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#$Date: 2019-10-02 15:09:40 +0300 (Wed, 02 Oct 2019) $
#$Revision: 219030 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/14/4061445.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_4061445
loop_
_publ_author_name
'Oberbeckmann-Winter, Nicola'
'Braunstein, Pierre'
'Welter, Richard'
_publ_section_title
;
 Palladium Phosphino-Iminolate Complexes as Metalloligands for Coinage Metals:
 A Versatile, Ambivalent Behavior
;
_journal_coden_ASTM              ORGND7
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3149
_journal_page_last               3157
_journal_paper_doi               10.1021/om050156d
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C23 H26 N2 O P Pd, C F3 S O3'
_chemical_formula_sum            'C24 H26 F3 N2 O4 P Pd S'
_chemical_formula_weight         632.90
_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                80.986(5)
_cell_angle_beta                 73.696(5)
_cell_angle_gamma                78.136(5)
_cell_formula_units_Z            2
_cell_length_a                   9.2580(10)
_cell_length_b                   10.1990(10)
_cell_length_c                   14.834(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1308.3(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.607
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_database_code               4061445
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 -0.04253(2) 0.481360(18) 0.314979(13) 0.02073(7) Uani 1 1 d . . .
P P 0.14067(7) 0.33679(6) 0.23274(5) 0.02058(15) Uani 1 1 d . . .
S S 0.42195(8) 0.32864(7) -0.11134(5) 0.03385(18) Uani 1 1 d . . .
C19 C 0.4251(3) 0.3522(3) 0.25485(19) 0.0293(6) Uani 1 1 d . . .
H19 H 0.4201 0.4325 0.2128 0.035 Uiso 1 1 calc . . .
N1 N -0.2080(2) 0.6243(2) 0.39677(14) 0.0208(5) Uani 1 1 d . . .
O1 O 0.02994(19) 0.61839(17) 0.19305(12) 0.0271(4) Uani 1 1 d . . .
C20 C 0.5474(3) 0.3116(3) 0.2947(2) 0.0380(7) Uani 1 1 d . . .
H20 H 0.6253 0.3651 0.2811 0.046 Uiso 1 1 calc . . .
C2 C -0.0985(3) 0.2163(3) 0.43816(18) 0.0249(6) Uani 1 1 d . . .
H2 H -0.0466 0.1683 0.3851 0.030 Uiso 1 1 calc . . .
N2 N 0.1992(2) 0.4402(2) 0.13319(16) 0.0255(5) Uani 1 1 d . . .
O3 O 0.4269(2) 0.3315(2) -0.01519(14) 0.0446(6) Uani 1 1 d . . .
C10 C 0.1317(3) 0.5702(3) 0.12562(18) 0.0242(6) Uani 1 1 d . . .
C18 C 0.3092(3) 0.2754(2) 0.27616(17) 0.0222(5) Uani 1 1 d . . .
C1 C -0.1132(2) 0.3558(2) 0.42865(17) 0.0201(5) Uani 1 1 d . . .
C12 C 0.0940(3) 0.1945(3) 0.19524(18) 0.0233(5) Uani 1 1 d . . .
C4 C -0.2344(3) 0.2130(3) 0.60244(19) 0.0334(7) Uani 1 1 d . . .
H4 H -0.2744 0.1642 0.6612 0.040 Uiso 1 1 calc . . .
C6 C -0.1929(3) 0.4233(3) 0.50921(18) 0.0233(6) Uani 1 1 d . . .
F2 F 0.4368(2) 0.06815(19) -0.07034(14) 0.0623(6) Uani 1 1 d . . .
F3 F 0.3464(3) 0.1476(2) -0.18868(14) 0.0682(6) Uani 1 1 d . . .
O2 O 0.3097(2) 0.4306(2) -0.14321(16) 0.0491(6) Uani 1 1 d . . .
C9 C -0.1708(3) 0.7613(3) 0.3733(2) 0.0327(7) Uani 1 1 d . . .
H9A H -0.0690 0.7600 0.3814 0.049 Uiso 1 1 calc . . .
H9B H -0.2465 0.8220 0.4154 0.049 Uiso 1 1 calc . . .
H9C H -0.1722 0.7929 0.3076 0.049 Uiso 1 1 calc . . .
C23 C 0.3194(3) 0.1578(3) 0.33713(19) 0.0290(6) Uani 1 1 d . . .
H23 H 0.2402 0.1055 0.3526 0.035 Uiso 1 1 calc . . .
C7 C -0.2072(3) 0.5746(3) 0.49665(18) 0.0250(6) Uani 1 1 d . . .
H7A H -0.3030 0.6151 0.5398 0.030 Uiso 1 1 calc . . .
H7B H -0.1204 0.6008 0.5120 0.030 Uiso 1 1 calc . . .
C13 C -0.0539(3) 0.2052(3) 0.1872(2) 0.0316(6) Uani 1 1 d . . .
H13 H -0.1245 0.2863 0.1994 0.038 Uiso 1 1 calc . . .
C3 C -0.1586(3) 0.1460(3) 0.5239(2) 0.0307(6) Uani 1 1 d . . .
H3 H -0.1474 0.0507 0.5288 0.037 Uiso 1 1 calc . . .
C17 C 0.1968(3) 0.0763(3) 0.1757(2) 0.0325(7) Uani 1 1 d . . .
H17 H 0.2992 0.0689 0.1791 0.039 Uiso 1 1 calc . . .
F1 F 0.2087(2) 0.1797(2) -0.04898(15) 0.0678(6) Uani 1 1 d . . .
C15 C 0.0027(3) -0.0199(3) 0.1447(2) 0.0384(7) Uani 1 1 d . . .
H15 H -0.0290 -0.0939 0.1285 0.046 Uiso 1 1 calc . . .
O4 O 0.5698(2) 0.3074(2) -0.17638(14) 0.0476(6) Uani 1 1 d . . .
C14 C -0.0987(3) 0.0983(3) 0.1616(2) 0.0392(7) Uani 1 1 d . . .
H14 H -0.1997 0.1064 0.1556 0.047 Uiso 1 1 calc . . .
C5 C -0.2513(3) 0.3522(3) 0.59441(19) 0.0297(6) Uani 1 1 d . . .
H5 H -0.3036 0.3990 0.6480 0.036 Uiso 1 1 calc . . .
C11 C 0.1830(3) 0.6534(3) 0.03489(19) 0.0325(7) Uani 1 1 d . . .
H11A H 0.1152 0.7409 0.0349 0.049 Uiso 1 1 calc . . .
H11B H 0.1799 0.6071 -0.0175 0.049 Uiso 1 1 calc . . .
H11C H 0.2877 0.6670 0.0273 0.049 Uiso 1 1 calc . . .
C21 C 0.5565(3) 0.1930(3) 0.3545(2) 0.0405(8) Uani 1 1 d . . .
H21 H 0.6415 0.1649 0.3811 0.049 Uiso 1 1 calc . . .
C8 C -0.3610(3) 0.6253(3) 0.3842(2) 0.0317(7) Uani 1 1 d . . .
H8A H -0.3856 0.5342 0.4002 0.047 Uiso 1 1 calc . . .
H8B H -0.3618 0.6562 0.3183 0.047 Uiso 1 1 calc . . .
H8C H -0.4372 0.6864 0.4257 0.047 Uiso 1 1 calc . . .
C16 C 0.1504(3) -0.0305(3) 0.1514(2) 0.0400(7) Uani 1 1 d . . .
H16 H 0.2206 -0.1119 0.1392 0.048 Uiso 1 1 calc . . .
C24 C 0.3504(4) 0.1733(3) -0.1042(2) 0.0408(7) Uani 1 1 d . . .
C22 C 0.4436(3) 0.1155(3) 0.3758(2) 0.0373(7) Uani 1 1 d . . .
H22 H 0.4506 0.0340 0.4164 0.045 Uiso 1 1 calc . . .
H1 H 0.260(3) 0.412(2) 0.0916(18) 0.015(7) Uiso 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
Pd C1 1.990(2) . ?
Pd N1 2.1295(18) . ?
Pd O1 2.1418(18) . ?
Pd P 2.2164(6) . ?
P N2 1.699(2) . ?
P C12 1.803(3) . ?
P C18 1.811(2) . ?
S O4 1.4329(19) . ?
S O2 1.436(2) . ?
S O3 1.445(2) . ?
S C24 1.817(3) . ?
C19 C20 1.382(4) . ?
C19 C18 1.393(4) . ?
C19 H19 0.9500 . ?
N1 C9 1.473(3) . ?
N1 C8 1.478(3) . ?
N1 C7 1.490(3) . ?
O1 C10 1.251(3) . ?
C20 C21 1.386(4) . ?
C20 H20 0.9500 . ?
C2 C3 1.387(4) . ?
C2 C1 1.390(3) . ?
C2 H2 0.9500 . ?
N2 C10 1.347(3) . ?
N2 H1 0.76(2) . ?
C10 C11 1.485(4) . ?
C18 C23 1.388(4) . ?
C1 C6 1.414(3) . ?
C12 C13 1.387(3) . ?
C12 C17 1.388(3) . ?
C4 C3 1.381(4) . ?
C4 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C6 C5 1.381(4) . ?
C6 C7 1.507(4) . ?
F2 C24 1.321(3) . ?
F3 C24 1.332(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C23 C22 1.387(4) . ?
C23 H23 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C13 C14 1.382(4) . ?
C13 H13 0.9500 . ?
C3 H3 0.9500 . ?
C17 C16 1.380(4) . ?
C17 H17 0.9500 . ?
F1 C24 1.332(3) . ?
C15 C14 1.376(4) . ?
C15 C16 1.380(4) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C5 H5 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C22 1.376(4) . ?
C21 H21 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C16 H16 0.9500 . ?
C22 H22 0.9500 . ?
