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#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/07/7050738.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_7050738
loop_
_publ_author_name
'Bianchini, C.'
'Lee, H.M.'
'Mantovani, Giuseppe'
'Meli, Andrea'
'Oberhauser, Werner'
_publ_section_title
;
Bis-alkoxycarbonylation of styrene by pyridinimine palladium catalysts
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              387
_journal_page_last               397
_journal_paper_doi               10.1039/b108804c
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C19 H16 F6 N2 O4 Pd'
_chemical_formula_weight         556.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 98.80(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   8.481(4)
_cell_length_b                   20.641(4)
_cell_length_c                   12.241(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2117.7(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.746
_refine_ls_R_factor_obs          0.0667
_refine_ls_wR_factor_obs         0.2114
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/n'
_cod_database_code               7050738
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pd1 Pd 1.12079(7) 0.11762(3) 0.24259(5) 0.0409(3) Uani 1 d . .
N1 N 0.9113(8) 0.1581(3) 0.1863(5) 0.0395(15) Uani 1 d . .
N2 N 1.0253(11) 0.1216(4) 0.3816(6) 0.055(2) Uani 1 d . .
O1 O 1.1949(9) 0.1087(3) 0.0946(6) 0.0580(17) Uani 1 d . .
O3 O 1.3400(7) 0.0835(3) 0.3093(6) 0.0562(16) Uani 1 d . .
O2 O 1.2802(10) 0.2107(4) 0.0947(6) 0.073(2) Uani 1 d . .
O4 O 1.2539(12) -0.0169(4) 0.2908(8) 0.092(3) Uani 1 d . .
C1 C 0.8182(11) 0.1680(4) 0.2571(6) 0.0420(19) Uani 1 d . .
C2 C 0.8822(10) 0.1474(4) 0.3706(7) 0.0429(18) Uani 1 d . .
C3 C 0.8063(13) 0.1553(5) 0.4604(8) 0.059(3) Uani 1 d . .
H3 H 0.7078 0.1760 0.4517 0.056(10) Uiso 1 calc R .
C4 C 0.8720(15) 0.1332(6) 0.5631(8) 0.068(3) Uani 1 d . .
H4 H 0.8182 0.1367 0.6236 0.056(10) Uiso 1 calc R .
C5 C 1.0248(16) 0.1051(7) 0.5725(9) 0.076(3) Uani 1 d . .
H5 H 1.0748 0.0906 0.6411 0.056(10) Uiso 1 calc R .
C6 C 1.1025(16) 0.0988(6) 0.4800(8) 0.072(3) Uani 1 d . .
H6 H 1.2028 0.0798 0.4855 0.056(10) Uiso 1 calc R .
C7 C 0.9427(14) 0.2919(5) 0.1339(9) 0.063(3) Uani 1 d . .
H7A H 1.0102 0.2718 0.1946 0.081(12) Uiso 1 calc R .
H7B H 0.8500 0.3095 0.1593 0.081(12) Uiso 1 calc R .
H7C H 1.0002 0.3261 0.1042 0.081(12) Uiso 1 calc R .
C8 C 0.8107(15) 0.0612(5) 0.0222(9) 0.068(3) Uani 1 d . .
H8A H 0.8953 0.0492 0.0800 0.081(12) Uiso 1 calc R .
H8B H 0.8147 0.0343 -0.0413 0.081(12) Uiso 1 calc R .
H8C H 0.7098 0.0554 0.0474 0.081(12) Uiso 1 calc R .
C9 C 0.6568(11) 0.1961(6) 0.2299(8) 0.059(3) Uani 1 d . .
H9A H 0.6465 0.2320 0.2782 0.081(12) Uiso 1 calc R .
H9B H 0.5786 0.1638 0.2393 0.081(12) Uiso 1 calc R .
H9C H 0.6404 0.2108 0.1546 0.081(12) Uiso 1 calc R .
C10 C 1.2596(9) 0.1557(5) 0.0554(7) 0.048(2) Uani 1 d . .
C11 C 1.3172(16) 0.1405(7) -0.0527(9) 0.076(3) Uani 1 d . .
C12 C 1.3545(12) 0.0233(5) 0.3069(8) 0.053(2) Uani 1 d . .
C13 C 1.5265(15) 0.0003(6) 0.3250(12) 0.077(3) Uani 1 d . .
C1,1 C 0.8736(9) 0.1775(4) 0.0715(6) 0.0368(17) Uani 1 d . .
C2,1 C 0.8920(10) 0.2422(4) 0.0453(7) 0.0436(19) Uani 1 d . .
C3,1 C 0.8622(10) 0.2587(5) -0.0658(8) 0.053(2) Uani 1 d . .
H3,1 H 0.8729 0.3017 -0.0865 0.056(10) Uiso 1 calc R .
C4,1 C 0.8174(11) 0.2130(6) -0.1454(8) 0.059(3) Uani 1 d . .
H4,1 H 0.7970 0.2251 -0.2194 0.056(10) Uiso 1 calc R .
C5,1 C 0.8025(12) 0.1496(6) -0.1166(8) 0.063(3) Uani 1 d . .
H5,1 H 0.7735 0.1191 -0.1720 0.056(10) Uiso 1 calc R .
C6,1 C 0.8293(11) 0.1292(4) -0.0076(7) 0.048(2) Uani 1 d . .
F1 F 1.1999(12) 0.1282(9) -0.1296(7) 0.200(8) Uani 1 d . .
F2 F 1.4158(14) 0.0938(6) -0.0450(9) 0.140(4) Uani 1 d . .
F3 F 1.3962(17) 0.1860(6) -0.0867(10) 0.163(5) Uani 1 d . .
F4 F 1.6102(12) 0.0238(7) 0.4163(12) 0.164(5) Uani 1 d . .
F5 F 1.6154(12) 0.0286(7) 0.2567(11) 0.167(6) Uani 1 d . .
F6 F 1.5485(14) -0.0576(4) 0.3224(16) 0.200(7) Uani 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
Pd1 N1 1.989(7) . ?
Pd1 N2 1.995(9) . ?
Pd1 O1 2.014(7) . ?
Pd1 O3 2.039(6) . ?
N1 C1 1.275(10) . ?
N1 C1,1 1.449(9) . ?
N2 C2 1.313(13) . ?
N2 C6 1.364(12) . ?
O1 C10 1.247(12) . ?
O3 C12 1.250(12) . ?
O2 C10 1.233(12) . ?
O4 C12 1.185(13) . ?
C1 C2 1.475(11) . ?
C1 C9 1.478(12) . ?
C2 C3 1.365(12) . ?
C3 C4 1.373(15) . ?
C4 C5 1.409(18) . ?
C5 C6 1.401(16) . ?
C7 C2,1 1.506(13) . ?
C8 C6,1 1.466(13) . ?
C10 C11 1.512(14) . ?
C11 F3 1.261(16) . ?
C11 F2 1.270(16) . ?
C11 F1 1.286(16) . ?
C12 C13 1.517(15) . ?
C13 F6 1.210(14) . ?
C13 F4 1.320(17) . ?
C13 F5 1.343(16) . ?
C1,1 C2,1 1.388(12) . ?
C1,1 C6,1 1.400(12) . ?
C2,1 C3,1 1.387(13) . ?
C3,1 C4,1 1.369(15) . ?
C4,1 C5,1 1.366(16) . ?
C5,1 C6,1 1.384(13) . ?
