#------------------------------------------------------------------------------
#$Date: 2018-08-19 14:32:47 +0300 (Sun, 19 Aug 2018) $
#$Revision: 209930 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/11/4061199.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_4061199
loop_
_publ_author_name
'Kim, Mieock'
'Liu, Qiancai'
'Gabbaï, François P.'
_publ_section_title
;
 Use of an Organometallic Palladium Oxazoline Catalyst for the Hydrolysis
 of Methylparathion
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5560
_journal_page_last               5564
_journal_paper_doi               10.1021/om049687c
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C19 H21 N2 O9 P Pd S'
_chemical_formula_weight         590.81
_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                104.602(10)
_cell_angle_beta                 111.448(10)
_cell_angle_gamma                100.012(9)
_cell_formula_units_Z            2
_cell_length_a                   9.668(6)
_cell_length_b                   11.233(6)
_cell_length_c                   11.733(6)
_cell_measurement_temperature    110(2)
_cell_volume                     1096.4(11)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.790
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4061199
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
Pd Pd 0.541258(16) 0.376582(14) 0.062653(14) 0.01445(6) Uani 1 1 d . . .
S S 0.67027(6) 0.60038(5) 0.09755(5) 0.01703(11) Uani 1 1 d . . .
P P 0.64539(6) 0.67737(5) 0.26581(5) 0.01783(12) Uani 1 1 d . . .
N1 N 0.72237(19) 0.34199(16) 0.19665(16) 0.0158(3) Uani 1 1 d . . .
N2 N 0.2400(2) 0.0663(2) 0.34259(19) 0.0282(4) Uani 1 1 d . . .
O1 O 0.79613(16) 0.19976(14) 0.29216(14) 0.0194(3) Uani 1 1 d . . .
O2 O 1.0396(2) 0.53065(17) 0.20319(17) 0.0327(4) Uani 1 1 d . . .
O3 O 0.9694(2) 0.31571(16) 0.11967(17) 0.0307(4) Uani 1 1 d . . .
O4 O 0.74606(17) 0.64239(15) 0.37318(14) 0.0236(3) Uani 1 1 d . . .
O5 O 0.67656(18) 0.82670(14) 0.29621(15) 0.0239(3) Uani 1 1 d . . .
O6 O 0.47147(17) 0.63134(15) 0.24200(15) 0.0230(3) Uani 1 1 d . . .
O7 O 0.10990(19) 0.07405(18) 0.28219(19) 0.0390(4) Uani 1 1 d . . .
O8 O 0.2611(2) -0.03016(18) 0.3688(2) 0.0416(5) Uani 1 1 d . . .
O9 O 0.75710(17) 0.47990(15) 0.49967(15) 0.0248(3) Uani 1 1 d . . .
H9A H 0.7390 0.5235 0.4525 0.037 Uiso 1 1 calc R . .
C1 C 0.4315(2) 0.19971(19) 0.04782(19) 0.0160(4) Uani 1 1 d . . .
C2 C 0.2767(2) 0.1280(2) -0.0281(2) 0.0197(4) Uani 1 1 d . . .
H2A H 0.2108 0.1577 -0.0872 0.024 Uiso 1 1 calc R . .
C3 C 0.2198(2) 0.0110(2) -0.0158(2) 0.0222(4) Uani 1 1 d . . .
H3A H 0.1157 -0.0361 -0.0667 0.027 Uiso 1 1 calc R . .
C4 C 0.3144(3) -0.0360(2) 0.0700(2) 0.0221(4) Uani 1 1 d . . .
H4B H 0.2737 -0.1137 0.0772 0.026 Uiso 1 1 calc R . .
C5 C 0.4708(2) 0.0325(2) 0.1463(2) 0.0194(4) Uani 1 1 d . . .
H5A H 0.5361 0.0011 0.2039 0.023 Uiso 1 1 calc R . .
C6 C 0.5267(2) 0.1490(2) 0.13403(19) 0.0171(4) Uani 1 1 d . . .
C7 C 0.6851(2) 0.2311(2) 0.20927(19) 0.0171(4) Uani 1 1 d . . .
C8 C 0.9355(2) 0.3108(2) 0.3522(2) 0.0216(4) Uani 1 1 d . . .
H8A H 1.0218 0.2853 0.3409 0.026 Uiso 1 1 calc R . .
H8B H 0.9650 0.3497 0.4447 0.026 Uiso 1 1 calc R . .
C9 C 0.8894(2) 0.4057(2) 0.2801(2) 0.0190(4) Uani 1 1 d . . .
H9B H 0.9040 0.4885 0.3430 0.023 Uiso 1 1 calc R . .
C10 C 0.9752(2) 0.4267(2) 0.1982(2) 0.0210(4) Uani 1 1 d . . .
C11 C 1.0474(3) 0.3237(3) 0.0361(3) 0.0390(6) Uani 1 1 d . . .
H11A H 1.0356 0.2384 -0.0162 0.059 Uiso 1 1 calc R . .
H11B H 1.1560 0.3684 0.0888 0.059 Uiso 1 1 calc R . .
H11C H 1.0024 0.3695 -0.0196 0.059 Uiso 1 1 calc R . .
C12 C 0.8344(3) 0.9109(2) 0.3664(2) 0.0335(6) Uani 1 1 d . . .
H12A H 0.8338 0.9983 0.3769 0.050 Uiso 1 1 calc R . .
H12B H 0.8931 0.8874 0.3182 0.050 Uiso 1 1 calc R . .
H12C H 0.8811 0.9028 0.4506 0.050 Uiso 1 1 calc R . .
C13 C 0.3554(3) 0.6914(2) 0.1878(2) 0.0263(5) Uani 1 1 d . . .
H13A H 0.2576 0.6466 0.1822 0.039 Uiso 1 1 calc R . .
H13B H 0.3445 0.6878 0.1023 0.039 Uiso 1 1 calc R . .
H13C H 0.3865 0.7796 0.2430 0.039 Uiso 1 1 calc R . .
C14 C 0.6285(2) 0.3816(2) 0.4597(2) 0.0207(4) Uani 1 1 d . . .
C15 C 0.6465(3) 0.2799(2) 0.5066(2) 0.0230(5) Uani 1 1 d . . .
H15A H 0.7443 0.2819 0.5637 0.028 Uiso 1 1 calc R . .
C16 C 0.5189(3) 0.1765(2) 0.4680(2) 0.0237(5) Uani 1 1 d . . .
H16A H 0.5300 0.1079 0.4979 0.028 Uiso 1 1 calc R . .
C17 C 0.3740(2) 0.1763(2) 0.3839(2) 0.0217(4) Uani 1 1 d . . .
C18 C 0.3543(3) 0.2766(2) 0.3374(2) 0.0229(4) Uani 1 1 d . . .
H18A H 0.2559 0.2746 0.2815 0.027 Uiso 1 1 calc R . .
C19 C 0.4812(3) 0.3793(2) 0.3745(2) 0.0215(4) Uani 1 1 d . . .
H19A H 0.4692 0.4469 0.3431 0.026 Uiso 1 1 calc R . .
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
Pd C1 2.015(2) . ?
Pd N1 2.0543(19) . ?
Pd S 2.3239(11) 2_665 ?
Pd S 2.4617(14) . ?
S P 2.0645(12) . ?
S Pd 2.3239(11) 2_665 ?
P O4 1.4746(16) . ?
P O6 1.5665(19) . ?
P O5 1.5734(18) . ?
N1 C7 1.295(3) . ?
N1 C9 1.472(3) . ?
N2 O7 1.228(3) . ?
N2 O8 1.229(3) . ?
N2 C17 1.457(3) . ?
O1 C7 1.328(2) . ?
O1 C8 1.465(3) . ?
O2 C10 1.200(3) . ?
O3 C10 1.328(3) . ?
O3 C11 1.449(3) . ?
O5 C12 1.445(3) . ?
O6 C13 1.441(3) . ?
O9 C14 1.349(3) . ?
C1 C2 1.388(3) . ?
C1 C6 1.409(3) . ?
C2 C3 1.397(3) . ?
C3 C4 1.375(3) . ?
C4 C5 1.392(3) . ?
C5 C6 1.390(3) . ?
C6 C7 1.444(3) . ?
C8 C9 1.547(3) . ?
C9 C10 1.516(3) . ?
C14 C19 1.401(3) . ?
C14 C15 1.399(3) . ?
C15 C16 1.380(3) . ?
C16 C17 1.387(3) . ?
C17 C18 1.382(3) . ?
C18 C19 1.375(3) . ?
