#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006232.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_2006232
_journal_name_full 'Acta Crystallographica'
_journal_year 1997
_journal_volume C53
_journal_page_first 703
_journal_page_last 705
_publ_section_title
;
trans-Bis(cyanamidonitrato-N:O)bis(imidazole-N^3^)copper(II),
[Cu(CN~3~O~2~)~2~(C~3~H~4~N~2~)~2~]
;
loop_
_publ_author_name
 "Ko\<z\'i\<sek, Jozef"
 " Jes\'us Garc\'ia D\'iaz"
 " M\'aria Hvastijov\'a"
 ' Lothar J\"ager'
_chemical_formula_moiety '[Cu (C N3 O2)2 (C3 H4 N2)2 ]'
_chemical_formula_sum 'C8 H8 Cu N10 O4'
_chemical_formula_weight 371.76
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_space_group_name_Hall '-P 2ybc'
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 6.797(2)
_cell_length_b 13.558(6)
_cell_length_c 7.217(2)
_cell_angle_alpha 90.00
_cell_angle_beta 96.58(3)
_cell_angle_gamma 90.00
_cell_volume 660.7(4)
_cell_formula_units_Z 2
_cell_measurement_temperature 293(2)
_exptl_crystal_density_diffrn 1.869
_diffrn_ambient_temperature 293(2)
_refine_ls_R_factor_obs  .0359
_refine_ls_wR_factor_obs  .0963
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
 Cu1  .5000  .5000 0  .02531(15) Uani d S 1 . Cu
 N2  .4019(3)  .3659(2)  -.0008(3)  .0271(5) Uani d . 1 . N
 C3  .4973(4)  .2789(2)  -.0093(5)  .0350(6) Uani d . 1 . C
 H3  .6322(4)  .2735(2)  -.0185(5)  .042 Uiso calc R 1 . H
 C4  .3790(4)  .2030(2)  -.0032(4)  .0384(7) Uani d . 1 . C
 H4  .4092(4)  .1362(2)  -.0083(4)  .046 Uiso calc R 1 . H
 N5  .2098(4)  .2440(2)  .0116(4)  .0452(7) Uani d . 1 . N
 H5  .1010(4)  .2127(2)  .0192(4)  .054 Uiso calc R 1 . H
 C6  .2285(4)  .3414(2)  .0134(5)  .0384(7) Uani d . 1 . C
 H6  .1253(4)  .3853(2)  .0239(5)  .046 Uiso calc R 1 . H
 N7  .3053(3)  .5434(2)  .1734(4)  .0318(5) Uani d . 1 . N
 C8  .2286(3)  .5708(2)  .3000(4)  .0278(6) Uani d . 1 . C
 N9  .1258(3)  .6099(2)  .4287(4)  .0360(6) Uani d . 1 . N
 N10  .1844(3)  .5830(2)  .6158(4)  .0330(5) Uani d . 1 . N
 O11  .3172(3)  .5269(2)  .6535(3)  .0433(5) Uani d . 1 . O
 O12  .1007(3)  .6198(2)  .7447(3)  .0603(8) Uani d . 1 . O
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  .0230(2)  .0218(2)  .0332(3)  -.0014(2)  .0125(2)  -.0014(2)
 N2  .0257(10)  .0242(10)  .0329(13)  -.0036(8)  .0094(9)  -.0013(9)
 C3  .0324(11)  .0256(11)  .048(2)  .0029(13)  .0096(12)  .002(2)
 C4  .048(2)  .0248(13)  .043(2)  -.0044(12)  .0064(14)  .0008(13)
 N5  .0356(13)  .0350(13)  .066(2)  -.0169(10)  .0083(13)  -.0044(13)
 C6  .0272(12)  .0362(15)  .053(2)  -.0044(11)  .0103(13)  -.0060(14)
 N7  .0267(10)  .0298(12)  .0410(14)  .0000(9)  .0131(10)  -.0017(11)
 C8  .0219(10)  .0267(12)  .035(2)  -.0006(9)  .0031(11)  .0032(12)
 N9  .0268(11)  .0458(14)  .0365(14)  .0133(10)  .0087(10)  .0009(12)
 N10  .0241(10)  .0375(12)  .0387(14)  .0023(9)  .0099(10)  -.0014(11)
 O11  .0353(10)  .0470(12)  .0476(13)  .0157(9)  .0039(9)  .0054(11)
 O12  .0492(13)  .095(2)  .0408(14)  .0268(13)  .0201(11)  -.0067(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
 Cu1 N2 . 1.936(2) yes
 Cu1 N2 3_665 1.936(2) ?
 Cu1 N7 . 2.011(2) yes
 Cu1 N7 3_665 2.011(2) ?
 Cu1 O11 1_554 2.687(3) yes
 N2 C6 . 1.241(3) yes
 N2 C3 . 1.351(3) yes
 C3 C4 . 1.310(4) yes
 C3 C6 . 2.037(4) ?
 C3 H3 .  .93 ?
 C4 N5 . 1.292(4) yes
 C4 H4 .  .93 ?
 N5 C6 . 1.326(4) yes
 N5 H5 .  .86 ?
 C6 H6 .  .93 ?
 N7 C8 . 1.163(4) yes
 C8 N9 . 1.335(4) yes
 N9 N10 . 1.411(3) yes
 N10 O11 . 1.188(3) yes
 N10 O12 . 1.249(3) yes