#------------------------------------------------------------------------------
#$Date: 2019-10-02 09:42:19 +0300 (Wed, 02 Oct 2019) $
#$Revision: 219002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/01/4100165.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_4100165
loop_
_publ_author_name
'Yamashita, Makoto'
'Goto, Kei'
'Kawashima, Takayuki'
_publ_section_title
;
 Fixation of Both O2 and CO2 from Air by a Crystalline Palladium Complex
 Bearing N-Heterocyclic Carbene Ligands
;
_journal_coden_ASTM              JACSAT
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7294
_journal_page_last               7295
_journal_paper_doi               10.1021/ja051054h
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C102 H102 Cl2 N4 O4 Pd'
_chemical_formula_weight         1625.18
_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                90.0000(11)
_cell_angle_beta                 125.4099(17)
_cell_angle_gamma                90.0000(11)
_cell_formula_units_Z            4
_cell_length_a                   32.121(15)
_cell_length_b                   13.230(5)
_cell_length_c                   25.781(12)
_cell_measurement_temperature    120(2)
_cell_volume                     8929(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.209
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100165
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 0.0000 -0.01877(9) 0.2500 0.0569(5) Uani 1 2 d S . .
C1 C 0.0002(3) 0.0835(6) 0.3061(4) 0.036(3) Uani 1 1 d . . .
N1 N -0.0299(3) 0.1615(6) 0.2979(3) 0.035(2) Uani 1 1 d . . .
C2 C -0.0135(3) 0.2039(7) 0.3555(4) 0.042(3) Uani 1 1 d . . .
H1 H -0.0288 0.2590 0.3623 0.051 Uiso 1 1 calc R . .
C3 C 0.0280(4) 0.1527(7) 0.3999(4) 0.038(3) Uani 1 1 d . . .
H2 H 0.0481 0.1653 0.4444 0.046 Uiso 1 1 calc R . .
N2 N 0.0361(3) 0.0802(5) 0.3705(3) 0.037(2) Uani 1 1 d . . .
C4 C -0.0761(3) 0.1963(6) 0.2399(4) 0.029(2) Uani 1 1 d . . .
C5 C -0.0760(3) 0.2410(7) 0.1910(4) 0.032(2) Uani 1 1 d . . .
H3 H -0.0453 0.2448 0.1936 0.038 Uiso 1 1 calc R . .
C6 C -0.1220(4) 0.2803(7) 0.1378(4) 0.040(3) Uani 1 1 d . . .
C7 C -0.1658(4) 0.2796(7) 0.1366(4) 0.038(2) Uani 1 1 d . . .
H4 H -0.1967 0.3057 0.1004 0.045 Uiso 1 1 calc R . .
C8 C -0.1654(3) 0.2417(7) 0.1871(4) 0.037(2) Uani 1 1 d . . .
C9 C -0.1199(3) 0.1969(6) 0.2383(4) 0.034(2) Uani 1 1 d . . .
H5 H -0.1193 0.1666 0.2721 0.041 Uiso 1 1 calc R . .
C10 C -0.1220(4) 0.3311(9) 0.0853(5) 0.045(3) Uani 1 1 d . . .
C11 C -0.1465(4) 0.2872(10) 0.0262(5) 0.057(3) Uani 1 1 d . . .
C12 C -0.1453(5) 0.3295(14) -0.0199(6) 0.083(5) Uani 1 1 d . . .
H6 H -0.1623 0.2983 -0.0605 0.100 Uiso 1 1 calc R . .
C13 C -0.1192(7) 0.4181(19) -0.0082(7) 0.124(7) Uani 1 1 d . . .
H7 H -0.1172 0.4458 -0.0407 0.148 Uiso 1 1 calc R . .
C14 C -0.0954(5) 0.4691(13) 0.0496(7) 0.099(6) Uani 1 1 d . . .
H8 H -0.0790 0.5321 0.0557 0.119 Uiso 1 1 calc R . .
C15 C -0.0963(4) 0.4249(10) 0.0995(5) 0.069(4) Uani 1 1 d . . .
C16 C -0.1760(5) 0.1934(10) 0.0088(5) 0.074(4) Uani 1 1 d . . .
H9 H -0.1794 0.1630 -0.0281 0.112 Uiso 1 1 calc R . .
H10 H -0.2100 0.2082 -0.0018 0.112 Uiso 1 1 calc R . .
H11 H -0.1583 0.1461 0.0447 0.112 Uiso 1 1 calc R . .
C17 C -0.0751(5) 0.4788(10) 0.1604(6) 0.083(4) Uani 1 1 d . . .
H12 H -0.1007 0.4802 0.1698 0.125 Uiso 1 1 calc R . .
H13 H -0.0662 0.5481 0.1570 0.125 Uiso 1 1 calc R . .
H14 H -0.0444 0.4436 0.1948 0.125 Uiso 1 1 calc R . .
C18 C -0.2098(3) 0.2497(8) 0.1904(4) 0.040(3) Uani 1 1 d . . .
C19 C -0.2232(4) 0.3437(8) 0.2010(4) 0.042(3) Uani 1 1 d . . .
C20 C -0.2621(4) 0.3510(9) 0.2076(5) 0.055(3) Uani 1 1 d . . .
H15 H -0.2706 0.4154 0.2154 0.066 Uiso 1 1 calc R . .
C21 C -0.2900(4) 0.2665(11) 0.2032(5) 0.059(3) Uani 1 1 d . . .
H16 H -0.3172 0.2740 0.2076 0.071 Uiso 1 1 calc R . .
C22 C -0.2778(4) 0.1702(11) 0.1924(4) 0.060(3) Uani 1 1 d . . .
H17 H -0.2962 0.1120 0.1901 0.072 Uiso 1 1 calc R . .
C23 C -0.2369(4) 0.1624(9) 0.1850(5) 0.050(3) Uani 1 1 d . . .
C24 C -0.1939(4) 0.4380(8) 0.2066(5) 0.060(3) Uani 1 1 d . . .
H18 H -0.2081 0.4652 0.1641 0.090 Uiso 1 1 calc R . .
H19 H -0.1578 0.4209 0.2274 0.090 Uiso 1 1 calc R . .
H20 H -0.1968 0.4887 0.2321 0.090 Uiso 1 1 calc R . .
C25 C -0.2255(5) 0.0617(10) 0.1728(6) 0.083(4) Uani 1 1 d . . .
H21 H -0.2183 0.0664 0.1408 0.125 Uiso 1 1 calc R . .
H22 H -0.2550 0.0173 0.1572 0.125 Uiso 1 1 calc R . .
H23 H -0.1957 0.0340 0.2124 0.125 Uiso 1 1 calc R . .
C26 C 0.0747(3) 0.0028(6) 0.4052(4) 0.031(2) Uani 1 1 d . . .
C27 C 0.0739(3) -0.0513(7) 0.4494(4) 0.039(3) Uani 1 1 d . . .
H24 H 0.0487 -0.0374 0.4567 0.047 Uiso 1 1 calc R . .
C28 C 0.1096(3) -0.1266(6) 0.4838(4) 0.032(2) Uani 1 1 d . . .
C29 C 0.1461(4) -0.1456(6) 0.4725(4) 0.037(3) Uani 1 1 d . . .
H25 H 0.1704 -0.1977 0.4957 0.044 Uiso 1 1 calc R . .
C30 C 0.1480(4) -0.0907(7) 0.4285(4) 0.037(2) Uani 1 1 d . . .
C31 C 0.1107(3) -0.0154(7) 0.3928(4) 0.034(2) Uani 1 1 d . . .
H26 H 0.1103 0.0219 0.3611 0.041 Uiso 1 1 calc R . .
C32 C 0.1888(4) -0.1137(7) 0.4191(4) 0.041(3) Uani 1 1 d . . .
C33 C 0.2395(5) -0.0890(8) 0.4656(5) 0.058(3) Uani 1 1 d . . .
C34 C 0.2762(5) -0.1144(10) 0.4565(6) 0.069(4) Uani 1 1 d . . .
H27 H 0.3107 -0.0962 0.4882 0.083 Uiso 1 1 calc R . .
C35 C 0.2654(8) -0.1642(12) 0.4043(9) 0.098(6) Uani 1 1 d . . .
H28 H 0.2916 -0.1795 0.3990 0.118 Uiso 1 1 calc R . .
C36 C 0.2155(8) -0.1925(9) 0.3590(7) 0.083(5) Uani 1 1 d . . .
H29 H 0.2076 -0.2297 0.3228 0.100 Uiso 1 1 calc R . .
C37 C 0.1766(5) -0.1676(8) 0.3651(5) 0.054(3) Uani 1 1 d . . .
C38 C 0.2550(4) -0.0362(10) 0.5265(5) 0.070(4) Uani 1 1 d . . .
H30 H 0.2802 -0.0776 0.5632 0.104 Uiso 1 1 calc R . .
H31 H 0.2249 -0.0265 0.5267 0.104 Uiso 1 1 calc R . .
H32 H 0.2701 0.0297 0.5291 0.104 Uiso 1 1 calc R . .
C39 C 0.1235(6) -0.2006(10) 0.3174(6) 0.087(5) Uani 1 1 d . . .
H33 H 0.1107 -0.2365 0.3387 0.130 Uiso 1 1 calc R . .
H34 H 0.1225 -0.2457 0.2865 0.130 Uiso 1 1 calc R . .
H35 H 0.1020 -0.1413 0.2952 0.130 Uiso 1 1 calc R . .
C40 C 0.1091(3) -0.1904(7) 0.5324(4) 0.036(2) Uani 1 1 d . . .
C41 C 0.0730(4) -0.2650(7) 0.5105(4) 0.048(3) Uani 1 1 d . . .
C42 C 0.0742(4) -0.3261(8) 0.5561(5) 0.057(3) Uani 1 1 d . . .
H36 H 0.0488 -0.3764 0.5427 0.068 Uiso 1 1 calc R . .
C43 C 0.1119(4) -0.3135(8) 0.6199(5) 0.051(3) Uani 1 1 d . . .
H37 H 0.1136 -0.3569 0.6504 0.061 Uiso 1 1 calc R . .
C44 C 0.1463(4) -0.2388(8) 0.6386(5) 0.045(3) Uani 1 1 d . . .
H38 H 0.1719 -0.2308 0.6829 0.054 Uiso 1 1 calc R . .
C45 C 0.1468(3) -0.1740(7) 0.5978(4) 0.037(3) Uani 1 1 d . . .
C46 C 0.0322(5) -0.2824(8) 0.4413(5) 0.079(4) Uani 1 1 d . . .
H39 H 0.0053 -0.2314 0.4260 0.118 Uiso 1 1 calc R . .
H40 H 0.0175 -0.3499 0.4355 0.118 Uiso 1 1 calc R . .
H41 H 0.0469 -0.2772 0.4172 0.118 Uiso 1 1 calc R . .
C47 C 0.1864(4) -0.0934(8) 0.6202(5) 0.063(4) Uani 1 1 d . . .
H42 H 0.2034 -0.0816 0.6658 0.094 Uiso 1 1 calc R . .
H43 H 0.1702 -0.0308 0.5967 0.094 Uiso 1 1 calc R . .
H44 H 0.2118 -0.1151 0.6128 0.094 Uiso 1 1 calc R . .
O1 O 0.0092(5) -0.1416(10) 0.2949(6) 0.038(3) Uiso 0.50 1 d P . .
C48 C 0.0099(8) -0.2241(12) 0.2680(7) 0.029(5) Uiso 0.50 1 d P . .
O3 O 0.0091(5) -0.2203(10) 0.2162(6) 0.040(4) Uiso 0.50 1 d P . .
O4 O 0.0112(5) -0.1231(9) 0.1962(6) 0.035(3) Uiso 0.50 1 d P . .
C49 C -0.0693(5) 0.5872(9) 0.2979(6) 0.080(4) Uani 1 1 d . . .
H45 H -0.0426 0.6366 0.3072 0.096 Uiso 1 1 calc R . .
H46 H -0.0943 0.5831 0.2512 0.096 Uiso 1 1 calc R . .
Cl1 Cl -0.04118(12) 0.4689(3) 0.32715(18) 0.0906(12) Uani 1 1 d . . .
Cl2 Cl -0.09970(13) 0.6289(3) 0.3313(2) 0.1010(13) Uani 1 1 d . . .
C50 C -0.0912(17) -0.023(3) 0.3829(16) 0.174(19) Uiso 0.50 1 d PD A 2
Cl3 Cl -0.0524(6) -0.1015(13) 0.4465(6) 0.189(6) Uiso 0.50 1 d PD A 2
Cl4 Cl -0.0716(3) -0.0570(7) 0.3359(4) 0.105(3) Uiso 0.50 1 d PD A 2
C51 C -0.0811(9) -0.1078(16) 0.3633(9) 0.117(11) Uiso 0.50 1 d PD B 1
Cl5 Cl -0.0668(6) 0.0166(12) 0.3840(7) 0.088(4) Uiso 0.25 1 d PD B 1
Cl6 Cl -0.0809(10) -0.178(2) 0.4203(11) 0.067(7) Uiso 0.13 1 d PD B 1
Cl7 Cl -0.1273(3) -0.0396(6) 0.2955(4) 0.034(2) Uiso 0.25 1 d PD B 1
Cl8 Cl -0.0905(6) -0.1318(12) 0.4235(6) 0.069(4) Uiso 0.25 1 d PD B 1
Cl9 Cl -0.0582(8) -0.0447(15) 0.4248(10) 0.037(5) Uiso 0.12 1 d P B 1
O5 O 0.0070(6) -0.3132(12) 0.2851(7) 0.066(4) Uiso 0.50 1 d P . .
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 O1 1.915(13) 2 ?
Pd1 O1 1.915(13) . ?
Pd1 C1 1.978(9) . ?
Pd1 C1 1.978(9) 2 ?
Pd1 O4 2.131(13) . ?
Pd1 O4 2.131(13) 2 ?
C1 N1 1.345(11) . ?
C1 N2 1.367(10) . ?
N1 C2 1.375(12) . ?
N1 C4 1.441(10) . ?
C2 C3 1.333(12) . ?
C3 N2 1.339(11) . ?
N2 C26 1.449(10) . ?
C4 C9 1.380(12) . ?
C4 C5 1.395(12) . ?
C5 C6 1.409(12) . ?
C6 C7 1.391(13) . ?
C6 C10 1.512(13) . ?
C7 C8 1.390(13) . ?
C8 C9 1.413(12) . ?
C8 C18 1.479(14) . ?
C10 C11 1.373(15) . ?
C10 C15 1.415(15) . ?
C11 C12 1.336(17) . ?
C11 C16 1.465(16) . ?
C12 C13 1.37(2) . ?
C13 C14 1.39(2) . ?
C14 C15 1.428(16) . ?
C15 C17 1.484(17) . ?
C18 C19 1.393(14) . ?
C18 C23 1.404(14) . ?
C19 C20 1.359(15) . ?
C19 C24 1.518(14) . ?
C20 C21 1.395(16) . ?
C21 C22 1.406(16) . ?
C22 C23 1.438(15) . ?
C23 C25 1.462(16) . ?
C26 C27 1.359(13) . ?
C26 C31 1.387(13) . ?
C27 C28 1.384(12) . ?
C28 C29 1.383(13) . ?
C28 C40 1.519(12) . ?
C29 C30 1.380(13) . ?
C30 C31 1.413(12) . ?
C30 C32 1.495(14) . ?
C32 C33 1.391(15) . ?
C32 C37 1.404(14) . ?
C33 C34 1.370(15) . ?
C33 C38 1.516(15) . ?
C34 C35 1.349(19) . ?
C35 C36 1.38(2) . ?
C36 C37 1.385(18) . ?
C37 C39 1.477(17) . ?
C40 C41 1.370(13) . ?
C40 C45 1.411(12) . ?
C41 C42 1.408(14) . ?
C41 C46 1.497(13) . ?
C42 C43 1.375(14) . ?
C43 C44 1.347(14) . ?
C44 C45 1.363(13) . ?
C45 C47 1.497(14) . ?
O1 O4 0.849(15) 2 ?
O1 O3 1.148(15) 2 ?
O1 C48 1.30(2) . ?
O1 C48 1.74(2) 2 ?
C48 C48 0.76(3) 2 ?
C48 O3 0.91(2) 2 ?
C48 O5 1.28(2) . ?
C48 O3 1.32(3) . ?
C48 O5 1.64(2) 2 ?
C48 O1 1.74(2) 2 ?
O3 C48 0.91(2) 2 ?
O3 O1 1.148(15) 2 ?
O3 O5 1.325(18) 2 ?
O3 O4 1.403(18) . ?
O4 O1 0.849(15) 2 ?
C49 Cl2 1.723(14) . ?
C49 Cl1 1.744(11) . ?
C50 Cl3 1.72(2) . ?
C50 Cl4 1.72(2) . ?
C51 Cl9 1.55(3) . ?
C51 Cl5 1.709(19) . ?
C51 Cl6 1.734(19) . ?
C51 Cl7 1.750(18) . ?
C51 Cl8 1.774(19) . ?
Cl5 Cl9 1.23(3) . ?
Cl5 Cl7 2.096(17) . ?
Cl6 Cl8 0.71(3) . ?
Cl6 Cl9 1.88(3) . ?
Cl8 Cl9 1.54(3) . ?
O5 O3 1.325(18) 2 ?
O5 O5 1.59(3) 2 ?
O5 C48 1.64(2) 2 ?
