#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202131.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_2202131
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m252
_journal_page_last  m254
_publ_section_title
;
A cyano-bridged binuclear Cu--Fe complex based on nitroprusside
;
loop_
_publ_author_name
  'Peng, Xi'
  'Kou, Hui-Zhong'
  'Xiong, Ming'
  'Wang, Ru-Ji'
_chemical_formula_moiety  'C15 H24 Cu Fe N12 O, H2 O'
_chemical_formula_sum  'C15 H26 Cu Fe N12 O2'
_chemical_formula_iupac  '[Cu Fe (C N)5 (C10 H24 N6) (N O)], H2 O'
_chemical_formula_weight  525.87
_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  9.3360(19)
_cell_length_b  11.013(2)
_cell_length_c  12.020(2)
_cell_angle_alpha  71.36(3)
_cell_angle_beta  81.26(3)
_cell_angle_gamma  72.34(3)
_cell_volume  1113.8(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.568
_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_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
  Cu 0.77316(3) 0.19966(3) 0.23429(2) 0.03550(8) Uani d . 1 . . Cu
  Fe 0.74402(4) 0.60421(3) 0.35536(3) 0.03773(9) Uani d . 1 . . Fe
  N1 0.6564(2) 0.3971(2) 0.27783(18) 0.0417(4) Uani d . 1 . . N
  N11 0.8694(2) 0.27642(19) 0.07684(17) 0.0378(4) Uani d . 1 . . N
  N8 0.6274(2) 0.17100(19) 0.14188(17) 0.0393(4) Uani d . 1 . . N
  C12 0.7580(3) 0.3966(2) 0.0057(2) 0.0434(5) Uani d . 1 . . C
  H12A 0.7206 0.4602 0.0506 0.052 Uiso calc R 1 . . H
  H12B 0.8106 0.4382 -0.0655 0.052 Uiso calc R 1 . . H
  C8 0.5429(3) 0.3037(3) 0.0658(2) 0.0434(5) Uani d . 1 . . C
  H8A 0.4632 0.2910 0.0313 0.052 Uiso calc R 1 . . H
  H8B 0.4959 0.3613 0.1153 0.052 Uiso calc R 1 . . H
  N7 0.6639(3) 0.1099(2) 0.37816(19) 0.0544(6) Uani d . 1 . . N
  H7A 0.7092 0.0220 0.4022 0.065 Uiso calc R 1 . . H
  H7D 0.6606 0.1448 0.4371 0.065 Uiso calc R 1 . . H
  C1 0.6819(3) 0.4770(2) 0.30800(19) 0.0360(4) Uani d . 1 . . C
  N10 0.8183(3) 0.1261(2) -0.0189(2) 0.0481(5) Uani d . 1 . . N
  N6 0.7541(3) 0.5095(3) 0.4939(2) 0.0538(6) Uani d . 1 . . N
  N9 0.6329(3) 0.3697(2) -0.02646(17) 0.0438(5) Uani d . 1 . . N
  C2 0.9498(3) 0.5218(3) 0.3081(2) 0.0458(5) Uani d . 1 . . C
  C9 0.7156(3) 0.0773(3) 0.0710(3) 0.0528(6) Uani d . 1 . . C
  H9A 0.7710 -0.0042 0.1247 0.063 Uiso calc R 1 . . H
  H9B 0.6444 0.0547 0.0355 0.063 Uiso calc R 1 . . H
  N2 1.0699(3) 0.4715(3) 0.2814(3) 0.0640(7) Uani d . 1 . . N
  C14 0.9965(3) 0.3178(3) 0.1016(3) 0.0554(7) Uani d . 1 . . C
  H14A 1.0657 0.3296 0.0326 0.067 Uiso calc R 1 . . H
  H14B 0.9579 0.4022 0.1194 0.067 Uiso calc R 1 . . H
  C3 0.5399(3) 0.7083(3) 0.3780(2) 0.0487(6) Uani d . 1 . . C
  N12 0.9671(3) 0.1821(3) 0.3008(2) 0.0580(6) Uani d . 1 . . N
  H12C 0.9502 0.2378 0.3451 0.070 Uiso calc R 1 . . H
  H12D 1.0029 0.0983 0.3466 0.070 Uiso calc R 1 . . H
  C4 0.8154(3) 0.7435(3) 0.3749(3) 0.0567(7) Uani d . 1 . . C
  C13 0.9293(3) 0.1690(3) 0.0157(3) 0.0521(6) Uani d . 1 . . C
  H13A 0.9906 0.2015 -0.0538 0.063 Uiso calc R 1 . . H
  H13B 0.9946 0.0925 0.0678 0.063 Uiso calc R 1 . . H
  N3 0.4217(3) 0.7724(3) 0.3931(3) 0.0702(7) Uani d . 1 . . N
  C15 1.0775(3) 0.2148(3) 0.2030(3) 0.0662(9) Uani d . 1 . . C
  H15A 1.1328 0.1355 0.1801 0.079 Uiso calc R 1 . . H
  H15B 1.1488 0.2483 0.2273 0.079 Uiso calc R 1 . . H
  C10 0.6518(4) 0.3376(3) -0.1377(2) 0.0577(7) Uani d . 1 . . C
  H10A 0.6893 0.4048 -0.1987 0.069 Uiso calc R 1 . . H
  H10B 0.5542 0.3409 -0.1590 0.069 Uiso calc R 1 . . H
  N4 0.8584(4) 0.8253(3) 0.3851(3) 0.0897(10) Uani d . 1 . . N
  O1 0.7584(4) 0.4390(3) 0.5854(2) 0.0961(10) Uani d . 1 . . O
  C7 0.5228(4) 0.1047(4) 0.2292(3) 0.0657(8) Uani d . 1 . . C
  H7B 0.4237 0.1351 0.1984 0.079 Uiso calc R 1 . . H
  H7C 0.5588 0.0091 0.2421 0.079 Uiso calc R 1 . . H
  C11 0.7594(4) 0.2010(3) -0.1333(3) 0.0691(9) Uani d . 1 . . C
  H11A 0.7072 0.1495 -0.1561 0.083 Uiso calc R 1 . . H
  H11B 0.8431 0.2124 -0.1905 0.083 Uiso calc R 1 . . H
  C6 0.5117(4) 0.1347(4) 0.3421(3) 0.0760(10) Uani d . 1 . . C
  H6A 0.4564 0.2271 0.3332 0.091 Uiso calc R 1 . . H
  H6B 0.4579 0.0789 0.4018 0.091 Uiso calc R 1 . . H
  C5 0.7237(3) 0.7078(2) 0.1910(2) 0.0428(5) Uani d . 1 . . C
  N5 0.7078(3) 0.7681(3) 0.0943(2) 0.0600(6) Uani d . 1 . . N
  O2 0.1115(3) 0.9018(3) 0.4235(3) 0.0776(7) Uani d . 1 . . O
  H200 0.198(6) 0.864(5) 0.396(4) 0.107(16) Uiso d . 1 . . H
  H201 0.053(6) 0.863(5) 0.412(5) 0.12(2) Uiso d . 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
  Cu 0.03836(15) 0.03184(14) 0.03338(13) -0.00707(11) -0.00449(10)
  -0.00680(10)
  Fe 0.04127(18) 0.03947(18) 0.03906(17) -0.01530(14) 0.00197(13) -0.01824(14)
  N1 0.0477(11) 0.0373(10) 0.0424(10) -0.0130(9) -0.0019(9) -0.0138(8)
  N11 0.0369(9) 0.0367(9) 0.0421(10) -0.0102(8) 0.0059(8) -0.0182(8)
  N8 0.0411(10) 0.0364(10) 0.0411(10) -0.0155(8) -0.0031(8) -0.0071(8)
  C12 0.0600(15) 0.0315(11) 0.0344(11) -0.0116(10) 0.0040(10) -0.0078(9)
  C8 0.0366(11) 0.0464(13) 0.0427(12) -0.0007(10) -0.0071(9) -0.0146(10)
  N7 0.0823(17) 0.0442(12) 0.0361(10) -0.0247(12) 0.0023(11) -0.0064(9)
  C1 0.0383(11) 0.0355(11) 0.0330(10) -0.0096(9) -0.0006(8) -0.0097(8)
  N10 0.0484(12) 0.0442(11) 0.0553(13) -0.0033(9) -0.0038(10) -0.0276(10)
  N6 0.0649(15) 0.0696(16) 0.0418(12) -0.0344(13) -0.0022(10) -0.0214(11)
  N9 0.0551(12) 0.0373(10) 0.0323(9) -0.0028(9) -0.0049(9) -0.0090(8)
  C2 0.0475(14) 0.0478(14) 0.0516(14) -0.0192(11) -0.0030(11) -0.0213(11)
  C9 0.0606(17) 0.0370(13) 0.0672(17) -0.0115(12) -0.0135(14) -0.0208(12)
  N2 0.0460(13) 0.0764(18) 0.0796(18) -0.0165(13) 0.0020(12) -0.0392(15)
  C14 0.0440(14) 0.0662(18) 0.0704(18) -0.0274(13) 0.0150(13) -0.0359(15)
  C3 0.0516(15) 0.0555(15) 0.0487(14) -0.0190(12) 0.0072(11) -0.0288(12)
  N12 0.0521(13) 0.0564(14) 0.0639(15) -0.0003(11) -0.0234(12) -0.0199(12)
  C4 0.0544(16) 0.0521(16) 0.0747(19) -0.0162(13) -0.0044(14) -0.0313(14)
  C13 0.0432(13) 0.0528(15) 0.0657(17) -0.0052(11) 0.0075(12) -0.0365(13)
  N3 0.0542(15) 0.084(2) 0.0781(19) -0.0118(14) 0.0081(14) -0.0428(16)
  C15 0.0350(13) 0.074(2) 0.101(3) -0.0058(13) -0.0057(15) -0.050(2)
  C10 0.075(2) 0.0601(17) 0.0329(12) -0.0077(15) -0.0078(12) -0.0141(12)
  N4 0.085(2) 0.0680(19) 0.141(3) -0.0291(17) -0.017(2) -0.053(2)
  O1 0.143(3) 0.122(2) 0.0422(12) -0.080(2) -0.0177(14) -0.0022(13)
  C7 0.0629(19) 0.075(2) 0.0647(18) -0.0413(17) 0.0024(15) -0.0088(16)
  C11 0.084(2) 0.074(2) 0.0493(16) -0.0012(17) -0.0066(15) -0.0364(16)
  C6 0.082(2) 0.089(3) 0.0613(19) -0.049(2) 0.0243(18) -0.0159(18)
  C5 0.0447(13) 0.0385(12) 0.0481(13) -0.0179(10) 0.0046(10) -0.0137(10)
  N5 0.0680(16) 0.0538(14) 0.0536(14) -0.0227(12) 0.0039(12) -0.0071(11)
  O2 0.0551(14) 0.0837(18) 0.102(2) -0.0005(13) -0.0116(14) -0.0514(16)
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
  Cu N7 . 1.998(2) yes
  Cu N11 . 2.006(2) yes
  Cu N12 . 2.021(2) yes
  Cu N8 . 2.032(2) yes
  Cu N1 . 2.303(2) yes
  Fe N6 . 1.657(2) yes
  Fe C1 . 1.931(2) yes
  Fe C3 . 1.933(3) yes
  Fe C4 . 1.937(3) yes
  Fe C2 . 1.944(3) yes
  Fe C5 . 1.945(3) yes
  N1 C1 . 1.149(3) yes
  N11 C14 . 1.492(3) no
  N11 C12 . 1.509(3) no
  N11 C13 . 1.511(3) no
  N8 C7 . 1.490(3) no
  N8 C8 . 1.503(3) no
  N8 C9 . 1.517(3) no
  C12 N9 . 1.422(3) no
  C12 H12A . 0.9700 no
  C12 H12B . 0.9700 no
  C8 N9 . 1.427(3) no
  C8 H8A . 0.9700 no
  C8 H8B . 0.9700 no
  N7 C6 . 1.469(4) no
  N7 H7A . 0.9000 no
  N7 H7D . 0.9000 no
  N10 C9 . 1.415(4) no
  N10 C13 . 1.423(3) no
  N10 C11 . 1.450(4) no
  N6 O1 . 1.124(3) yes
  N9 C10 . 1.462(3) no
  C2 N2 . 1.138(4) yes
  C9 H9A . 0.9700 no
  C9 H9B . 0.9700 no
  C14 C15 . 1.490(5) no
  C14 H14A . 0.9700 no
  C14 H14B . 0.9700 no
  C3 N3 . 1.139(4) yes
  N12 H12C . 0.9000 no
  N12 H12D . 0.9000 no
  C4 N4 . 1.136(4) yes
  C13 H13A . 0.9700 no
  C13 H13B . 0.9700 no
  C15 H15A . 0.9700 no
  C15 H15B . 0.9700 no
  C10 C11 . 1.525(4) no
  C10 H10A . 0.9700 no
  C10 H10B . 0.9700 no
  C7 C6 . 1.478(5) no
  C7 H7B . 0.9700 no
  C7 H7C . 0.9700 no
  C11 H11A . 0.9700 no
  C11 H11B . 0.9700 no
  C6 H6A . 0.9700 no
  C6 H6B . 0.9700 no
  C5 N5 . 1.146(3) yes
  O2 H200 . 0.86(5) no
  O2 H201 . 0.83(5) no
_cod_database_code 2202131