#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202479.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_2202479
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m630
_journal_page_last  m632
_publ_section_title
;
A pentanuclear complex exhibiting two short Ni---Cu
distances
;
loop_
_publ_author_name
  'Robert T. Stibrany'
  'Harvey J. Schugar'
  'Joseph A. Potenza'
_chemical_formula_moiety  'C28 H56 Cl3 Cu3 N4 Ni2 S4, 2C3 H7 N O'
_chemical_formula_sum  'C34 H70 Cl3 Cu3 N6 Ni2 O2 S4'
_chemical_formula_iupac  '[Cu3 Ni2 Cl3 (C14 H28 N2 S2)2], 2C3 H7 N O'
_chemical_formula_weight  1137.61
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
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'
_cell_length_a  11.874(3)
_cell_length_b  20.058(4)
_cell_length_c  21.348(5)
_cell_angle_alpha  90.00
_cell_angle_beta  100.480(10)
_cell_angle_gamma  90.00
_cell_volume  4999.4(19)
_cell_formula_units_Z  4
_cell_measurement_temperature  223.0(10)
_exptl_crystal_density_diffrn  1.511
_diffrn_ambient_temperature  223.0(10)
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
  Cu2 0.0000 0.17093(3) 0.7500 0.03928(16) Uani d S 1 . . Cu
  Ni 0.17797(3) 0.031088(18) 0.679617(16) 0.03369(13) Uani d . 1 . . Ni
  Cu1 -0.04823(4) 0.00549(2) 0.66571(2) 0.04442(15) Uani d P 0.92 . . Cu
  S1 0.04643(7) 0.10715(4) 0.67399(3) 0.0393(2) Uani d . 1 . . S
  S2 0.18955(7) 0.00427(4) 0.77901(3) 0.0394(2) Uani d . 1 . . S
  Cl2 0.0000 0.27912(6) 0.7500 0.0718(4) Uani d S 1 . . Cl
  N2 0.2597(2) -0.04935(14) 0.66734(12) 0.0413(6) Uani d . 1 . . N
  C8 0.3167(3) -0.04286(16) 0.61172(14) 0.0410(8) Uani d . 1 . . C
  H8 0.3892 -0.0190 0.6252 0.049 Uiso calc R 1 . . H
  N1 0.2083(3) 0.05945(15) 0.59711(11) 0.0413(6) Uani d . 1 . . N
  C13 0.1723(3) -0.13401(16) 0.76803(16) 0.0521(9) Uani d . 1 . . C
  H13A 0.1214 -0.1273 0.7281 0.078 Uiso calc R 1 . . H
  H13B 0.1292 -0.1344 0.8019 0.078 Uiso calc R 1 . . H
  H13C 0.2113 -0.1758 0.7672 0.078 Uiso calc R 1 . . H
  C2 0.1154(3) 0.10007(17) 0.56075(14) 0.0480(8) Uani d . 1 . . C
  H2A 0.0516 0.0714 0.5432 0.058 Uiso calc R 1 . . H
  H2B 0.1424 0.1215 0.5255 0.058 Uiso calc R 1 . . H
  C10 0.2587(3) -0.07843(15) 0.77872(13) 0.0401(7) Uani d . 1 . . C
  C7 0.3427(3) -0.10912(18) 0.58218(16) 0.0533(9) Uani d . 1 . . C
  H7A 0.2723 -0.1341 0.5694 0.064 Uiso calc R 1 . . H
  H7B 0.3939 -0.1354 0.6133 0.064 Uiso calc R 1 . . H
  C4 0.2969(3) 0.01492(19) 0.50589(16) 0.0554(9) Uani d . 1 . . C
  H4A 0.2453 0.0409 0.4747 0.066 Uiso calc R 1 . . H
  H4B 0.3658 0.0409 0.5196 0.066 Uiso calc R 1 . . H
  C1 0.0748(3) 0.15282(16) 0.60251(14) 0.0443(8) Uani d . 1 . . C
  C9 0.3280(3) -0.07502(17) 0.72536(14) 0.0475(8) Uani d . 1 . . C
  H9A 0.3940 -0.0465 0.7383 0.057 Uiso calc R 1 . . H
  H9B 0.3555 -0.1192 0.7175 0.057 Uiso calc R 1 . . H
  C5 0.3270(4) -0.0497(2) 0.47584(16) 0.0647(11) Uani d . 1 . . C
  H5A 0.3692 -0.0396 0.4421 0.078 Uiso calc R 1 . . H
  H5B 0.2570 -0.0724 0.4568 0.078 Uiso calc R 1 . . H
  C3 0.2397(3) -0.00015(16) 0.56316(14) 0.0433(8) Uani d . 1 . . C
  H3 0.1695 -0.0254 0.5478 0.052 Uiso calc R 1 . . H
  C6 0.3986(4) -0.0961(2) 0.52387(16) 0.0634(10) Uani d . 1 . . C
  H6A 0.4737 -0.0764 0.5379 0.076 Uiso calc R 1 . . H
  H6B 0.4091 -0.1382 0.5033 0.076 Uiso calc R 1 . . H
  C14 0.3394(3) -0.08767(19) 0.84267(14) 0.0545(9) Uani d . 1 . . C
  H14A 0.3806 -0.1288 0.8422 0.082 Uiso calc R 1 . . H
  H14B 0.2956 -0.0888 0.8763 0.082 Uiso calc R 1 . . H
  H14C 0.3926 -0.0512 0.8496 0.082 Uiso calc R 1 . . H
  C11 0.1662(4) 0.20574(17) 0.62444(19) 0.0627(10) Uani d . 1 . . C
  H11A 0.1825 0.2295 0.5881 0.094 Uiso calc R 1 . . H
  H11B 0.2347 0.1846 0.6463 0.094 Uiso calc R 1 . . H
  H11C 0.1387 0.2364 0.6527 0.094 Uiso calc R 1 . . H
  C12 -0.0367(3) 0.1845(2) 0.56874(17) 0.0671(11) Uani d . 1 . . C
  H12A -0.0225 0.2094 0.5325 0.101 Uiso calc R 1 . . H
  H12B -0.0656 0.2139 0.5976 0.101 Uiso calc R 1 . . H
  H12C -0.0920 0.1502 0.5548 0.101 Uiso calc R 1 . . H
  C20 0.4637(4) 0.8771(2) 0.3350(2) 0.0805(13) Uani d . 1 . . C
  H20 0.4150 0.9105 0.3156 0.097 Uiso calc R 1 . . H
  N20 0.4162(3) 0.82035(17) 0.34396(18) 0.0708(9) Uani d . 1 . . N
  O20 0.5632(3) 0.89125(19) 0.3489(2) 0.1264(15) Uani d . 1 . . O
  C22 0.2946(4) 0.8096(3) 0.3260(3) 0.119(2) Uani d . 1 . . C
  H22A 0.2561 0.8518 0.3201 0.178 Uiso calc R 1 . . H
  H22B 0.2676 0.7852 0.3590 0.178 Uiso calc R 1 . . H
  H22C 0.2791 0.7847 0.2870 0.178 Uiso calc R 1 . . H
  C21 0.4853(6) 0.7680(3) 0.3765(4) 0.158(3) Uani d . 1 . . C
  H21A 0.5176 0.7421 0.3463 0.237 Uiso calc R 1 . . H
  H21B 0.4389 0.7398 0.3978 0.237 Uiso calc R 1 . . H
  H21C 0.5459 0.7870 0.4073 0.237 Uiso calc R 1 . . H
  H1N 0.266(3) 0.0838(16) 0.6078(15) 0.040(10) Uiso d . 1 . . H
  H2N 0.195(3) -0.0756(18) 0.6587(15) 0.049(10) Uiso d . 1 . . H
  Cl1 -0.01524(7) -0.07899(4) 0.60242(3) 0.0496(2) Uani d . 1 . . Cl
  Cu1A -0.0156(5) -0.0217(3) 0.6948(3) 0.0450(13) Uiso d P 0.08 . . Cu
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
  Cu2 0.0394(3) 0.0301(3) 0.0489(3) 0.000 0.0095(2) 0.000
  Ni 0.0365(2) 0.0336(2) 0.0330(2) 0.00049(17) 0.01163(16) 0.00024(15)
  Cu1 0.0472(3) 0.0459(3) 0.0433(3) -0.0092(2) 0.0166(2) -0.0038(2)
  S1 0.0476(5) 0.0307(4) 0.0429(4) -0.0013(4) 0.0166(4) 0.0027(3)
  S2 0.0472(5) 0.0359(4) 0.0384(4) 0.0079(4) 0.0163(4) 0.0019(3)
  Cl2 0.0780(11) 0.0281(6) 0.1187(12) 0.000 0.0428(9) 0.000
  N2 0.0435(18) 0.0437(16) 0.0399(14) 0.0057(14) 0.0157(12) -0.0010(12)
  C8 0.0405(19) 0.0463(19) 0.0402(16) 0.0011(15) 0.0176(14) -0.0043(14)
  N1 0.0409(17) 0.0488(17) 0.0360(13) -0.0046(15) 0.0118(12) 0.0013(12)
  C13 0.072(3) 0.0378(19) 0.0498(18) 0.0081(18) 0.0188(17) 0.0024(15)
  C2 0.052(2) 0.056(2) 0.0368(16) 0.0034(17) 0.0099(15) 0.0118(15)
  C10 0.044(2) 0.0379(18) 0.0397(15) 0.0135(15) 0.0109(14) 0.0037(13)
  C7 0.060(2) 0.056(2) 0.0497(18) 0.0039(18) 0.0247(17) -0.0101(16)
  C4 0.056(2) 0.072(2) 0.0441(18) 0.0033(19) 0.0252(17) 0.0043(17)
  C1 0.049(2) 0.0427(19) 0.0429(16) 0.0023(16) 0.0140(15) 0.0113(14)
  C9 0.047(2) 0.055(2) 0.0425(16) 0.0175(17) 0.0144(15) 0.0035(15)
  C5 0.069(3) 0.089(3) 0.0435(18) -0.004(2) 0.0288(18) -0.0124(19)
  C3 0.043(2) 0.055(2) 0.0362(15) -0.0019(16) 0.0173(14) -0.0029(14)
  C6 0.077(3) 0.069(3) 0.053(2) 0.007(2) 0.0322(19) -0.0112(18)
  C14 0.057(2) 0.063(2) 0.0418(17) 0.0182(19) 0.0059(16) 0.0012(16)
  C11 0.073(3) 0.042(2) 0.079(2) -0.0055(19) 0.030(2) 0.0100(19)
  C12 0.071(3) 0.072(3) 0.059(2) 0.022(2) 0.0130(19) 0.018(2)
  C20 0.061(3) 0.063(3) 0.115(4) -0.001(2) 0.008(3) -0.011(3)
  N20 0.049(2) 0.054(2) 0.107(3) 0.0014(17) 0.0049(18) -0.0177(19)
  O20 0.055(2) 0.099(3) 0.216(5) -0.024(2) 0.000(2) -0.023(3)
  C22 0.063(3) 0.094(4) 0.196(6) -0.020(3) 0.019(4) -0.030(4)
  C21 0.143(7) 0.099(5) 0.216(8) 0.018(4) -0.008(5) 0.042(5)
  Cl1 0.0514(5) 0.0604(5) 0.0391(4) -0.0092(4) 0.0141(4) -0.0126(4)
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
  Ni S1 . 2.1710(9) yes
  Ni S2 . 2.1690(9) yes
  Ni N1 . 1.946(2) yes
  Ni N2 . 1.925(3) yes
  Cu1 Cl1 . 2.2455(10) yes
  Cu1A Cl1 . 2.282(5) yes
  Cu1 S1 . 2.3196(10) yes
  Cu1A S1 . 2.746(6) yes
  Cu1 S2 2_556 2.2202(9) yes
  S2 Cu1A 2_556 2.296(6) yes
  Ni Cu1 . 2.6973(8) yes
  Ni Cu1A . 2.604(5) yes
  Cu2 Cl2 . 2.1699(14) yes
  Cu2 S1 . 2.2134(8) yes
  Cu1 Cu1A . 0.863(7) ?
  Cu1 Cu1A 2_556 2.987(6) ?
  S1 C1 . 1.862(3) ?
  S2 C10 . 1.851(3) ?
  S2 Cu1A . 2.801(6) ?
  N2 C9 . 1.446(4) ?
  N2 C8 . 1.476(4) ?
  N2 H2N . 0.92(3) ?
  C8 C3 . 1.517(5) ?
  C8 C7 . 1.526(4) ?
  C8 H8 . 0.98 ?
  N1 C2 . 1.474(4) ?
  N1 C3 . 1.480(4) ?
  N1 H1N . 0.84(3) ?
  C13 C10 . 1.504(5) ?
  C13 H13A . 0.96 ?
  C13 H13B . 0.96 ?
  C13 H13C . 0.96 ?
  C2 C1 . 1.518(4) ?
  C2 H2A . 0.97 ?
  C2 H2B . 0.97 ?
  C10 C9 . 1.523(4) ?
  C10 C14 . 1.530(4) ?
  C7 C6 . 1.536(4) ?
  C7 H7A . 0.97 ?
  C7 H7B . 0.97 ?
  C4 C5 . 1.518(5) ?
  C4 C3 . 1.533(4) ?
  C4 H4A . 0.97 ?
  C4 H4B . 0.97 ?
  C1 C12 . 1.526(5) ?
  C1 C11 . 1.529(5) ?
  C9 H9A . 0.97 ?
  C9 H9B . 0.97 ?
  C5 C6 . 1.523(5) ?
  C5 H5A . 0.97 ?
  C5 H5B . 0.97 ?
  C3 H3 . 0.98 ?
  C6 H6A . 0.97 ?
  C6 H6B . 0.97 ?
  C14 H14A . 0.96 ?
  C14 H14B . 0.96 ?
  C14 H14C . 0.96 ?
  C11 H11A . 0.96 ?
  C11 H11B . 0.96 ?
  C11 H11C . 0.96 ?
  C12 H12A . 0.96 ?
  C12 H12B . 0.96 ?
  C12 H12C . 0.96 ?
  C20 O20 . 1.199(5) ?
  C20 N20 . 1.300(5) ?
  C20 H20 . 0.93 ?
  N20 C21 . 1.432(7) ?
  N20 C22 . 1.441(5) ?
  C22 H22A . 0.96 ?
  C22 H22B . 0.96 ?
  C22 H22C . 0.96 ?
  C21 H21A . 0.96 ?
  C21 H21B . 0.96 ?
  C21 H21C . 0.96 ?
  Cu1A Cu1A 2_556 2.320(12) ?