#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202129.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_2202129
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m266
_journal_page_last  m267
_publ_section_title
;
(Acetonitrile)(6,6''-dimesityl-2,2':6',2''-terpyridine)copper(I)
hexafluorophosphate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Onoda, Akira'
  'Kawakita, Keiko'
  'Okamura, Taka-aki'
  'Yamamoto, Hitoshi'
  'Ueyama, Norikazu'
_chemical_formula_moiety  'C35 H34 Cu N4 1+, P F6 1-'
_chemical_formula_sum  'C35 H34 Cu F6 N4 P'
_chemical_formula_iupac  '[Cu (C2 H3 N1) (C33 H31  N3)] (P F6)'
_chemical_formula_weight  719.17
_symmetry_cell_setting  monoclinic
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'
_cell_length_a  11.317(3)
_cell_length_b  23.592(4)
_cell_length_c  12.873(2)
_cell_angle_alpha  90.00
_cell_angle_beta  92.450(16)
_cell_angle_gamma  90.00
_cell_volume  3433.7(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.391
_diffrn_ambient_temperature  296
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
  Cu1 0.05468(7) 0.10159(4) 0.17286(6) 0.0525(3) Uani d . 1 . . Cu
  P1 0.0440(2) 0.42579(10) 0.19005(16) 0.0636(6) Uani d . 1 . . P
  F1 0.0048(6) 0.4646(4) 0.2806(4) 0.165(3) Uani d . 1 . . F
  F2 -0.0705(7) 0.3931(5) 0.1877(6) 0.227(5) Uani d . 1 . . F
  F3 0.1021(9) 0.3872(3) 0.2710(5) 0.182(4) Uani d . 1 . . F
  F4 0.0829(6) 0.3895(2) 0.0968(4) 0.121(2) Uani d . 1 . . F
  F5 0.1619(7) 0.4580(5) 0.1919(6) 0.204(4) Uani d . 1 . . F
  F6 -0.0092(8) 0.4681(3) 0.1096(5) 0.179(4) Uani d . 1 . . F
  N1 0.1947(5) 0.0958(3) 0.2571(4) 0.0665(18) Uani d . 1 . . N
  N11 0.1095(5) 0.1199(2) 0.0108(4) 0.0430(14) Uani d . 1 . . N
  N21 -0.0775(5) 0.0687(2) 0.0837(4) 0.0448(14) Uani d . 1 . . N
  N31 -0.0997(5) 0.1041(3) 0.2751(4) 0.0522(14) Uani d . 1 . . N
  C1 0.2767(7) 0.1005(4) 0.3073(6) 0.066(2) Uani d . 1 . . C
  C2 0.3835(8) 0.1043(4) 0.3752(7) 0.100(3) Uani d . 1 . . C
  H2A 0.4484 0.0868 0.3416 0.120 Uiso calc R 1 . . H
  H2B 0.3705 0.0850 0.4394 0.120 Uiso calc R 1 . . H
  H2C 0.4016 0.1434 0.3890 0.120 Uiso calc R 1 . . H
  C12 0.0470(6) 0.0852(3) -0.0564(5) 0.0449(17) Uani d . 1 . . C
  C13 0.0867(6) 0.0718(3) -0.1553(5) 0.0487(18) Uani d . 1 . . C
  H13 0.0422 0.0487 -0.2006 0.058 Uiso calc R 1 . . H
  C14 0.1931(7) 0.0937(3) -0.1829(5) 0.062(2) Uani d . 1 . . C
  H14 0.2224 0.0845 -0.2472 0.075 Uiso calc R 1 . . H
  C15 0.2573(7) 0.1291(3) -0.1164(6) 0.057(2) Uani d . 1 . . C
  H15 0.3291 0.1443 -0.1353 0.069 Uiso calc R 1 . . H
  C16 0.2114(6) 0.1416(3) -0.0200(5) 0.0459(17) Uani d . 1 . . C
  C22 -0.0676(6) 0.0652(3) -0.0190(5) 0.0434(17) Uani d . 1 . . C
  C23 -0.1594(7) 0.0453(3) -0.0831(6) 0.058(2) Uani d . 1 . . C
  H23 -0.1508 0.0426 -0.1544 0.070 Uiso calc R 1 . . H
  C24 -0.2635(7) 0.0295(3) -0.0404(7) 0.069(2) Uani d . 1 . . C
  H24 -0.3257 0.0155 -0.0825 0.083 Uiso calc R 1 . . H
  C25 -0.2751(6) 0.0345(3) 0.0657(6) 0.057(2) Uani d . 1 . . C
  H25 -0.3444 0.0235 0.0963 0.068 Uiso calc R 1 . . H
  C26 -0.1806(6) 0.0564(3) 0.1253(6) 0.0502(19) Uani d . 1 . . C
  C32 -0.1853(6) 0.0693(3) 0.2398(6) 0.0521(18) Uani d . 1 . . C
  C33 -0.2717(7) 0.0479(4) 0.3003(7) 0.076(2) Uani d . 1 . . C
  H33 -0.3290 0.0230 0.2735 0.091 Uiso calc R 1 . . H
  C34 -0.2692(8) 0.0653(4) 0.4045(7) 0.095(3) Uani d . 1 . . C
  H34 -0.3254 0.0516 0.4486 0.113 Uiso calc R 1 . . H
  C35 -0.1872(8) 0.1013(4) 0.4405(7) 0.084(3) Uani d . 1 . . C
  H35 -0.1880 0.1138 0.5090 0.101 Uiso calc R 1 . . H
  C36 -0.0989(7) 0.1205(3) 0.3752(6) 0.064(2) Uani d . 1 . . C
  C41 0.2746(6) 0.1814(3) 0.0541(5) 0.0564(19) Uani d . 1 . . C
  C42 0.3887(7) 0.1693(4) 0.0936(6) 0.066(2) Uani d . 1 . . C
  C43 0.4444(7) 0.2095(4) 0.1593(7) 0.076(3) Uani d . 1 . . C
  H43 0.5210 0.2024 0.1852 0.091 Uiso calc R 1 . . H
  C44 0.3908(9) 0.2583(4) 0.1866(6) 0.079(3) Uani d . 1 . . C
  C45 0.2799(8) 0.2677(4) 0.1469(7) 0.077(2) Uani d . 1 . . C
  H45 0.2420 0.3009 0.1656 0.093 Uiso calc R 1 . . H
  C46 0.2201(7) 0.2312(3) 0.0809(6) 0.062(2) Uani d . 1 . . C
  C47 0.4515(8) 0.1136(4) 0.0687(8) 0.105(3) Uani d . 1 . . C
  H47A 0.5284 0.1131 0.1032 0.126 Uiso calc R 1 . . H
  H47B 0.4596 0.1107 -0.0050 0.126 Uiso calc R 1 . . H
  H47C 0.4058 0.0823 0.0924 0.126 Uiso calc R 1 . . H
  C48 0.4586(10) 0.3010(5) 0.2525(8) 0.123(4) Uani d . 1 . . C
  H48A 0.4088 0.3329 0.2653 0.147 Uiso calc R 1 . . H
  H48B 0.5267 0.3133 0.2168 0.147 Uiso calc R 1 . . H
  H48C 0.4835 0.2838 0.3175 0.147 Uiso calc R 1 . . H
  C49 0.0995(8) 0.2489(4) 0.0354(9) 0.117(4) Uani d . 1 . . C
  H49A 0.0683 0.2194 -0.0093 0.141 Uiso calc R 1 . . H
  H49B 0.1073 0.2832 -0.0040 0.141 Uiso calc R 1 . . H
  H49C 0.0468 0.2553 0.0907 0.141 Uiso calc R 1 . . H
  C51 -0.0073(7) 0.1608(4) 0.4120(5) 0.059(2) Uani d . 1 . . C
  C52 0.0810(8) 0.1451(4) 0.4845(6) 0.079(3) Uani d . 1 . . C
  C53 0.1665(9) 0.1871(6) 0.5163(7) 0.103(4) Uani d . 1 . . C
  H53 0.2250 0.1775 0.5662 0.123 Uiso calc R 1 . . H
  C54 0.1652(9) 0.2405(6) 0.4760(8) 0.095(3) Uani d . 1 . . C
  C55 0.0800(9) 0.2548(4) 0.4041(7) 0.086(3) Uani d . 1 . . C
  H55 0.0790 0.2912 0.3763 0.103 Uiso calc R 1 . . H
  C56 -0.0070(7) 0.2158(4) 0.3706(6) 0.069(2) Uani d . 1 . . C
  C57 0.0887(11) 0.0851(5) 0.5281(8) 0.129(4) Uani d . 1 . . C
  H57A 0.1550 0.0824 0.5769 0.155 Uiso calc R 1 . . H
  H57B 0.0986 0.0587 0.4723 0.155 Uiso calc R 1 . . H
  H57C 0.0173 0.0764 0.5625 0.155 Uiso calc R 1 . . H
  C58 0.2561(10) 0.2856(6) 0.5135(9) 0.151(5) Uani d . 1 . . C
  H58A 0.3108 0.2691 0.5640 0.181 Uiso calc R 1 . . H
  H58B 0.2157 0.3167 0.5446 0.181 Uiso calc R 1 . . H
  H58C 0.2985 0.2991 0.4554 0.181 Uiso calc R 1 . . H
  C59 -0.1021(9) 0.2362(4) 0.2920(7) 0.105(3) Uani d . 1 . . C
  H59A -0.0868 0.2748 0.2736 0.126 Uiso calc R 1 . . H
  H59B -0.1782 0.2336 0.3220 0.126 Uiso calc R 1 . . H
  H59C -0.1013 0.2129 0.2308 0.126 Uiso calc R 1 . . H
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
  Cu1 0.0464(5) 0.0594(6) 0.0510(5) -0.0025(5) -0.0062(4) -0.0069(5)
  P1 0.0659(15) 0.0672(14) 0.0580(14) 0.0154(12) 0.0076(11) 0.0014(12)
  F1 0.171(6) 0.230(8) 0.090(4) 0.121(6) -0.035(4) -0.077(5)
  F2 0.154(7) 0.362(13) 0.171(7) -0.152(8) 0.079(6) -0.080(8)
  F3 0.283(10) 0.143(6) 0.119(5) 0.092(7) -0.027(6) 0.025(5)
  F4 0.155(5) 0.104(4) 0.109(4) 0.037(4) 0.048(4) -0.024(3)
  F5 0.146(7) 0.294(11) 0.171(7) -0.114(7) -0.003(6) -0.006(8)
  F6 0.289(10) 0.147(6) 0.096(4) 0.115(7) -0.051(5) -0.006(4)
  N1 0.049(4) 0.099(5) 0.051(4) 0.010(4) -0.002(3) -0.006(4)
  N11 0.044(3) 0.038(3) 0.047(3) 0.002(3) -0.002(3) -0.002(3)
  N21 0.040(3) 0.041(3) 0.054(4) -0.003(3) -0.002(3) -0.010(3)
  N31 0.057(4) 0.054(4) 0.046(3) -0.001(3) 0.005(3) -0.014(3)
  C1 0.052(5) 0.083(6) 0.063(5) 0.005(5) -0.002(4) -0.002(5)
  C2 0.084(6) 0.100(7) 0.111(7) -0.001(6) -0.040(6) -0.004(6)
  C12 0.052(4) 0.039(4) 0.043(4) 0.007(3) -0.002(3) -0.005(3)
  C13 0.067(5) 0.040(4) 0.038(4) 0.007(4) -0.007(4) -0.004(3)
  C14 0.083(6) 0.064(6) 0.042(4) 0.002(5) 0.022(4) 0.005(4)
  C15 0.067(5) 0.048(5) 0.059(5) 0.002(4) 0.020(4) 0.003(4)
  C16 0.048(4) 0.039(4) 0.051(4) -0.002(3) 0.003(3) -0.001(3)
  C22 0.043(4) 0.034(4) 0.053(4) 0.004(3) -0.005(3) -0.006(3)
  C23 0.057(5) 0.056(5) 0.060(5) 0.004(4) -0.015(4) -0.006(4)
  C24 0.056(5) 0.074(6) 0.076(6) -0.011(4) -0.015(5) -0.014(5)
  C25 0.038(4) 0.051(5) 0.080(6) 0.001(3) -0.008(4) -0.005(4)
  C26 0.045(4) 0.036(4) 0.070(5) 0.004(3) -0.006(4) -0.008(3)
  C32 0.043(4) 0.055(5) 0.059(5) -0.003(4) 0.012(4) -0.008(4)
  C33 0.061(5) 0.079(6) 0.089(6) -0.019(5) 0.023(5) -0.017(5)
  C34 0.086(7) 0.118(8) 0.083(7) -0.038(6) 0.048(6) -0.022(6)
  C35 0.091(7) 0.096(7) 0.069(5) -0.028(6) 0.033(5) -0.018(5)
  C36 0.061(5) 0.070(6) 0.063(5) -0.001(4) 0.015(4) -0.008(4)
  C41 0.056(5) 0.061(5) 0.053(4) -0.007(4) 0.015(4) 0.004(4)
  C42 0.049(5) 0.072(6) 0.076(5) -0.003(4) 0.000(4) -0.001(5)
  C43 0.047(5) 0.095(7) 0.084(6) -0.012(5) -0.010(4) 0.024(6)
  C44 0.094(7) 0.079(7) 0.065(5) -0.021(6) 0.004(5) -0.014(5)
  C45 0.076(6) 0.073(6) 0.084(6) -0.009(5) 0.008(5) -0.008(5)
  C46 0.056(5) 0.051(5) 0.080(5) -0.008(4) -0.001(4) -0.017(4)
  C47 0.072(6) 0.109(9) 0.134(9) 0.005(6) 0.001(6) -0.002(7)
  C48 0.151(10) 0.117(9) 0.098(8) -0.058(8) -0.018(7) -0.023(7)
  C49 0.090(7) 0.083(7) 0.176(11) 0.034(6) -0.028(7) -0.052(7)
  C51 0.067(5) 0.073(6) 0.039(4) -0.007(5) 0.012(4) -0.010(4)
  C52 0.100(7) 0.099(8) 0.038(5) -0.013(6) -0.003(5) 0.002(5)
  C53 0.082(7) 0.178(12) 0.046(6) -0.003(8) -0.017(5) -0.023(7)
  C54 0.083(7) 0.136(11) 0.066(7) -0.025(7) 0.007(5) -0.019(7)
  C55 0.091(7) 0.089(7) 0.077(6) -0.012(6) 0.005(5) -0.020(5)
  C56 0.070(5) 0.084(7) 0.052(5) -0.004(5) 0.003(4) -0.029(5)
  C57 0.148(11) 0.164(13) 0.074(7) 0.008(9) -0.013(7) 0.019(7)
  C58 0.107(9) 0.217(15) 0.128(10) -0.062(9) -0.005(7) -0.066(10)
  C59 0.120(8) 0.084(7) 0.108(7) 0.004(6) -0.039(7) -0.027(6)
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
  Cu1 N1 . 1.886(6) yes
  Cu1 N21 . 2.003(5) yes
  Cu1 N31 . 2.232(5) yes
  Cu1 N11 . 2.244(5) yes
  P1 F2 . 1.507(7) ?
  P1 F3 . 1.512(6) ?
  P1 F5 . 1.535(7) ?
  P1 F6 . 1.542(6) ?
  P1 F4 . 1.554(5) ?
  P1 F1 . 1.561(5) ?
  N1 C1 . 1.114(8) ?
  N11 C16 . 1.338(8) ?
  N11 C12 . 1.367(8) ?
  N21 C22 . 1.333(8) ?
  N21 C26 . 1.336(8) ?
  N31 C32 . 1.336(8) ?
  N31 C36 . 1.346(9) ?
  C1 C2 . 1.463(10) ?
  C2 H2A . 0.9600 ?
  C2 H2B . 0.9600 ?
  C2 H2C . 0.9600 ?
  C12 C13 . 1.403(9) ?
  C12 C22 . 1.480(9) ?
  C13 C14 . 1.372(10) ?
  C13 H13 . 0.9300 ?
  C14 C15 . 1.381(10) ?
  C14 H14 . 0.9300 ?
  C15 C16 . 1.397(9) ?
  C15 H15 . 0.9300 ?
  C16 C41 . 1.497(9) ?
  C22 C23 . 1.381(9) ?
  C23 C24 . 1.372(10) ?
  C23 H23 . 0.9300 ?
  C24 C25 . 1.383(10) ?
  C24 H24 . 0.9300 ?
  C25 C26 . 1.389(9) ?
  C25 H25 . 0.9300 ?
  C26 C32 . 1.508(10) ?
  C32 C33 . 1.372(10) ?
  C33 C34 . 1.402(11) ?
  C33 H33 . 0.9300 ?
  C34 C35 . 1.327(11) ?
  C34 H34 . 0.9300 ?
  C35 C36 . 1.408(11) ?
  C35 H35 . 0.9300 ?
  C36 C51 . 1.471(10) ?
  C41 C46 . 1.378(10) ?
  C41 C42 . 1.396(10) ?
  C42 C43 . 1.403(11) ?
  C42 C47 . 1.534(12) ?
  C43 C44 . 1.355(12) ?
  C43 H43 . 0.9300 ?
  C44 C45 . 1.353(11) ?
  C44 C48 . 1.505(11) ?
  C45 C46 . 1.369(10) ?
  C45 H45 . 0.9300 ?
  C46 C49 . 1.521(11) ?
  C47 H47A . 0.9600 ?
  C47 H47B . 0.9600 ?
  C47 H47C . 0.9600 ?
  C48 H48A . 0.9600 ?
  C48 H48B . 0.9600 ?
  C48 H48C . 0.9600 ?
  C49 H49A . 0.9600 ?
  C49 H49B . 0.9600 ?
  C49 H49C . 0.9600 ?
  C51 C52 . 1.388(11) ?
  C51 C56 . 1.402(11) ?
  C52 C53 . 1.433(13) ?
  C52 C57 . 1.524(13) ?
  C53 C54 . 1.364(15) ?
  C53 H53 . 0.9300 ?
  C54 C55 . 1.350(12) ?
  C54 C58 . 1.543(14) ?
  C55 C56 . 1.403(11) ?
  C55 H55 . 0.9300 ?
  C56 C59 . 1.523(11) ?
  C57 H57A . 0.9600 ?
  C57 H57B . 0.9600 ?
  C57 H57C . 0.9600 ?
  C58 H58A . 0.9600 ?
  C58 H58B . 0.9600 ?
  C58 H58C . 0.9600 ?
  C59 H59A . 0.9600 ?
  C59 H59B . 0.9600 ?
  C59 H59C . 0.9600 ?
_cod_database_code 2202129