#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202391.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_2202391
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m1041
_journal_page_last  m1043
_publ_section_title
;
Di-\m-iodo-bis[(acetonitrile-\kN)(triphenylphosphite-\kP)copper(I)]
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'N\"ather, Christian'
  'Steinhoff, Tobias'
  'Je\&s, Inke'
_chemical_formula_moiety  'C40 H36 Cu2 I2 N2 O6 P2'
_chemical_formula_sum  'C40 H36 Cu2 I2 N2 O6 P2'
_chemical_formula_iupac  '[Cu2 I2 (C2 H3 N)2 (C18 H15 O3 P)2]'
_chemical_formula_weight  1083.53
_symmetry_cell_setting  monoclinic
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  9.0239(6)
_cell_length_b  30.1204(16)
_cell_length_c  8.4220(5)
_cell_angle_alpha  90.00
_cell_angle_beta  112.139(7)
_cell_angle_gamma  90.00
_cell_volume  2120.4(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.697
_diffrn_ambient_temperature  293
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 0.11001(3) 0.040175(10) 0.60058(4) 0.02639(10) Uani d . 1 . . Cu
  I1 -0.00005(2) 0.025384(6) 0.26613(2) 0.03119(8) Uani d . 1 . . I
  P1 0.04610(7) 0.10669(2) 0.66251(8) 0.02220(15) Uani d . 1 . . P
  O1 -0.0147(2) 0.14483(6) 0.5173(2) 0.0284(4) Uani d . 1 . . O
  C1 0.0873(3) 0.17001(8) 0.4615(3) 0.0235(5) Uani d . 1 . . C
  C2 0.0743(3) 0.21552(9) 0.4677(4) 0.0329(6) Uani d . 1 . . C
  H2 0.0057 0.2283 0.5139 0.039 Uiso calc R 1 . . H
  C3 0.1652(4) 0.24196(9) 0.4038(4) 0.0395(7) Uani d . 1 . . C
  H3 0.1562 0.2727 0.4053 0.047 Uiso calc R 1 . . H
  C4 0.2684(4) 0.22281(10) 0.3383(4) 0.0383(7) Uani d . 1 . . C
  H4 0.3294 0.2407 0.2963 0.046 Uiso calc R 1 . . H
  C5 0.2818(3) 0.17702(9) 0.3345(4) 0.0332(6) Uani d . 1 . . C
  H5 0.3518 0.1643 0.2901 0.040 Uiso calc R 1 . . H
  C6 0.1909(3) 0.15012(8) 0.3970(3) 0.0274(5) Uani d . 1 . . C
  H6 0.1996 0.1194 0.3955 0.033 Uiso calc R 1 . . H
  O2 0.1801(2) 0.13650(6) 0.8069(2) 0.0256(4) Uani d . 1 . . O
  C11 0.3018(3) 0.11841(8) 0.9511(3) 0.0223(5) Uani d . 1 . . C
  C12 0.4532(3) 0.13632(10) 0.9948(4) 0.0328(6) Uani d . 1 . . C
  H12 0.4724 0.1584 0.9279 0.039 Uiso calc R 1 . . H
  C13 0.5761(3) 0.12070(11) 1.1404(4) 0.0415(7) Uani d . 1 . . C
  H13 0.6784 0.1324 1.1706 0.050 Uiso calc R 1 . . H
  C14 0.5485(3) 0.08803(10) 1.2407(4) 0.0384(7) Uani d . 1 . . C
  H14 0.6317 0.0776 1.3373 0.046 Uiso calc R 1 . . H
  C15 0.3958(3) 0.07098(9) 1.1963(4) 0.0323(6) Uani d . 1 . . C
  H15 0.3763 0.0493 1.2648 0.039 Uiso calc R 1 . . H
  C16 0.2709(3) 0.08585(8) 1.0500(3) 0.0253(5) Uani d . 1 . . C
  H16 0.1686 0.0741 1.0195 0.030 Uiso calc R 1 . . H
  O3 -0.1047(2) 0.10662(6) 0.7197(2) 0.0272(4) Uani d . 1 . . O
  C21 -0.1642(3) 0.14504(8) 0.7717(3) 0.0241(5) Uani d . 1 . . C
  C22 -0.1033(3) 0.15657(9) 0.9433(3) 0.0280(5) Uani d . 1 . . C
  H22 -0.0206 0.1403 1.0219 0.034 Uiso calc R 1 . . H
  C23 -0.1673(3) 0.19273(9) 0.9963(4) 0.0320(6) Uani d . 1 . . C
  H23 -0.1271 0.2009 1.1112 0.038 Uiso calc R 1 . . H
  C24 -0.2907(3) 0.21681(9) 0.8794(4) 0.0324(6) Uani d . 1 . . C
  H24 -0.3323 0.2413 0.9156 0.039 Uiso calc R 1 . . H
  C25 -0.3525(3) 0.20444(10) 0.7081(4) 0.0370(6) Uani d . 1 . . C
  H25 -0.4368 0.2204 0.6299 0.044 Uiso calc R 1 . . H
  C26 -0.2887(3) 0.16832(10) 0.6532(4) 0.0331(6) Uani d . 1 . . C
  H26 -0.3292 0.1600 0.5385 0.040 Uiso calc R 1 . . H
  N1 0.3502(3) 0.03450(8) 0.6860(4) 0.0369(6) Uani d . 1 . . N
  C41 0.4840(3) 0.03922(10) 0.7510(4) 0.0330(6) Uani d . 1 . . C
  C42 0.6553(4) 0.04523(12) 0.8394(6) 0.0614(11) Uani d . 1 . . C
  H42A 0.6779 0.0760 0.8687 0.092 Uiso calc R 1 . . H
  H42B 0.7092 0.0361 0.7659 0.092 Uiso calc R 1 . . H
  H42C 0.6922 0.0276 0.9420 0.092 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 0.02212(16) 0.02615(17) 0.02937(19) 0.00179(12) 0.00796(13) -0.00245(12)
  I1 0.04037(12) 0.03117(12) 0.02448(12) -0.00781(7) 0.01501(8) -0.00324(6)
  P1 0.0227(3) 0.0229(3) 0.0206(3) 0.0011(2) 0.0077(2) -0.0008(2)
  O1 0.0265(9) 0.0346(10) 0.0243(10) 0.0087(7) 0.0096(7) 0.0080(7)
  C1 0.0292(12) 0.0241(12) 0.0140(12) 0.0040(10) 0.0044(9) 0.0025(9)
  C2 0.0431(16) 0.0260(13) 0.0250(14) 0.0098(11) 0.0076(11) -0.0007(11)
  C3 0.0537(18) 0.0212(13) 0.0324(16) 0.0002(12) 0.0036(13) 0.0013(11)
  C4 0.0426(16) 0.0381(16) 0.0258(15) -0.0137(12) 0.0032(12) 0.0067(12)
  C5 0.0335(14) 0.0399(16) 0.0269(15) -0.0027(11) 0.0124(11) -0.0018(11)
  C6 0.0348(14) 0.0227(13) 0.0253(14) 0.0026(10) 0.0119(11) -0.0007(10)
  O2 0.0292(9) 0.0219(9) 0.0235(10) -0.0015(7) 0.0075(7) 0.0034(7)
  C11 0.0231(12) 0.0218(12) 0.0222(13) 0.0003(9) 0.0088(9) -0.0017(9)
  C12 0.0310(14) 0.0398(15) 0.0316(16) -0.0109(11) 0.0164(12) -0.0011(11)
  C13 0.0242(14) 0.0590(19) 0.0405(18) -0.0079(13) 0.0112(12) -0.0068(14)
  C14 0.0302(14) 0.0460(18) 0.0314(16) 0.0092(12) 0.0030(12) -0.0007(12)
  C15 0.0385(15) 0.0248(13) 0.0322(15) 0.0032(11) 0.0118(12) 0.0043(11)
  C16 0.0253(12) 0.0228(12) 0.0293(14) -0.0027(9) 0.0122(10) 0.0008(10)
  O3 0.0264(9) 0.0256(9) 0.0327(11) -0.0014(7) 0.0146(8) -0.0045(7)
  C21 0.0229(12) 0.0260(12) 0.0253(14) -0.0060(9) 0.0114(10) -0.0037(10)
  C22 0.0254(12) 0.0338(14) 0.0225(13) -0.0017(10) 0.0065(10) 0.0002(10)
  C23 0.0329(14) 0.0387(16) 0.0240(14) -0.0074(11) 0.0102(11) -0.0099(11)
  C24 0.0333(14) 0.0299(14) 0.0399(17) -0.0030(11) 0.0205(12) -0.0081(12)
  C25 0.0347(15) 0.0432(17) 0.0329(16) 0.0113(12) 0.0126(12) 0.0044(12)
  C26 0.0323(14) 0.0433(16) 0.0202(14) 0.0044(12) 0.0059(11) -0.0036(11)
  N1 0.0245(13) 0.0351(13) 0.0480(16) 0.0018(9) 0.0102(11) -0.0031(11)
  C41 0.0259(15) 0.0272(13) 0.0481(18) 0.0007(10) 0.0163(13) -0.0023(11)
  C42 0.0241(15) 0.049(2) 0.105(3) -0.0066(14) 0.0175(18) -0.019(2)
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 . 2.018(2) y
  Cu1 P1 . 2.2011(7) y
  Cu1 I1 3_556 2.6427(4) y
  Cu1 I1 . 2.6477(4) y
  I1 Cu1 3_556 2.6427(4) n
  P1 O3 . 1.6054(18) n
  P1 O1 . 1.6159(18) n
  P1 O2 . 1.6247(18) n
  O1 C1 . 1.403(3) n
  C1 C2 . 1.379(4) n
  C1 C6 . 1.382(4) n
  C2 C3 . 1.389(4) n
  C2 H2 . 0.9300 n
  C3 C4 . 1.375(5) n
  C3 H3 . 0.9300 n
  C4 C5 . 1.386(4) n
  C4 H4 . 0.9300 n
  C5 C6 . 1.390(4) n
  C5 H5 . 0.9300 n
  C6 H6 . 0.9300 n
  O2 C11 . 1.404(3) n
  C11 C16 . 1.381(3) n
  C11 C12 . 1.384(3) n
  C12 C13 . 1.389(4) n
  C12 H12 . 0.9300 n
  C13 C14 . 1.380(5) n
  C13 H13 . 0.9300 n
  C14 C15 . 1.383(4) n
  C14 H14 . 0.9300 n
  C15 C16 . 1.394(4) n
  C15 H15 . 0.9300 n
  C16 H16 . 0.9300 n
  O3 C21 . 1.413(3) n
  C21 C26 . 1.380(4) n
  C21 C22 . 1.383(4) n
  C22 C23 . 1.383(4) n
  C22 H22 . 0.9300 n
  C23 C24 . 1.382(4) n
  C23 H23 . 0.9300 n
  C24 C25 . 1.387(4) n
  C24 H24 . 0.9300 n
  C25 C26 . 1.389(4) n
  C25 H25 . 0.9300 n
  C26 H26 . 0.9300 n
  N1 C41 . 1.131(3) n
  C41 C42 . 1.452(4) n
  C42 H42A . 0.9600 n
  C42 H42B . 0.9600 n
  C42 H42C . 0.9600 n
_cod_database_code 2202391