#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012801.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_2012801
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m382
_journal_page_last  m384
_publ_section_title
;
\m-Cyano-1:2\k^2^C:N-tetracyano-1\k^4^C-(5-methyl-5-nitro-3,7-diazanonane-
1,9-diamine-2\k^4^N)-nitrosyl-1\kN-copper(II)iron(II) dihydrate
;
loop_
_publ_author_name
  'Shen, Liang'
  'Zhang, Yi-Jian'
  'Sheng, Guo-Ding'
  'Wang, Hua-Tong'
_chemical_formula_moiety  'C13 H21 Cu Fe N11 O3 , 2H2 O'
_chemical_formula_sum  'C13 H25 Cu Fe N11 O5'
_chemical_formula_iupac  '[Cu Fe (C8 H21 N5 O2) (C N)5 (N O)] , 2H2 O'
_chemical_formula_weight  534.83
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.470(2)
_cell_length_b  9.702(2)
_cell_length_c  14.648(3)
_cell_angle_alpha  85.550(10)
_cell_angle_beta  80.11(2)
_cell_angle_gamma  68.200(10)
_cell_volume  1100.9(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  291(2)
_exptl_crystal_density_diffrn  1.613
_diffrn_ambient_temperature  291(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 0.19133(3) 0.20779(3) 0.191616(17) 0.02803(9) Uani d . 1 . . Cu
  Fe -0.18785(4) 0.73472(3) 0.32692(2) 0.02823(10) Uani d . 1 . . Fe
  O1 0.7112(2) 0.3337(2) 0.09481(14) 0.0593(5) Uani d . 1 . . O
  O2 0.7135(14) 0.1735(11) 0.1990(12) 0.054(2) Uani d PD 0.50 . . O
  O4 0.2433(3) 0.6895(2) 0.59839(14) 0.0542(5) Uani d D 1 . . O
  O5 -0.6254(3) 0.8399(3) 0.04973(14) 0.0566(5) Uani d D 1 . . O
  N1 0.0791(3) 0.1023(2) 0.28877(14) 0.0411(5) Uani d . 1 . . N
  H1NA -0.0275 0.1641 0.3113 0.049 Uiso calc R 1 . . H
  H1NB 0.0702 0.0241 0.2639 0.049 Uiso calc R 1 . . H
  N2 0.3421(2) 0.20215(18) 0.28489(11) 0.0272(4) Uani d . 1 . . N
  H2N 0.4425 0.1237 0.2708 0.033 Uiso calc R 1 . . H
  N3 0.3198(2) 0.3044(2) 0.09380(12) 0.0301(4) Uani d . 1 . . N
  H3N 0.4236 0.2349 0.0718 0.036 Uiso calc R 1 . . H
  N4 0.0977(2) 0.1613(2) 0.08578(13) 0.0404(5) Uani d . 1 . . N
  H4NA 0.1249 0.0627 0.0832 0.049 Uiso calc R 1 . . H
  H4NB -0.0177 0.2054 0.0944 0.049 Uiso calc R 1 . . H
  N5 0.6355(2) 0.2906(2) 0.16278(14) 0.0375(4) Uani d D 1 . . N
  N6 -0.0187(2) 0.4357(2) 0.22588(14) 0.0383(5) Uani d . 1 . . N
  O3 -0.4086(3) 0.6420(2) 0.45856(14) 0.0692(6) Uani d . 1 . . O
  N8 0.0611(3) 0.8285(2) 0.17842(15) 0.0464(5) Uani d . 1 . . N
  N9 0.1116(3) 0.6357(3) 0.43963(18) 0.0657(7) Uani d . 1 . . N
  N10 -0.4574(3) 0.8736(2) 0.19694(14) 0.0446(5) Uani d . 1 . . N
  N11 -0.3116(3) 1.0431(2) 0.41346(15) 0.0494(5) Uani d . 1 . . N
  C1 0.1832(3) 0.0516(3) 0.36375(18) 0.0487(6) Uani d . 1 . . C
  H1A 0.2763 -0.0422 0.3479 0.058 Uiso calc R 1 . . H
  H1B 0.1128 0.0377 0.4206 0.058 Uiso calc R 1 . . H
  C2 0.2548(3) 0.1685(3) 0.37641(16) 0.0422(6) Uani d . 1 . . C
  H2A 0.1624 0.2578 0.4011 0.051 Uiso calc R 1 . . H
  H2B 0.3363 0.1330 0.4199 0.051 Uiso calc R 1 . . H
  C3 0.3868(3) 0.3335(2) 0.29182(15) 0.0318(5) Uani d . 1 . . C
  H3A 0.4719 0.3083 0.3331 0.038 Uiso calc R 1 . . H
  H3B 0.2847 0.4115 0.3211 0.038 Uiso calc R 1 . . H
  C4 0.4559(3) 0.3972(2) 0.20284(15) 0.0312(5) Uani d . 1 . . C
  C5 0.3478(3) 0.4329(2) 0.12536(15) 0.0328(5) Uani d . 1 . . C
  H5A 0.2368 0.5085 0.1465 0.039 Uiso calc R 1 . . H
  H5B 0.4037 0.4741 0.0730 0.039 Uiso calc R 1 . . H
  C6 0.2123(3) 0.3470(3) 0.01910(16) 0.0457(6) Uani d . 1 . . C
  H6A 0.2737 0.3769 -0.0362 0.055 Uiso calc R 1 . . H
  H6B 0.1067 0.4300 0.0384 0.055 Uiso calc R 1 . . H
  C7 0.1713(3) 0.2153(3) -0.00112(17) 0.0537(7) Uani d . 1 . . C
  H7A 0.0898 0.2438 -0.0446 0.064 Uiso calc R 1 . . H
  H7B 0.2753 0.1373 -0.0286 0.064 Uiso calc R 1 . . H
  C8 0.4822(3) 0.5369(3) 0.2282(2) 0.0486(6) Uani d . 1 . . C
  H8A 0.3743 0.6072 0.2564 0.058 Uiso calc R 1 . . H
  H8B 0.5255 0.5802 0.1732 0.058 Uiso calc R 1 . . H
  H8C 0.5632 0.5106 0.2710 0.058 Uiso calc R 1 . . H
  C9 -0.0858(3) 0.5470(2) 0.26230(15) 0.0309(5) Uani d . 1 . . C
  N7 -0.3177(3) 0.6788(2) 0.40502(13) 0.0380(4) Uani d . 1 . . N
  C11 -0.0329(3) 0.7968(2) 0.23372(16) 0.0337(5) Uani d . 1 . . C
  C12 0.0015(3) 0.6711(3) 0.39785(17) 0.0408(5) Uani d . 1 . . C
  C13 -0.3552(3) 0.8191(2) 0.24329(15) 0.0325(5) Uani d . 1 . . C
  C14 -0.2636(3) 0.9302(2) 0.37982(15) 0.0342(5) Uani d . 1 . . C
  O2' 0.6747(15) 0.1657(10) 0.1960(14) 0.068(4) Uani d PD 0.50 . . O
  H4OA 0.221(5) 0.662(4) 0.5513(15) 0.105(15) Uiso d D 1 . . H
  H4OB 0.270(4) 0.764(2) 0.5843(19) 0.071(11) Uiso d D 1 . . H
  H5OA -0.586(4) 0.853(4) 0.0936(15) 0.065(10) Uiso d D 1 . . H
  H5OB -0.706(3) 0.815(4) 0.072(2) 0.068(10) Uiso d 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 0.03029(15) 0.03079(15) 0.02506(15) -0.01437(11) -0.00042(10)
  -0.00438(10)
  Fe 0.02927(17) 0.02657(17) 0.02740(17) -0.00988(13) 0.00095(13) -0.00527(12)
  O1 0.0360(10) 0.0706(13) 0.0622(12) -0.0185(9) 0.0076(9) 0.0141(10)
  O2 0.018(5) 0.052(3) 0.078(4) -0.005(2) -0.002(4) 0.031(3)
  O4 0.0621(12) 0.0578(12) 0.0510(12) -0.0318(10) -0.0077(10) -0.0001(9)
  O5 0.0446(11) 0.0839(15) 0.0422(11) -0.0244(11) -0.0038(9) -0.0080(10)
  N1 0.0459(12) 0.0410(11) 0.0428(11) -0.0267(10) 0.0037(9) -0.0053(9)
  N2 0.0246(8) 0.0279(9) 0.0256(9) -0.0075(7) -0.0013(7) 0.0030(7)
  N3 0.0236(9) 0.0381(10) 0.0254(9) -0.0078(8) -0.0040(7) 0.0006(7)
  N4 0.0308(10) 0.0463(12) 0.0455(11) -0.0132(9) -0.0048(9) -0.0153(9)
  N5 0.0255(10) 0.0426(12) 0.0447(12) -0.0130(9) -0.0062(9) 0.0022(9)
  N6 0.0337(10) 0.0317(10) 0.0452(11) -0.0105(8) 0.0062(9) -0.0101(9)
  O3 0.0724(14) 0.0677(13) 0.0628(13) -0.0366(12) 0.0283(11) -0.0036(11)
  N8 0.0441(12) 0.0526(13) 0.0474(12) -0.0271(11) 0.0044(10) -0.0068(10)
  N9 0.0538(15) 0.0768(18) 0.0572(15) -0.0053(13) -0.0207(13) -0.0148(13)
  N10 0.0439(12) 0.0485(12) 0.0404(12) -0.0139(10) -0.0082(10) -0.0074(10)
  N11 0.0690(15) 0.0354(12) 0.0425(12) -0.0168(11) -0.0075(11) -0.0070(10)
  C1 0.0463(14) 0.0451(14) 0.0485(15) -0.0182(12) 0.0052(12) 0.0153(12)
  C2 0.0402(13) 0.0610(16) 0.0256(11) -0.0217(12) -0.0022(10) 0.0090(11)
  C3 0.0304(11) 0.0379(12) 0.0287(11) -0.0135(9) -0.0049(9) -0.0041(9)
  C4 0.0238(10) 0.0324(11) 0.0377(12) -0.0113(9) -0.0037(9) 0.0001(9)
  C5 0.0272(11) 0.0345(12) 0.0363(12) -0.0129(9) -0.0041(9) 0.0095(9)
  C6 0.0390(13) 0.0704(18) 0.0273(12) -0.0191(12) -0.0115(10) 0.0115(11)
  C7 0.0445(15) 0.087(2) 0.0307(13) -0.0222(14) -0.0082(11) -0.0149(13)
  C8 0.0453(15) 0.0409(14) 0.0672(18) -0.0242(12) -0.0081(13) -0.0042(13)
  C9 0.0272(11) 0.0317(12) 0.0329(11) -0.0118(9) 0.0005(9) -0.0018(9)
  N7 0.0421(11) 0.0309(10) 0.0363(11) -0.0113(9) 0.0043(9) -0.0067(8)
  C11 0.0347(12) 0.0307(11) 0.0380(12) -0.0134(10) -0.0046(10) -0.0087(9)
  C12 0.0415(13) 0.0391(13) 0.0365(13) -0.0084(11) -0.0028(11) -0.0097(10)
  C13 0.0347(12) 0.0300(11) 0.0329(11) -0.0141(10) 0.0032(10) -0.0089(9)
  C14 0.0400(12) 0.0338(12) 0.0287(11) -0.0137(10) -0.0043(9) -0.0015(9)
  O2' 0.017(5) 0.047(4) 0.115(6) 0.003(3) 0.016(4) 0.017(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
  Cu N1 . 2.0019(19) yes
  Cu N4 . 2.0076(19) yes
  Cu N2 . 2.0093(17) yes
  Cu N3 . 2.0322(18) yes
  Cu N6 . 2.2915(19) yes
  Fe N7 . 1.651(2) yes
  Fe C13 . 1.939(3) yes
  Fe C14 . 1.940(2) yes
  Fe C12 . 1.941(3) yes
  Fe C9 . 1.944(2) yes
  Fe C11 . 1.948(2) yes
  O1 N5 . 1.222(3) ?
  O2 N5 . 1.216(4) ?
  O4 H4OA . 0.83(3) ?
  O4 H4OB . 0.84(3) ?
  O5 H5OA . 0.81(3) ?
  O5 H5OB . 0.82(3) ?
  N1 C1 . 1.467(3) ?
  N1 H1NA . 0.90 ?
  N1 H1NB . 0.90 ?
  N2 C3 . 1.473(3) ?
  N2 C2 . 1.490(3) ?
  N2 H2N . 0.91 ?
  N3 C5 . 1.473(3) ?
  N3 C6 . 1.480(3) ?
  N3 H3N . 0.91 ?
  N4 C7 . 1.466(3) ?
  N4 H4NA . 0.90 ?
  N4 H4NB . 0.90 ?
  N5 O2' . 1.217(4) ?
  N5 C4 . 1.532(3) ?
  N6 C9 . 1.141(3) yes
  O3 N7 . 1.135(3) yes
  N8 C11 . 1.143(3) ?
  N9 C12 . 1.135(3) ?
  N10 C13 . 1.139(3) ?
  N11 C14 . 1.136(3) ?
  C1 C2 . 1.507(4) ?
  C1 H1A . 0.97 ?
  C1 H1B . 0.97 ?
  C2 H2A . 0.97 ?
  C2 H2B . 0.97 ?
  C3 C4 . 1.518(3) ?
  C3 H3A . 0.97 ?
  C3 H3B . 0.97 ?
  C4 C5 . 1.519(3) ?
  C4 C8 . 1.535(3) ?
  C5 H5A . 0.97 ?
  C5 H5B . 0.97 ?
  C6 C7 . 1.505(4) ?
  C6 H6A . 0.97 ?
  C6 H6B . 0.97 ?
  C7 H7A . 0.97 ?
  C7 H7B . 0.97 ?
  C8 H8A . 0.96 ?
  C8 H8B . 0.96 ?
  C8 H8C . 0.96 ?