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#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/07/7050786.cif $
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#
# 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_7050786
loop_
_publ_author_name
'Vila, Jose M.'
'Castro-Juiz, Samuel'
'Fernandez, Alberto'
'Fernandez, Jesus J.'
'Lopez-Torres, Margarita'
'Suarez, Antonio'
'Vazquez-Garcia, Digna'
_publ_section_title
;
Synthesis and Reactivity of Novel Tetranuclear Cyclometallated
Complexes Derived From [C,N,O] Terdentate Ligands. Crystal Structure of
[Pd{2,3,4-(MeO)3C6HC(H)=N[2-(O)C6H4]}(PPh3)]
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              398
_journal_page_last               404
_journal_paper_doi               10.1039/b110197h
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C34 H30 N O4 P Pd'
_chemical_formula_weight         653.96
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.171(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.4084(13)
_cell_length_b                   12.0132(5)
_cell_length_c                   18.3250(9)
_cell_measurement_temperature    293(2)
_cell_volume                     5875.0(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.479
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7050786
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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 0.122593(8) 0.019121(19) 0.136067(12) 0.03775(8) Uani 1 1 d . . .
P1 P 0.16908(3) -0.09040(6) 0.07772(4) 0.03666(18) Uani 1 1 d . . .
O1 O 0.11753(10) -0.3680(2) 0.30121(15) 0.0703(7) Uani 1 1 d . . .
O2 O 0.06573(10) -0.2646(2) 0.38791(13) 0.0714(7) Uani 1 1 d . . .
O3 O 0.03941(16) -0.0331(3) 0.35707(19) 0.1178(14) Uani 1 1 d . . .
O4 O 0.12452(9) 0.16444(18) 0.07330(12) 0.0544(6) Uani 1 1 d . . .
N1 N 0.08403(9) 0.1211(2) 0.18950(14) 0.0435(6) Uani 1 1 d . . .
C1 C 0.10873(11) -0.0905(2) 0.21253(16) 0.0414(7) Uani 1 1 d . . .
C3 C 0.10586(12) -0.2581(3) 0.28413(18) 0.0491(8) Uani 1 1 d . . .
C2 C 0.12062(12) -0.2013(3) 0.22638(17) 0.0474(8) Uani 1 1 d . . .
H2 H 0.1387 -0.2387 0.1968 0.057 Uiso 1 1 calc R . .
C4 C 0.07793(13) -0.2067(3) 0.32915(17) 0.0523(8) Uani 1 1 d . . .
C5 C 0.06563(13) -0.0948(3) 0.31741(18) 0.0561(9) Uani 1 1 d . . .
C6 C 0.08096(12) -0.0373(3) 0.25966(18) 0.0483(8) Uani 1 1 d . . .
C7 C 0.06927(13) 0.0790(3) 0.24481(18) 0.0538(8) Uani 1 1 d . . .
H7 H 0.0521 0.1206 0.2737 0.065 Uiso 1 1 calc R . .
C8 C 0.07970(11) 0.2315(3) 0.16202(17) 0.0456(7) Uani 1 1 d . . .
C9 C 0.05778(13) 0.3195(3) 0.1928(2) 0.0568(9) Uani 1 1 d . . .
H9 H 0.0444 0.3078 0.2344 0.068 Uiso 1 1 calc R . .
C10 C 0.05620(15) 0.4233(3) 0.1611(2) 0.0705(11) Uani 1 1 d . . .
H10 H 0.0423 0.4829 0.1817 0.085 Uiso 1 1 calc R . .
C11 C 0.07550(15) 0.4386(3) 0.0980(2) 0.0721(11) Uani 1 1 d . . .
H11 H 0.0734 0.5085 0.0756 0.087 Uiso 1 1 calc R . .
C12 C 0.09764(14) 0.3530(3) 0.0677(2) 0.0628(10) Uani 1 1 d . . .
H12 H 0.1103 0.3659 0.0256 0.075 Uiso 1 1 calc R . .
C13 C 0.10131(12) 0.2464(3) 0.09954(18) 0.0477(8) Uani 1 1 d . . .
C14 C 0.15538(16) -0.4181(3) 0.2711(2) 0.0786(12) Uani 1 1 d . . .
H14A H 0.1597 -0.4942 0.2873 0.118 Uiso 1 1 calc R . .
H14B H 0.1863 -0.3786 0.2881 0.118 Uiso 1 1 calc R . .
H14C H 0.1458 -0.4157 0.2173 0.118 Uiso 1 1 calc R . .
C15 C 0.02474(19) -0.3374(4) 0.3666(3) 0.1028(17) Uani 1 1 d . . .
H15A H 0.0186 -0.3739 0.4102 0.154 Uiso 1 1 calc R . .
H15B H 0.0321 -0.3920 0.3324 0.154 Uiso 1 1 calc R . .
H15C H -0.0044 -0.2959 0.3425 0.154 Uiso 1 1 calc R . .
C16 C 0.02694(18) -0.0567(4) 0.4205(2) 0.0947(15) Uani 1 1 d . . .
H16A H 0.0081 0.0040 0.4344 0.142 Uiso 1 1 calc R . .
H16B H 0.0567 -0.0684 0.4591 0.142 Uiso 1 1 calc R . .
H16C H 0.0069 -0.1230 0.4144 0.142 Uiso 1 1 calc R . .
C17 C 0.21394(11) -0.1805(2) 0.13902(16) 0.0405(7) Uani 1 1 d . . .
C18 C 0.22300(13) -0.2900(3) 0.12143(19) 0.0527(8) Uani 1 1 d . . .
H18 H 0.2048 -0.3212 0.0771 0.063 Uiso 1 1 calc R . .
C19 C 0.25903(15) -0.3533(3) 0.1697(2) 0.0692(11) Uani 1 1 d . . .
H19 H 0.2650 -0.4264 0.1575 0.083 Uiso 1 1 calc R . .
C20 C 0.28568(14) -0.3078(4) 0.2351(2) 0.0728(12) Uani 1 1 d . . .
H20 H 0.3097 -0.3503 0.2673 0.087 Uiso 1 1 calc R . .
C21 C 0.27721(14) -0.1989(4) 0.2538(2) 0.0690(11) Uani 1 1 d . . .
H21 H 0.2958 -0.1681 0.2980 0.083 Uiso 1 1 calc R . .
C22 C 0.24096(12) -0.1363(3) 0.20634(18) 0.0541(8) Uani 1 1 d . . .
H22 H 0.2346 -0.0639 0.2196 0.065 Uiso 1 1 calc R . .
C23 C 0.20801(11) -0.0101(2) 0.02803(16) 0.0404(7) Uani 1 1 d . . .
C24 C 0.25973(13) -0.0164(3) 0.0459(2) 0.0594(9) Uani 1 1 d . . .
H24 H 0.2757 -0.0661 0.0826 0.071 Uiso 1 1 calc R . .
C25 C 0.28799(14) 0.0501(4) 0.0101(2) 0.0770(12) Uani 1 1 d . . .
H25 H 0.3228 0.0450 0.0229 0.092 Uiso 1 1 calc R . .
C26 C 0.26538(16) 0.1238(3) -0.0445(2) 0.0700(11) Uani 1 1 d . . .
H26 H 0.2846 0.1699 -0.0676 0.084 Uiso 1 1 calc R . .
C27 C 0.21369(16) 0.1285(3) -0.0644(2) 0.0665(10) Uani 1 1 d . . .
H27 H 0.1980 0.1758 -0.1027 0.080 Uiso 1 1 calc R . .
C28 C 0.18517(13) 0.0637(3) -0.02802(19) 0.0562(9) Uani 1 1 d . . .
H28 H 0.1504 0.0693 -0.0410 0.067 Uiso 1 1 calc R . .
C29 C 0.13242(11) -0.1824(2) 0.00696(16) 0.0409(7) Uani 1 1 d . . .
C30 C 0.08640(13) -0.2197(3) 0.01529(18) 0.0548(9) Uani 1 1 d . . .
H30 H 0.0741 -0.1958 0.0559 0.066 Uiso 1 1 calc R . .
C31 C 0.05816(15) -0.2932(3) -0.0370(2) 0.0714(11) Uani 1 1 d . . .
H31 H 0.0270 -0.3175 -0.0316 0.086 Uiso 1 1 calc R . .
C32 C 0.07696(16) -0.3289(3) -0.0960(2) 0.0688(11) Uani 1 1 d . . .
H32 H 0.0587 -0.3791 -0.1302 0.083 Uiso 1 1 calc R . .
C33 C 0.12215(15) -0.2917(3) -0.1053(2) 0.0690(11) Uani 1 1 d . . .
H33 H 0.1342 -0.3160 -0.1461 0.083 Uiso 1 1 calc R . .
C34 C 0.15022(13) -0.2178(3) -0.05447(18) 0.0554(9) Uani 1 1 d . . .
H34 H 0.1808 -0.1920 -0.0614 0.066 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 N1 2.012(2) . ?
Pd1 C1 2.021(3) . ?
Pd1 O4 2.098(2) . ?
Pd1 P1 2.2624(8) . ?
P1 C17 1.821(3) . ?
P1 C29 1.822(3) . ?
P1 C23 1.828(3) . ?
O1 C3 1.377(4) . ?
O1 C14 1.416(5) . ?
O2 C4 1.385(4) . ?
O2 C15 1.407(5) . ?
O3 C16 1.316(5) . ?
O3 C5 1.354(4) . ?
O4 C13 1.321(4) . ?
N1 C7 1.278(4) . ?
N1 C8 1.414(4) . ?
C1 C2 1.381(4) . ?
C1 C6 1.426(4) . ?
C3 C4 1.391(5) . ?
C3 C2 1.395(4) . ?
C4 C5 1.391(5) . ?
C5 C6 1.406(4) . ?
C6 C7 1.446(5) . ?
C8 C9 1.396(4) . ?
C8 C13 1.415(4) . ?
C9 C10 1.372(5) . ?
C10 C11 1.390(6) . ?
C11 C12 1.373(5) . ?
C12 C13 1.401(5) . ?
C17 C18 1.390(4) . ?
C17 C22 1.391(4) . ?
C18 C19 1.392(5) . ?
C19 C20 1.368(5) . ?
C20 C21 1.384(6) . ?
C21 C22 1.384(5) . ?
C23 C24 1.382(4) . ?
C23 C28 1.393(4) . ?
C24 C25 1.379(5) . ?
C25 C26 1.372(5) . ?
C26 C27 1.381(5) . ?
C27 C28 1.377(5) . ?
C29 C30 1.379(4) . ?
C29 C34 1.391(4) . ?
C30 C31 1.399(5) . ?
C31 C32 1.369(5) . ?
C32 C33 1.364(5) . ?
C33 C34 1.386(5) . ?
