#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013248.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_2013248
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m136
_journal_page_last  m138
_publ_section_title
;
Bis(\h^2^-tetracyanoethene)(triphenylphosphine-\kP)palladium dichloromethane
0.7-solvate
;
loop_
_publ_author_name
  'Zoe Shackleton'
  'Colin A. Kilner'
  'Gavin D. Reid'
  'Malcolm A. Halcrow'
_chemical_formula_moiety  'C42 H30 N4 P2 Pd, 0.7C H2 Cl2'
_chemical_formula_sum  'C42.70 H31.40 Cl1.40 N4 P2 Pd'
_chemical_formula_iupac  '[Pd (C6 N4) (C18 H15 P)2], 0.7C H2 Cl2'
_chemical_formula_weight  818.49
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  10.33630(10)
_cell_length_b  37.2805(4)
_cell_length_c  10.81420(10)
_cell_angle_alpha  90.00
_cell_angle_beta  111.1463(7)
_cell_angle_gamma  90.00
_cell_volume  3886.57(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.399
_diffrn_ambient_temperature  150(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Pd1 0.879438(19) 0.355759(5) 0.218305(18) 0.02122(7) Uani d . 1 . . Pd
  C2 1.0947(3) 0.36751(8) 0.2848(3) 0.0261(5) Uani d . 1 . . C
  C3 1.0669(3) 0.33489(7) 0.3505(3) 0.0258(5) Uani d . 1 . . C
  C4 1.1498(3) 0.36185(8) 0.1814(3) 0.0325(6) Uani d . 1 . . C
  N5 1.1906(3) 0.35611(8) 0.0976(3) 0.0481(7) Uani d . 1 . . N
  C6 1.1429(3) 0.39943(8) 0.3631(3) 0.0310(6) Uani d . 1 . . C
  N7 1.1799(3) 0.42471(7) 0.4260(3) 0.0430(6) Uani d . 1 . . N
  C8 1.1072(3) 0.30087(8) 0.3138(3) 0.0287(6) Uani d . 1 . . C
  N9 1.1400(3) 0.27435(7) 0.2797(3) 0.0400(6) Uani d . 1 . . N
  C10 1.0702(3) 0.33830(8) 0.4847(3) 0.0304(6) Uani d . 1 . . C
  N11 1.0673(3) 0.34175(8) 0.5890(3) 0.0439(7) Uani d . 1 . . N
  P12 0.77131(7) 0.403298(18) 0.07959(6) 0.02304(14) Uani d . 1 . . P
  C13 0.8793(3) 0.41541(7) -0.0149(3) 0.0280(6) Uani d . 1 . . C
  C14 0.9642(3) 0.44548(9) 0.0157(4) 0.0426(7) Uani d . 1 . . C
  H14 0.9677 0.4604 0.0881 0.051 Uiso calc R 1 . . H
  C15 1.0437(4) 0.45364(10) -0.0595(4) 0.0548(10) Uani d . 1 . . C
  H15 1.1025 0.4741 -0.0382 0.066 Uiso calc R 1 . . H
  C16 1.0378(4) 0.43200(10) -0.1663(4) 0.0534(10) Uani d . 1 . . C
  H16 1.0877 0.4386 -0.2213 0.064 Uiso calc R 1 . . H
  C17 0.9601(3) 0.40116(10) -0.1923(3) 0.0433(8) Uani d . 1 . . C
  H17 0.9600 0.3857 -0.2623 0.052 Uiso calc R 1 . . H
  C18 0.8817(3) 0.39261(8) -0.1155(3) 0.0347(6) Uani d . 1 . . C
  H18 0.8294 0.3710 -0.1321 0.042 Uiso calc R 1 . . H
  C19 0.5969(3) 0.40151(7) -0.0466(2) 0.0234(5) Uani d . 1 . . C
  C20 0.5686(3) 0.41279(8) -0.1764(3) 0.0283(6) Uani d . 1 . . C
  H20 0.6413 0.4217 -0.2021 0.034 Uiso calc R 1 . . H
  C21 0.4338(3) 0.41096(8) -0.2688(3) 0.0310(6) Uani d . 1 . . C
  H21 0.4146 0.4189 -0.3572 0.037 Uiso calc R 1 . . H
  C22 0.3283(3) 0.39779(8) -0.2325(3) 0.0310(6) Uani d . 1 . . C
  H22 0.2371 0.3960 -0.2966 0.037 Uiso calc R 1 . . H
  C23 0.3545(3) 0.38707(8) -0.1031(3) 0.0318(6) Uani d . 1 . . C
  H23 0.2811 0.3784 -0.0779 0.038 Uiso calc R 1 . . H
  C24 0.4886(3) 0.38904(7) -0.0104(3) 0.0271(5) Uani d . 1 . . C
  H24 0.5066 0.3818 0.0785 0.033 Uiso calc R 1 . . H
  C25 0.7646(3) 0.44308(7) 0.1753(3) 0.0268(5) Uani d . 1 . . C
  C26 0.6956(3) 0.47404(8) 0.1121(3) 0.0327(6) Uani d . 1 . . C
  H26 0.6500 0.4742 0.0185 0.039 Uiso calc R 1 . . H
  C27 0.6932(3) 0.50442(8) 0.1851(3) 0.0392(7) Uani d . 1 . . C
  H27 0.6468 0.5254 0.1414 0.047 Uiso calc R 1 . . H
  C28 0.7586(3) 0.50419(9) 0.3218(3) 0.0427(8) Uani d . 1 . . C
  H28 0.7566 0.5250 0.3718 0.051 Uiso calc R 1 . . H
  C29 0.8265(4) 0.47370(9) 0.3854(3) 0.0432(8) Uani d . 1 . . C
  H29 0.8714 0.4736 0.4791 0.052 Uiso calc R 1 . . H
  C30 0.8292(3) 0.44301(8) 0.3122(3) 0.0351(6) Uani d . 1 . . C
  H30 0.8755 0.4220 0.3563 0.042 Uiso calc R 1 . . H
  P31 0.70937(7) 0.314709(18) 0.21734(6) 0.02179(14) Uani d . 1 . . P
  C32 0.6199(3) 0.32600(7) 0.3304(3) 0.0255(5) Uani d . 1 . . C
  C33 0.6226(4) 0.36083(8) 0.3745(3) 0.0380(7) Uani d . 1 . . C
  H33 0.6726 0.3787 0.3475 0.046 Uiso calc R 1 . . H
  C34 0.5522(4) 0.36994(9) 0.4584(3) 0.0488(9) Uani d . 1 . . C
  H34 0.5549 0.3939 0.4888 0.059 Uiso calc R 1 . . H
  C35 0.4789(4) 0.34426(9) 0.4972(3) 0.0412(7) Uani d . 1 . . C
  H35 0.4302 0.3506 0.5536 0.049 Uiso calc R 1 . . H
  C36 0.4761(3) 0.30931(9) 0.4540(3) 0.0345(6) Uani d . 1 . . C
  H36 0.4256 0.2916 0.4808 0.041 Uiso calc R 1 . . H
  C37 0.5471(3) 0.30002(8) 0.3716(3) 0.0277(5) Uani d . 1 . . C
  H37 0.5460 0.2759 0.3430 0.033 Uiso calc R 1 . . H
  C38 0.7857(3) 0.27074(7) 0.2726(3) 0.0239(5) Uani d . 1 . . C
  C39 0.8694(3) 0.26617(8) 0.4061(3) 0.0302(6) Uani d . 1 . . C
  H39 0.8766 0.2849 0.4676 0.036 Uiso calc R 1 . . H
  C40 0.9419(3) 0.23452(9) 0.4490(3) 0.0364(7) Uani d . 1 . . C
  H40 0.9988 0.2318 0.5397 0.044 Uiso calc R 1 . . H
  C41 0.9321(3) 0.20671(8) 0.3603(3) 0.0377(7) Uani d . 1 . . C
  H41 0.9839 0.1853 0.3894 0.045 Uiso calc R 1 . . H
  C42 0.8455(3) 0.21070(8) 0.2284(3) 0.0372(7) Uani d . 1 . . C
  H42 0.8354 0.1915 0.1677 0.045 Uiso calc R 1 . . H
  C43 0.7740(3) 0.24251(7) 0.1854(3) 0.0305(6) Uani d . 1 . . C
  H43 0.7161 0.2450 0.0949 0.037 Uiso calc R 1 . . H
  C44 0.5763(3) 0.30641(7) 0.0559(2) 0.0242(5) Uani d . 1 . . C
  C45 0.4382(3) 0.29906(8) 0.0378(3) 0.0307(6) Uani d . 1 . . C
  H45 0.4096 0.2984 0.1120 0.037 Uiso calc R 1 . . H
  C46 0.3428(3) 0.29268(8) -0.0886(3) 0.0372(7) Uani d . 1 . . C
  H46 0.2488 0.2877 -0.1008 0.045 Uiso calc R 1 . . H
  C47 0.3845(3) 0.29357(8) -0.1974(3) 0.0391(7) Uani d . 1 . . C
  H47 0.3190 0.2890 -0.2837 0.047 Uiso calc R 1 . . H
  C48 0.5210(3) 0.30103(8) -0.1800(3) 0.0359(7) Uani d . 1 . . C
  H48 0.5494 0.3016 -0.2542 0.043 Uiso calc R 1 . . H
  C49 0.6163(3) 0.30763(7) -0.0538(3) 0.0285(6) Uani d . 1 . . C
  H49 0.7098 0.3130 -0.0421 0.034 Uiso calc R 1 . . H
  C50A 0.4009(9) 0.4757(2) 0.3254(9) 0.058(2) Uani d PD 0.50 A 1 C
  H50A 0.4919 0.4879 0.3516 0.069 Uiso calc PR 0.50 A 1 H
  H50B 0.3996 0.4614 0.4020 0.069 Uiso calc PR 0.50 A 1 H
  Cl5A 0.3825(8) 0.44728(15) 0.1937(6) 0.0752(14) Uani d PD 0.50 A 1 Cl
  Cl5B 0.2705(3) 0.50773(6) 0.2870(3) 0.0735(7) Uani d PD 0.50 A 1 Cl
  C50B 0.431(2) 0.4699(4) 0.3583(15) 0.036(5) Uiso d PD 0.20 B 2 C
  H50C 0.4116 0.4561 0.4282 0.043 Uiso calc PR 0.20 B 2 H
  H50D 0.5306 0.4758 0.3916 0.043 Uiso calc PR 0.20 B 2 H
  Cl5C 0.3916(18) 0.4434(3) 0.2177(14) 0.054(3) Uiso d PD 0.20 B 2 Cl
  Cl5D 0.3358(8) 0.5094(2) 0.3292(8) 0.074(2) Uiso d PD 0.20 B 2 Cl
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Pd1 0.01970(11) 0.02101(11) 0.02254(11) -0.00022(7) 0.00713(8) -0.00028(7)
  C2 0.0221(12) 0.0271(13) 0.0290(13) -0.0020(10) 0.0092(10) 0.0014(11)
  C3 0.0227(12) 0.0269(14) 0.0257(12) 0.0003(10) 0.0063(10) 0.0007(10)
  C4 0.0267(14) 0.0331(15) 0.0369(15) -0.0016(11) 0.0105(12) 0.0046(12)
  N5 0.0478(17) 0.0532(19) 0.0527(18) 0.0048(13) 0.0296(15) 0.0062(13)
  C6 0.0266(14) 0.0318(15) 0.0314(14) -0.0037(11) 0.0066(11) 0.0029(12)
  N7 0.0432(15) 0.0370(15) 0.0421(15) -0.0091(12) 0.0074(12) -0.0027(12)
  C8 0.0239(13) 0.0298(15) 0.0283(13) 0.0024(11) 0.0045(10) 0.0044(11)
  N9 0.0370(14) 0.0343(14) 0.0466(15) 0.0085(11) 0.0124(12) 0.0031(12)
  C10 0.0278(14) 0.0285(14) 0.0305(14) -0.0059(11) 0.0054(11) 0.0002(11)
  N11 0.0517(17) 0.0473(16) 0.0342(14) -0.0151(13) 0.0171(12) -0.0059(12)
  P12 0.0221(3) 0.0207(3) 0.0263(3) 0.0006(2) 0.0086(3) 0.0002(2)
  C13 0.0250(13) 0.0253(13) 0.0351(14) 0.0030(10) 0.0125(11) 0.0027(11)
  C14 0.0395(17) 0.0331(16) 0.064(2) -0.0038(13) 0.0287(16) -0.0024(15)
  C15 0.050(2) 0.0358(18) 0.096(3) -0.0045(16) 0.047(2) 0.0039(19)
  C16 0.053(2) 0.047(2) 0.083(3) 0.0108(17) 0.051(2) 0.0189(19)
  C17 0.0446(18) 0.049(2) 0.0452(18) 0.0096(15) 0.0268(15) 0.0048(15)
  C18 0.0335(15) 0.0336(16) 0.0412(16) 0.0013(12) 0.0188(13) 0.0013(13)
  C19 0.0243(12) 0.0197(12) 0.0265(12) 0.0022(10) 0.0096(10) -0.0013(10)
  C20 0.0280(13) 0.0305(14) 0.0287(13) 0.0016(11) 0.0129(11) 0.0022(11)
  C21 0.0306(14) 0.0340(15) 0.0272(13) 0.0054(12) 0.0092(11) -0.0004(11)
  C22 0.0249(13) 0.0284(14) 0.0361(15) 0.0014(11) 0.0065(11) -0.0068(12)
  C23 0.0259(14) 0.0304(15) 0.0433(16) 0.0001(11) 0.0175(12) 0.0010(12)
  C24 0.0275(13) 0.0251(13) 0.0320(13) 0.0031(11) 0.0145(11) 0.0034(11)
  C25 0.0246(13) 0.0246(13) 0.0318(13) -0.0020(10) 0.0108(11) -0.0042(11)
  C26 0.0296(14) 0.0291(15) 0.0398(15) 0.0029(11) 0.0131(12) 0.0000(12)
  C27 0.0379(16) 0.0282(15) 0.0550(19) 0.0013(13) 0.0211(14) -0.0049(14)
  C28 0.0458(18) 0.0331(16) 0.054(2) -0.0046(14) 0.0240(16) -0.0171(14)
  C29 0.0459(18) 0.0440(19) 0.0390(17) -0.0017(15) 0.0144(14) -0.0127(14)
  C30 0.0361(16) 0.0326(15) 0.0357(15) 0.0015(12) 0.0120(13) -0.0043(12)
  P31 0.0217(3) 0.0220(3) 0.0225(3) -0.0008(2) 0.0090(2) -0.0009(2)
  C32 0.0266(13) 0.0271(13) 0.0240(12) 0.0013(10) 0.0106(10) -0.0009(10)
  C33 0.053(2) 0.0290(15) 0.0405(17) -0.0009(13) 0.0274(15) -0.0011(12)
  C34 0.078(3) 0.0323(17) 0.0508(19) 0.0055(17) 0.0406(19) -0.0052(15)
  C35 0.0514(19) 0.0445(18) 0.0384(16) 0.0091(15) 0.0291(15) 0.0016(14)
  C36 0.0320(15) 0.0434(17) 0.0306(14) 0.0023(13) 0.0143(12) 0.0061(12)
  C37 0.0283(13) 0.0285(14) 0.0287(13) -0.0011(11) 0.0131(11) -0.0012(11)
  C38 0.0230(12) 0.0239(12) 0.0275(12) -0.0003(10) 0.0124(10) 0.0023(10)
  C39 0.0308(14) 0.0298(14) 0.0306(14) -0.0028(11) 0.0116(11) 0.0042(11)
  C40 0.0315(15) 0.0385(17) 0.0350(15) -0.0015(13) 0.0067(12) 0.0114(13)
  C41 0.0366(16) 0.0290(15) 0.0514(18) 0.0079(12) 0.0206(14) 0.0132(13)
  C42 0.0467(17) 0.0270(15) 0.0443(17) 0.0046(13) 0.0242(14) 0.0011(13)
  C43 0.0341(15) 0.0270(14) 0.0309(14) 0.0020(11) 0.0126(12) 0.0000(11)
  C44 0.0252(13) 0.0196(12) 0.0255(12) 0.0011(10) 0.0064(10) -0.0010(10)
  C45 0.0272(14) 0.0323(15) 0.0331(14) -0.0015(11) 0.0115(11) -0.0022(12)
  C46 0.0267(14) 0.0371(17) 0.0404(16) -0.0017(12) 0.0029(12) -0.0063(13)
  C47 0.0402(17) 0.0338(16) 0.0314(15) 0.0037(13) -0.0014(13) -0.0058(12)
  C48 0.0452(17) 0.0360(16) 0.0246(13) 0.0072(13) 0.0104(12) 0.0008(12)
  C49 0.0316(14) 0.0265(14) 0.0288(13) 0.0011(11) 0.0127(11) 0.0006(11)
  C50A 0.032(5) 0.076(6) 0.061(5) -0.003(4) 0.012(4) 0.014(5)
  Cl5A 0.084(3) 0.081(3) 0.069(3) 0.0022(18) 0.038(3) -0.006(2)
  Cl5B 0.087(2) 0.0419(11) 0.109(2) 0.0124(12) 0.0561(19) 0.0252(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Pd1 C2 . 2.123(3) yes
  Pd1 C3 . 2.099(3) yes
  Pd1 P12 . 2.3304(7) yes
  Pd1 P31 . 2.3279(7) yes
  C2 C6 . 1.441(4) ?
  C2 C4 . 1.442(4) ?
  C2 C3 . 1.488(4) ?
  C3 C8 . 1.435(4) ?
  C3 C10 . 1.445(4) ?
  C4 N5 . 1.150(4) ?
  C6 N7 . 1.145(4) ?
  C8 N9 . 1.148(4) ?
  C10 N11 . 1.146(4) ?
  P12 C13 . 1.821(3) ?
  P12 C25 . 1.824(3) ?
  P12 C19 . 1.828(3) ?
  C13 C14 . 1.388(4) ?
  C13 C18 . 1.389(4) ?
  C14 C15 . 1.383(5) ?
  C14 H14 . 0.9500 ?
  C15 C16 . 1.392(6) ?
  C15 H15 . 0.9500 ?
  C16 C17 . 1.372(5) ?
  C16 H16 . 0.9500 ?
  C17 C18 . 1.390(4) ?
  C17 H17 . 0.9500 ?
  C18 H18 . 0.9500 ?
  C19 C20 . 1.392(4) ?
  C19 C24 . 1.392(4) ?
  C20 C21 . 1.393(4) ?
  C20 H20 . 0.9500 ?
  C21 C22 . 1.376(4) ?
  C21 H21 . 0.9500 ?
  C22 C23 . 1.386(4) ?
  C22 H22 . 0.9500 ?
  C23 C24 . 1.389(4) ?
  C23 H23 . 0.9500 ?
  C24 H24 . 0.9500 ?
  C25 C30 . 1.388(4) ?
  C25 C26 . 1.399(4) ?
  C26 C27 . 1.386(4) ?
  C26 H26 . 0.9500 ?
  C27 C28 . 1.386(5) ?
  C27 H27 . 0.9500 ?
  C28 C29 . 1.382(5) ?
  C28 H28 . 0.9500 ?
  C29 C30 . 1.397(4) ?
  C29 H29 . 0.9500 ?
  C30 H30 . 0.9500 ?
  P31 C44 . 1.817(3) ?
  P31 C38 . 1.824(3) ?
  P31 C32 . 1.828(3) ?
  C32 C33 . 1.380(4) ?
  C32 C37 . 1.395(4) ?
  C33 C34 . 1.394(4) ?
  C33 H33 . 0.9500 ?
  C34 C35 . 1.377(5) ?
  C34 H34 . 0.9500 ?
  C35 C36 . 1.381(5) ?
  C35 H35 . 0.9500 ?
  C36 C37 . 1.387(4) ?
  C36 H36 . 0.9500 ?
  C37 H37 . 0.9500 ?
  C38 C43 . 1.389(4) ?
  C38 C39 . 1.400(4) ?
  C39 C40 . 1.385(4) ?
  C39 H39 . 0.9500 ?
  C40 C41 . 1.391(5) ?
  C40 H40 . 0.9500 ?
  C41 C42 . 1.392(4) ?
  C41 H41 . 0.9500 ?
  C42 C43 . 1.386(4) ?
  C42 H42 . 0.9500 ?
  C43 H43 . 0.9500 ?
  C44 C49 . 1.390(4) ?
  C44 C45 . 1.397(4) ?
  C45 C46 . 1.387(4) ?
  C45 H45 . 0.9500 ?
  C46 C47 . 1.392(5) ?
  C46 H46 . 0.9500 ?
  C47 C48 . 1.383(5) ?
  C47 H47 . 0.9500 ?
  C48 C49 . 1.387(4) ?
  C48 H48 . 0.9500 ?
  C49 H49 . 0.9500 ?
  C50A Cl5A . 1.730(7) ?
  C50A Cl5B . 1.735(7) ?
  C50A H50A . 0.9900 ?
  C50A H50B . 0.9900 ?
  C50B Cl5D . 1.732(10) ?
  C50B Cl5C . 1.734(10) ?
  C50B H50C . 0.9900 ?
  C50B H50D . 0.9900 ?