#------------------------------------------------------------------------------
#$Date: 2018-08-17 01:03:17 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061053.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_4061053
loop_
_publ_author_name
'Kang, Myeongsoon'
'Sen, Ayusman'
_publ_section_title
;
 Reaction of Palladium 1,5-Cyclooctadiene Alkyl Chloride with Norbornene
 Derivatives: Relevance to Metal-Catalyzed Addition Polymerization
 of Functionalized Norbornenes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5396
_journal_page_last               5398
_journal_paper_doi               10.1021/om049449h
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C19 H29 Cl O2 Pd'
_chemical_formula_weight         431.27
_chemical_name_common            (COD)Pd(Cl)(2-Me-5-endo-ethylester-norbornanyl)
_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                105.751(3)
_cell_angle_beta                 90.578(4)
_cell_angle_gamma                109.872(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0473(17)
_cell_length_b                   10.216(2)
_cell_length_c                   12.347(3)
_cell_measurement_temperature    95(2)
_cell_volume                     912.9(3)
_diffrn_ambient_temperature      95(2)
_exptl_crystal_density_diffrn    1.569
_cod_depositor_comments
;
 Updating bibliography.

 Antanas Vaitkus,
 2017-07-07

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_original_sg_symbol_H-M      'P 1'
_cod_database_code               4061053
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
Pd1 Pd 0.549958(18) 0.628210(14) 0.815785(11) 0.01282(6) Uani 1 1 d . . .
Cl1 Cl 0.84016(6) 0.70595(5) 0.90527(4) 0.02010(11) Uani 1 1 d . . .
C12 C 0.6677(3) 0.2247(2) 0.54109(19) 0.0217(4) Uani 1 1 d . . .
H12A H 0.7397 0.1615 0.5227 0.026 Uiso 1 1 calc R . .
H12B H 0.5914 0.2093 0.4720 0.026 Uiso 1 1 calc R . .
C2 C 0.2663(3) 0.5228(2) 0.81141(18) 0.0169(4) Uani 1 1 d . . .
H2 H 0.2236 0.4149 0.7765 0.020 Uiso 1 1 calc R . .
C1 C 0.2944(3) 0.6003(2) 0.73238(17) 0.0157(4) Uani 1 1 d . . .
H1 H 0.2685 0.5376 0.6519 0.019 Uiso 1 1 calc R . .
C9 C 0.5564(3) 0.4483(2) 0.69062(16) 0.0138(4) Uani 1 1 d . . .
H9 H 0.4316 0.3915 0.6542 0.017 Uiso 1 1 calc R . .
C14 C 0.6736(3) 0.4813(2) 0.59412(17) 0.0155(4) Uani 1 1 d . . .
H14 H 0.5936 0.4429 0.5214 0.019 Uiso 1 1 calc R . .
C5 C 0.4856(3) 0.7998(2) 0.97479(18) 0.0193(4) Uani 1 1 d . . .
H5 H 0.5698 0.8336 1.0452 0.023 Uiso 1 1 calc R . .
C17 C 0.3567(3) 0.1356(2) 0.60413(18) 0.0177(4) Uani 1 1 d . . .
C7 C 0.4405(3) 0.8787(2) 0.79985(18) 0.0211(4) Uani 1 1 d . . .
H7A H 0.5163 0.8941 0.7385 0.025 Uiso 1 1 calc R . .
H7B H 0.4076 0.9659 0.8284 0.025 Uiso 1 1 calc R . .
C6 C 0.5487(3) 0.8665(2) 0.89489(18) 0.0196(4) Uani 1 1 d . . .
H6 H 0.6694 0.9439 0.9176 0.024 Uiso 1 1 calc R . .
C15 C 0.8211(3) 0.3953(2) 0.71467(18) 0.0192(4) Uani 1 1 d . . .
H15A H 0.8799 0.3283 0.7256 0.023 Uiso 1 1 calc R . .
H15B H 0.8884 0.4958 0.7621 0.023 Uiso 1 1 calc R . .
C11 C 0.5543(3) 0.1937(2) 0.63859(18) 0.0176(4) Uani 1 1 d . . .
H11 H 0.5856 0.1213 0.6670 0.021 Uiso 1 1 calc R . .
C16 C 0.7850(3) 0.6411(2) 0.60858(18) 0.0202(4) Uani 1 1 d . . .
H16A H 0.8702 0.6792 0.6769 0.030 Uiso 1 1 calc R . .
H16B H 0.7067 0.6977 0.6158 0.030 Uiso 1 1 calc R . .
H16C H 0.8496 0.6488 0.5424 0.030 Uiso 1 1 calc R . .
C4 C 0.2926(3) 0.7326(2) 0.99054(17) 0.0208(4) Uani 1 1 d . . .
H4A H 0.2230 0.7814 0.9610 0.025 Uiso 1 1 calc R . .
H4B H 0.2809 0.7488 1.0724 0.025 Uiso 1 1 calc R . .
C10 C 0.6234(3) 0.3439(2) 0.73229(17) 0.0155(4) Uani 1 1 d . . .
H10 H 0.5984 0.3397 0.8107 0.019 Uiso 1 1 calc R . .
C13 C 0.7868(3) 0.3849(2) 0.58948(18) 0.0188(4) Uani 1 1 d . . .
H13 H 0.8972 0.4141 0.5517 0.023 Uiso 1 1 calc R . .
C8 C 0.2691(3) 0.7457(2) 0.74923(17) 0.0180(4) Uani 1 1 d . . .
H8A H 0.1758 0.7507 0.8001 0.022 Uiso 1 1 calc R . .
H8B H 0.2270 0.7504 0.6753 0.022 Uiso 1 1 calc R . .
C3 C 0.2153(3) 0.5679(2) 0.92938(18) 0.0204(4) Uani 1 1 d . . .
H3A H 0.2549 0.5165 0.9759 0.024 Uiso 1 1 calc R . .
H3B H 0.0840 0.5352 0.9250 0.024 Uiso 1 1 calc R . .
O1 O 0.2660(2) 0.11698(17) 0.69361(13) 0.0225(3) Uani 1 1 d . . .
O2 O 0.2852(2) 0.10965(17) 0.51098(13) 0.0242(3) Uani 1 1 d . . .
C18 C 0.0730(3) 0.0638(3) 0.6696(2) 0.0276(5) Uani 1 1 d . . .
H18A H 0.0300 -0.0343 0.6142 0.033 Uiso 1 1 calc R . .
H18B H 0.0366 0.1300 0.6374 0.033 Uiso 1 1 calc R . .
C19 C -0.0040(4) 0.0581(3) 0.7791(2) 0.0376(6) Uani 1 1 d . . .
H19A H 0.0303 -0.0097 0.8092 0.056 Uiso 1 1 calc R . .
H19B H -0.1339 0.0249 0.7659 0.056 Uiso 1 1 calc R . .
H19C H 0.0414 0.1554 0.8338 0.056 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
Pd1 C9 2.0717(19) . ?
Pd1 C2 2.161(2) . ?
Pd1 C1 2.184(2) . ?
Pd1 Cl1 2.3486(7) . ?
Pd1 C6 2.367(2) . ?
Pd1 C5 2.442(2) . ?
C12 C13 1.531(3) . ?
C12 C11 1.554(3) . ?
C2 C1 1.390(3) . ?
C2 C3 1.509(3) . ?
C1 C8 1.526(3) . ?
C9 C10 1.542(3) . ?
C9 C14 1.565(3) . ?
C14 C16 1.531(3) . ?
C14 C13 1.544(3) . ?
C5 C6 1.354(3) . ?
C5 C4 1.508(3) . ?
C17 O2 1.201(3) . ?
C17 O1 1.351(3) . ?
C17 C11 1.507(3) . ?
C7 C6 1.511(3) . ?
C7 C8 1.545(3) . ?
C15 C10 1.535(3) . ?
C15 C13 1.536(3) . ?
C11 C10 1.564(3) . ?
C4 C3 1.542(3) . ?
O1 C18 1.458(3) . ?
C18 C19 1.500(3) . ?
