#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012965.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_2012965
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m523
_journal_page_last  m528
_publ_section_title
;
Low-dimensional compounds containing cyano groups. IV.
Bis(2,2'-bipyridine-\k^2^N,N')(dicyanamido-\kN')copper(II) perchlorate and
\m-dicyanamido-\k^2^N^1^:N^3^-bis[bis(2,2'-bipyridine-\k^2^N,N')copper(II)]
tris(perchlorate) ethanol hemisolvate: complexes with unusual dicyanamide
coordination
;
loop_
_publ_author_name
  "Poto\<c\<n\'ak, Ivan"
  "Bur\<c\'ak, Milan"
  'Massa, Werner'
  "J\"ager, Lothar"
_chemical_formula_moiety  'C22 H16 N7 Cu + , Cl O4 -'
_chemical_formula_sum  'C22 H16 Cl Cu N7 O4'
_chemical_formula_iupac  '[Cu (C10 H8 N2)2 (C2 N3)] Cl O4'
_chemical_formula_weight  541.41
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  8.7343(4)
_cell_length_b  17.9450(9)
_cell_length_c  28.7230(17)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  4502.0(4)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.598
_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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
  Cl1 0.30387(8) 0.27579(3) 0.15764(2) 0.0438(2) Uani . . 1.000 Cl
  O1 0.2975(3) 0.30780(14) 0.11289(9) 0.0894(10) Uani . . 1.000 O
  O2 0.1895(3) 0.30149(13) 0.18853(11) 0.0958(11) Uani . . 1.000 O
  O3 0.2929(3) 0.19614(10) 0.15371(7) 0.0668(8) Uani . . 1.000 O
  O4 0.4494(3) 0.29272(14) 0.17746(8) 0.0736(9) Uani . . 1.000 O
  Cu1 0.52177(3) 0.059620(10)
  0.127510(10)
  0.03120(10)
  Uani . . 1.000 Cu
  N1 0.0416(3) 0.06184(14) 0.10884(9) 0.0530(9) Uani . . 1.000 N
  N2 0.3086(3) 0.02478(12) 0.11532(7) 0.0407(8) Uani . . 1.000 N
  N3 -0.0563(3) 0.15526(14) 0.05380(9) 0.0582(9) Uani . . 1.000 N
  N10 0.5332(2) 0.10238(10) 0.06321(6) 0.0318(6) Uani . . 1.000 N
  N20 0.6778(2) -0.01626(10) 0.09462(6) 0.0318(6) Uani . . 1.000 N
  N30 0.5200(2) 0.01971(10) 0.19221(6) 0.0338(6) Uani . . 1.000 N
  N40 0.6580(2) 0.13695(10) 0.15901(6) 0.0313(6) Uani . . 1.000 N
  C2 0.1849(3) 0.04457(13) 0.11080(8) 0.0357(9) Uani . . 1.000 C
  C3 -0.0047(3) 0.11266(15) 0.07858(9) 0.0421(9) Uani . . 1.000 C
  C11 0.6236(3) 0.06758(12) 0.03207(7) 0.0309(7) Uani . . 1.000 C
  C12 0.4526(3) 0.16228(13) 0.05013(8) 0.0410(8) Uani . . 1.000 C
  C13 0.4626(3) 0.19159(14) 0.00596(8) 0.0450(9) Uani . . 1.000 C
  C14 0.5552(3) 0.15686(15) -0.02596(8) 0.0463(9) Uani . . 1.000 C
  C15 0.6357(3) 0.09453(15) -0.01310(8) 0.0421(9) Uani . . 1.000 C
  C21 0.7072(3) 0.00161(12) 0.05000(8) 0.0323(7) Uani . . 1.000 C
  C22 0.7511(3) -0.07424(13) 0.11352(9) 0.0395(8) Uani . . 1.000 C
  C23 0.8558(3) -0.11649(14) 0.08952(10) 0.0495(10) Uani . . 1.000 C
  C24 0.8854(4) -0.09851(16) 0.04377(11) 0.0557(11) Uani . . 1.000 C
  C25 0.8111(3) -0.03933(14) 0.02369(10) 0.0465(9) Uani . . 1.000 C
  C31 0.5937(3) 0.06138(12) 0.22422(7) 0.0318(7) Uani . . 1.000 C
  C32 0.4489(3) -0.04304(13) 0.20536(8) 0.0404(8) Uani . . 1.000 C
  C33 0.4501(3) -0.06746(14) 0.25087(8) 0.0451(9) Uani . . 1.000 C
  C34 0.5212(4) -0.02376(15) 0.28399(8) 0.0495(9) Uani . . 1.000 C
  C35 0.5930(4) 0.04114(14) 0.27077(8) 0.0442(9) Uani . . 1.000 C
  C41 0.6758(3) 0.12655(12) 0.20532(7) 0.0337(7) Uani . . 1.000 C
  C42 0.7350(3) 0.19240(13) 0.13865(8) 0.0383(8) Uani . . 1.000 C
  C43 0.8338(3) 0.23801(14) 0.16282(10) 0.0471(10) Uani . . 1.000 C
  C44 0.8512(4) 0.22814(15) 0.20980(10) 0.0532(10) Uani . . 1.000 C
  C45 0.7697(4) 0.17169(14) 0.23156(9) 0.0459(9) Uani . . 1.000 C
  H12 0.38770 0.18480 0.07160 0.0490 Uiso calc R 1.000 H
  H13 0.40770 0.23410 -0.00210 0.0540 Uiso calc R 1.000 H
  H14 0.56330 0.17540 -0.05610 0.0550 Uiso calc R 1.000 H
  H15 0.69810 0.07040 -0.03460 0.0510 Uiso calc R 1.000 H
  H22 0.73030 -0.08650 0.14430 0.0470 Uiso calc R 1.000 H
  H23 0.90540 -0.15620 0.10380 0.0590 Uiso calc R 1.000 H
  H24 0.95530 -0.12630 0.02660 0.0670 Uiso calc R 1.000 H
  H25 0.83000 -0.02670 -0.00720 0.0560 Uiso calc R 1.000 H
  H32 0.39720 -0.07100 0.18310 0.0480 Uiso calc R 1.000 H
  H33 0.40400 -0.11230 0.25910 0.0540 Uiso calc R 1.000 H
  H34 0.52070 -0.03810 0.31510 0.0590 Uiso calc R 1.000 H
  H35 0.64060 0.07110 0.29290 0.0530 Uiso calc R 1.000 H
  H42 0.72130 0.20050 0.10690 0.0460 Uiso calc R 1.000 H
  H43 0.88810 0.27510 0.14740 0.0560 Uiso calc R 1.000 H
  H44 0.91650 0.25870 0.22680 0.0640 Uiso calc R 1.000 H
  H45 0.77830 0.16440 0.26350 0.0550 Uiso calc R 1.000 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
  Cl1 0.0446(4) 0.0412(3) 0.0456(3) -0.0036(3) 0.0073(3) -0.0040(3)
  O1 0.107(2) 0.0838(17) 0.0773(16) -0.0198(16) -0.0390(15) 0.0317(13)
  O2 0.083(2) 0.0655(15) 0.139(2) 0.0185(13) 0.0615(18) -0.0061(15)
  O3 0.103(2) 0.0405(10) 0.0570(12) -0.0114(11) 0.0199(12) -0.0117(9)
  O4 0.0645(17) 0.0839(16) 0.0724(15) -0.0103(13) -0.0150(12) -0.0070(12)
  Cu1 0.0402(2) 0.03260(10)
  0.02090(10)
  0.00110(10)
  -0.00020(10)
  0.00220(10)
  N1 0.0380(16) 0.0646(15) 0.0564(14) -0.0041(12) -0.0005(11) 0.0239(12)
  N2 0.0441(16) 0.0448(12) 0.0332(11) -0.0011(10) -0.0023(10) 0.0052(8)
  N3 0.0612(19) 0.0603(15) 0.0532(14) 0.0083(13) 0.0057(12) 0.0173(12)
  N10 0.0401(12) 0.0311(9) 0.0241(8) 0.0026(8) 0.0000(8) 0.0021(7)
  N20 0.0330(12) 0.0316(9) 0.0309(9) 0.0027(8) -0.0008(8) 0.0005(8)
  N30 0.0425(13) 0.0348(10) 0.0241(9) 0.0003(9) -0.0019(8) 0.0000(7)
  N40 0.0361(13) 0.0312(9) 0.0266(9) 0.0043(8) 0.0026(8) -0.0007(7)
  C2 0.0437(19) 0.0399(13) 0.0236(11) -0.0047(12) -0.0004(10) 0.0038(9)
  C3 0.0357(17) 0.0491(14) 0.0414(13) 0.0010(11) 0.0041(11) 0.0062(11)
  C11 0.0329(14) 0.0346(12) 0.0252(10) -0.0040(10) 0.0010(9) -0.0020(9)
  C12 0.0515(18) 0.0372(12) 0.0342(12) 0.0085(11) 0.0003(11) 0.0040(10)
  C13 0.0548(19) 0.0401(13) 0.0402(13) -0.0006(12) -0.0050(12) 0.0113(11)
  C14 0.054(2) 0.0546(15) 0.0302(12) -0.0076(13) -0.0035(11) 0.0152(11)
  C15 0.0460(18) 0.0542(15) 0.0262(11) -0.0063(12) 0.0058(10) 0.0002(11)
  C21 0.0313(14) 0.0335(11) 0.0320(11) -0.0048(10) 0.0028(10) -0.0032(9)
  C22 0.0406(16) 0.0339(13) 0.0439(13) 0.0049(10) -0.0045(11) 0.0035(10)
  C23 0.0452(18) 0.0371(13) 0.0661(18) 0.0107(12) -0.0027(14) 0.0022(13)
  C24 0.047(2) 0.0480(16) 0.072(2) 0.0110(13) 0.0160(15) -0.0070(14)
  C25 0.0475(19) 0.0466(14) 0.0454(14) 0.0018(12) 0.0128(13) -0.0059(11)
  C31 0.0355(14) 0.0340(11) 0.0258(10) 0.0048(10) -0.0014(9) -0.0016(9)
  C32 0.0540(18) 0.0367(12) 0.0305(12) -0.0045(11) -0.0035(11) 0.0044(9)
  C33 0.058(2) 0.0444(13) 0.0329(12) -0.0040(13) -0.0005(11) 0.0100(10)
  C34 0.068(2) 0.0566(16) 0.0238(11) -0.0026(14) -0.0026(12) 0.0086(11)
  C35 0.0581(19) 0.0480(14) 0.0266(12) -0.0012(12) -0.0055(11) -0.0003(10)
  C41 0.0393(16) 0.0327(11) 0.0290(11) 0.0036(10) -0.0008(10) -0.0023(9)
  C42 0.0400(16) 0.0364(12) 0.0384(13) 0.0021(11) 0.0043(11) 0.0033(10)
  C43 0.0476(19) 0.0405(14) 0.0531(16) -0.0070(12) 0.0026(13) 0.0037(12)
  C44 0.057(2) 0.0456(15) 0.0569(18) -0.0120(14) -0.0086(14) -0.0059(13)
  C45 0.056(2) 0.0437(14) 0.0379(13) -0.0030(12) -0.0083(12) -0.0035(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cu1 N30 . . 1.9916(18) yes
  Cu1 N40 . . 2.0396(18) yes
  Cu1 N10 . . 2.0025(18) yes
  Cu1 N20 . . 2.1457(18) yes
  Cu1 N2 . . 1.995(3) yes
  Cl1 O3 . . 1.4370(19) yes
  Cl1 O4 . . 1.426(3) yes
  Cl1 O1 . . 1.409(3) yes
  Cl1 O2 . . 1.413(3) yes
  N1 C2 . . 1.291(4) yes
  N1 C3 . . 1.323(4) yes
  N2 C2 . . 1.145(4) yes
  N3 C3 . . 1.138(4) yes
  N10 C11 . . 1.347(3) yes
  N10 C12 . . 1.339(3) yes
  N20 C21 . . 1.346(3) yes
  N20 C22 . . 1.337(3) yes
  N30 C31 . . 1.349(3) yes
  N30 C32 . . 1.340(3) yes
  N40 C41 . . 1.352(3) yes
  N40 C42 . . 1.336(3) yes
  C11 C15 . . 1.389(3) no
  C11 C21 . . 1.483(3) no
  C12 C13 . . 1.376(3) no
  C13 C14 . . 1.372(4) no
  C14 C15 . . 1.372(4) no
  C21 C25 . . 1.391(4) no
  C22 C23 . . 1.373(4) no
  C23 C24 . . 1.378(4) no
  C24 C25 . . 1.372(4) no
  C31 C35 . . 1.386(3) no
  C31 C41 . . 1.475(3) no
  C32 C33 . . 1.379(3) no
  C33 C34 . . 1.380(4) no
  C34 C35 . . 1.376(4) no
  C41 C45 . . 1.377(4) no
  C42 C43 . . 1.377(4) no
  C43 C44 . . 1.369(4) no
  C44 C45 . . 1.387(4) no
  C12 H12 . . 0.9300 no
  C13 H13 . . 0.9303 no
  C14 H14 . . 0.9301 no
  C15 H15 . . 0.9305 no
  C22 H22 . . 0.9290 no
  C23 H23 . . 0.9294 no
  C24 H24 . . 0.9299 no
  C25 H25 . . 0.9305 no
  C32 H32 . . 0.9298 no
  C33 H33 . . 0.9303 no
  C34 H34 . . 0.9299 no
  C35 H35 . . 0.9306 no
  C42 H42 . . 0.9312 no
  C43 H43 . . 0.9296 no
  C44 H44 . . 0.9298 no
  C45 H45 . . 0.9297 no