cl 0.81592(9) -0.37171(15) 0.51955(7) 0.0364(3) Uani 1 1 d . . .
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 2.052(4) . ?
Pt C5 2.106(5) . ?
Pt C4 2.112(4) . ?
Pt Cl1 2.3434(12) . ?
Pt Cl2 2.4307(12) . ?
P C11 1.794(4) . ?
P C21 1.798(4) . ?
P C31 1.798(4) . ?
P C9 1.831(4) . ?
O1 C10 1.329(5) . ?
O1 C20 1.446(6) . ?
O2 C10 1.193(5) . ?
C1 C8 1.532(5) . ?
C1 C2 1.542(6) . ?
C2 C3 1.520(5) . ?
C2 C7 1.535(6) . ?
C3 C4 1.507(6) . ?
C4 C5 1.400(6) . ?
C5 C6 1.512(6) . ?
C6 C7 1.521(6) . ?
C8 C9 1.561(5) . ?
C9 C10 1.535(6) . ?
C11 C12 1.386(5) . ?
C11 C16 1.400(5) . ?
C12 C13 1.380(5) . ?
C13 C14 1.379(6) . ?
C14 C15 1.401(6) . ?
C15 C16 1.369(6) . ?
C21 C22 1.386(6) . ?
C21 C26 1.394(5) . ?
C22 C23 1.383(6) . ?
C23 C24 1.397(6) . ?
C24 C25 1.382(6) . ?
C25 C26 1.402(5) . ?
C31 C36 1.392(5) . ?
C31 C32 1.396(5) . ?
C32 C33 1.391(5) . ?
C33 C34 1.368(6) . ?
C34 C35 1.380(6) . ?
C35 C36 1.391(6) . ?
C97 Cl96 1.758(5) . ?
C97 Cl94 1.758(5) . ?
C97 Cl95 1.762(5) . ?
C99 Cl98 1.751(5) . ?
C99 Cl99 1.769(4) . ?
C99 Cl97 1.771(5) . ?
