#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008269.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_2008269
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  341
_journal_page_last  343
_publ_section_title
;
Di-\m-iodo-1:2\k^4^I-bis(quinoline)-1\kN,2\kN-bis(triphenylphosphine)-
1\kP,2\kP-dicopper(I)
;
loop_
_publ_author_name
  'Jin, Qiong-Hua'
  'Wang, Yu-Xian'
  'Xin, Xiu-Lan'
_chemical_formula_moiety  'C27 H22 Cu I N P'
_chemical_formula_sum  'C54 H44 Cu2 I2 N2 P2'
_chemical_formula_iupac  '[Cu2 I2 (C9 H7 N)2 (C18 H15 P)2]'
_chemical_formula_weight  1163.74
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.304(2)
_cell_length_b  10.9792(13)
_cell_length_c  13.685(3)
_cell_angle_alpha  107.896(10)
_cell_angle_beta  107.812(14)
_cell_angle_gamma  96.383(11)
_cell_volume  1233.7(4)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.566
_diffrn_ambient_temperature  293(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  I 0.63205(3) 0.84967(2) 0.97179(2) 0.04574(11) Uani d . 1 . I
  Cu 0.41755(5) 0.92229(4) 1.05457(3) 0.04233(13) Uani d . 1 . Cu
  P 0.48402(10) 0.96179(8) 1.23555(7) 0.0363(2) Uani d . 1 . P
  N 0.2087(3) 0.7866(3) 0.9491(2) 0.0415(7) Uani d . 1 . N
  C1 0.6513(4) 1.0940(3) 1.3344(3) 0.0407(8) Uani d . 1 . C
  C2 0.7004(5) 1.1955(4) 1.3032(4) 0.0600(11) Uani d . 1 . C
  H2 0.6518(5) 1.1928(4) 1.2320(4) 0.094(16) Uiso calc R 1 . H
  C3 0.8207(5) 1.3000(4) 1.3771(4) 0.0784(14) Uani d . 1 . C
  H3 0.8524(5) 1.3676(4) 1.3554(4) 0.092(16) Uiso calc R 1 . H
  C4 0.8947(5) 1.3050(4) 1.4832(4) 0.0751(13) Uani d . 1 . C
  H4 0.9746(5) 1.3763(4) 1.5333(4) 0.087(14) Uiso calc R 1 . H
  C5 0.8490(5) 1.2043(4) 1.5134(3) 0.0658(11) Uani d . 1 . C
  H5 0.8996(5) 1.2066(4) 1.5842(3) 0.087(15) Uiso calc R 1 . H
  C6 0.7285(4) 1.0987(4) 1.4402(3) 0.0518(9) Uani d . 1 . C
  H6 0.6992(4) 1.0306(4) 1.4620(3) 0.055(11) Uiso calc R 1 . H
  C7 0.3244(4) 1.0044(3) 1.2809(3) 0.0366(7) Uani d . 1 . C
  C8 0.3425(4) 1.1053(4) 1.3770(3) 0.0520(9) Uani d . 1 . C
  H8 0.4407(4) 1.1572(4) 1.4224(3) 0.050(10) Uiso calc R 1 . H
  C9 0.2165(4) 1.1294(4) 1.4060(3) 0.0618(11) Uani d . 1 . C
  H9 0.2303(4) 1.1971(4) 1.4711(3) 0.065(12) Uiso calc R 1 . H
  C10 0.0713(4) 1.0547(4) 1.3399(3) 0.0579(10) Uani d . 1 . C
  H10 -0.0135(4) 1.0715(4) 1.3600(3) 0.052(10) Uiso calc R 1 . H
  C11 0.0507(4) 0.9546(4) 1.2436(3) 0.0518(9) Uani d . 1 . C
  H11 -0.0479(4) 0.9033(4) 1.1984(3) 0.059(11) Uiso calc R 1 . H
  C12 0.1749(4) 0.9309(3) 1.2146(3) 0.0460(9) Uani d . 1 . C
  H12 0.1597(4) 0.8639(3) 1.1488(3) 0.057(11) Uiso calc R 1 . H
  C13 0.5204(4) 0.8202(3) 1.2762(3) 0.0390(8) Uani d . 1 . C
  C14 0.4363(4) 0.7659(3) 1.3261(3) 0.0463(9) Uani d . 1 . C
  H14 0.3616(4) 0.8060(3) 1.3464(3) 0.037(9) Uiso calc R 1 . H
  C15 0.4613(5) 0.6534(4) 1.3463(3) 0.0586(11) Uani d . 1 . C
  H15 0.4027(5) 0.6175(4) 1.3791(3) 0.058(12) Uiso calc R 1 . H
  C16 0.5718(6) 0.5940(4) 1.3183(4) 0.0712(13) Uani d . 1 . C
  H16 0.5884(6) 0.5179(4) 1.3321(4) 0.065(12) Uiso calc R 1 . H
  C17 0.6579(6) 0.6466(4) 1.2701(4) 0.0691(12) Uani d . 1 . C
  H17 0.7329(6) 0.6059(4) 1.2508(4) 0.074(13) Uiso calc R 1 . H
  C18 0.6344(5) 0.7602(4) 1.2496(3) 0.0548(10) Uani d . 1 . C
  H18 0.6949(5) 0.7964(4) 1.2181(3) 0.062(12) Uiso calc R 1 . H
  C19 0.0906(4) 0.8264(4) 0.8957(3) 0.0553(10) Uani d . 1 . C
  H19 0.1062(4) 0.9139(4) 0.9018(3) 0.070(12) Uiso calc R 1 . H
  C20 -0.0558(5) 0.7456(4) 0.8311(4) 0.0670(12) Uani d . 1 . C
  H20 -0.1349(5) 0.7793(4) 0.7957(4) 0.074(13) Uiso calc R 1 . H
  C21 -0.0816(5) 0.6185(4) 0.8203(3) 0.0649(12) Uani d . 1 . C
  H21 -0.1788(5) 0.5634(4) 0.7772(3) 0.085(14) Uiso calc R 1 . H
  C22 0.0387(4) 0.5693(4) 0.8742(3) 0.0494(9) Uani d . 1 . C
  C23 0.0197(5) 0.4381(4) 0.8711(3) 0.0617(11) Uani d . 1 . C
  H23 -0.0748(5) 0.3787(4) 0.8279(3) 0.070(13) Uiso calc R 1 . H
  C24 0.1370(5) 0.3986(4) 0.9300(4) 0.0633(11) Uani d . 1 . C
  H24 0.1219(5) 0.3127(4) 0.9283(4) 0.079(13) Uiso calc R 1 . H
  C25 0.2805(5) 0.4846(3) 0.9934(3) 0.0546(10) Uani d . 1 . C
  H25 0.3605(5) 0.4556(3) 1.0334(3) 0.065(12) Uiso calc R 1 . H
  C26 0.3049(4) 0.6110(3) 0.9974(3) 0.0468(9) Uani d . 1 . C
  H26 0.4019(4) 0.6673(3) 1.0385(3) 0.037(9) Uiso calc R 1 . H
  C27 0.1826(4) 0.6566(3) 0.9390(3) 0.0387(8) Uani d . 1 . C
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
  I 0.0467(2) 0.04117(15) 0.0572(2) 0.01886(11) 0.02001(12) 0.02389(11)
  Cu 0.0430(3) 0.0402(2) 0.0388(2) 0.0087(2) 0.0081(2) 0.0144(2)
  P 0.0319(5) 0.0375(5) 0.0355(5) 0.0063(4) 0.0094(4) 0.0113(4)
  N 0.037(2) 0.043(2) 0.041(2) 0.0068(13) 0.0085(13) 0.0160(13)
  C1 0.031(2) 0.044(2) 0.042(2) 0.0058(15) 0.010(2) 0.012(2)
  C2 0.048(2) 0.054(2) 0.066(3) 0.001(2) 0.006(2) 0.024(2)
  C3 0.059(3) 0.052(2) 0.099(4) -0.012(2) 0.004(3) 0.027(3)
  C4 0.055(3) 0.054(3) 0.074(3) -0.012(2) 0.002(2) -0.005(2)
  C5 0.049(2) 0.081(3) 0.045(3) 0.004(2) 0.006(2) 0.008(2)
  C6 0.041(2) 0.061(2) 0.045(2) 0.001(2) 0.013(2) 0.014(2)
  C7 0.034(2) 0.038(2) 0.036(2) 0.0083(15) 0.0100(15) 0.0140(15)
  C8 0.037(2) 0.058(2) 0.044(2) 0.011(2) 0.006(2) 0.005(2)
  C9 0.048(2) 0.073(3) 0.046(2) 0.018(2) 0.014(2) -0.002(2)
  C10 0.042(2) 0.076(3) 0.066(3) 0.027(2) 0.028(2) 0.025(2)
  C11 0.029(2) 0.054(2) 0.065(3) 0.006(2) 0.014(2) 0.015(2)
  C12 0.039(2) 0.045(2) 0.044(2) 0.005(2) 0.010(2) 0.008(2)
  C13 0.034(2) 0.044(2) 0.032(2) 0.007(2) 0.0061(15) 0.0104(15)
  C14 0.040(2) 0.047(2) 0.044(2) 0.003(2) 0.008(2) 0.016(2)
  C15 0.062(3) 0.049(2) 0.055(2) -0.002(2) 0.008(2) 0.024(2)
  C16 0.092(4) 0.048(2) 0.063(3) 0.021(2) 0.008(3) 0.023(2)
  C17 0.084(3) 0.074(3) 0.061(3) 0.047(3) 0.029(3) 0.028(2)
  C18 0.059(2) 0.064(2) 0.050(2) 0.025(2) 0.021(2) 0.027(2)
  C19 0.044(2) 0.051(2) 0.062(3) 0.004(2) 0.003(2) 0.026(2)
  C20 0.044(2) 0.076(3) 0.076(3) 0.012(2) 0.001(2) 0.042(2)
  C21 0.037(2) 0.069(3) 0.070(3) -0.008(2) -0.002(2) 0.028(2)
  C22 0.042(2) 0.051(2) 0.049(2) 0.007(2) 0.011(2) 0.017(2)
  C23 0.054(3) 0.041(2) 0.070(3) -0.003(2) 0.010(2) 0.011(2)
  C24 0.072(3) 0.034(2) 0.077(3) 0.007(2) 0.025(2) 0.016(2)
  C25 0.058(2) 0.037(2) 0.061(2) 0.016(2) 0.014(2) 0.013(2)
  C26 0.042(2) 0.042(2) 0.045(2) 0.008(2) 0.007(2) 0.008(2)
  C27 0.040(2) 0.035(2) 0.035(2) 0.0039(15) 0.011(2) 0.0080(14)
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
  I Cu . 2.6617(6) yes
  I Cu 2_677 2.7059(5) yes
  Cu N . 2.097(3) yes
  Cu P . 2.2466(11) yes
  P C7 . 1.830(3) no
  P C1 . 1.834(3) no
  P C13 . 1.837(3) no
  N C19 . 1.321(4) no
  N C27 . 1.377(4) no
  C1 C2 . 1.387(5) no
  C1 C6 . 1.388(5) no
  C2 C3 . 1.377(6) no
  C3 C4 . 1.384(6) no
  C4 C5 . 1.360(6) no
  C5 C6 . 1.384(5) no
  C7 C8 . 1.384(5) no
  C7 C12 . 1.392(5) no
  C8 C9 . 1.375(5) no
  C9 C10 . 1.367(5) no
  C10 C11 . 1.375(5) no
  C11 C12 . 1.358(5) no
  C13 C14 . 1.383(5) no
  C13 C18 . 1.392(5) no
  C14 C15 . 1.376(5) no
  C15 C16 . 1.365(6) no
  C16 C17 . 1.366(6) no
  C17 C18 . 1.387(5) no
  C19 C20 . 1.391(5) no
  C20 C21 . 1.342(5) no
  C21 C22 . 1.400(5) no
  C22 C27 . 1.401(5) no
  C22 C23 . 1.417(5) no
  C23 C24 . 1.345(6) no
  C24 C25 . 1.391(5) no
  C25 C26 . 1.363(5) no
  C26 C27 . 1.416(5) no
_cod_database_code 2008269