#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/24/2202498.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_2202498
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m824
_journal_page_last  m826
_publ_section_title
;
An adduct of
(1,10-phenanthroline)diperchloratobis(pyridine-4-carboxaldehyde
oxime-\kN^1^)copper(II) and pyridine-4-carboxaldehyde oxime
;
loop_
_publ_author_name
  'Zhang, Baofeng'
  'Chu, Sheng'
  'Wang, Xiaoqing'
  'Shen, Guangqiu'
  'Wang, Ru-Ji'
_chemical_formula_moiety  'C24 H20 Cl2 Cu N6 O10, C6 H6 N2 O'
_chemical_formula_sum  'C30 H26 Cl2 Cu N8 O11'
_chemical_formula_iupac
  '[Cu (Cl1 O4)2 (C6 H6 N2 O)2 (C12 H8 N2)], C6 H6 N2 O'
_chemical_formula_weight  809.03
_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  8.2981(7)
_cell_length_b  13.525(2)
_cell_length_c  16.5280(13)
_cell_angle_alpha  104.16(2)
_cell_angle_beta  90.05(2)
_cell_angle_gamma  107.34(2)
_cell_volume  1711.3(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.570
_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
  Cu1 0.09414(9) 0.26802(5) 0.16579(4) 0.0465(2) Uani d . 1 . . Cu
  Cl1 0.3914(2) 0.17811(11) 0.04745(9) 0.0556(4) Uani d . 1 . . Cl
  Cl2 -0.1104(2) 0.50287(13) 0.30679(10) 0.0591(4) Uani d . 1 . . Cl
  O1 0.2588(5) 0.1597(3) 0.1023(2) 0.0719(12) Uani d . 1 . . O
  O2 0.3431(6) 0.2234(3) -0.0134(2) 0.0885(14) Uani d . 1 . . O
  O3 0.5380(6) 0.2547(4) 0.0957(3) 0.1069(17) Uani d . 1 . . O
  O4 0.4224(6) 0.0828(3) 0.0081(3) 0.1054(17) Uani d . 1 . . O
  O5 -0.2428(6) 0.5396(4) 0.2866(3) 0.0916(14) Uani d . 1 . . O
  O6 -0.0907(7) 0.4202(4) 0.2409(3) 0.1094(18) Uani d . 1 . . O
  O7 0.0371(7) 0.5866(4) 0.3219(5) 0.167(3) Uani d . 1 . . O
  O8 -0.1382(8) 0.4670(5) 0.3779(3) 0.138(2) Uani d . 1 . . O
  O9 -0.6744(5) -0.1994(3) 0.2955(2) 0.0736(12) Uani d . 1 . . O
  H9B -0.7545 -0.1869 0.3203 0.110 Uiso calc R 1 . . H
  O10 0.6307(6) 0.4008(4) 0.6276(2) 0.0974(15) Uani d . 1 . . O
  H10B 0.7284 0.4009 0.6354 0.146 Uiso calc R 1 . . H
  O11 0.5907(9) 0.1546(4) 0.4727(3) 0.134(2) Uani d . 1 . . O
  H11A 0.6094 0.2196 0.4828 0.201 Uiso calc R 1 . . H
  N1 -0.0218(6) 0.2489(3) 0.0534(2) 0.0450(11) Uani d . 1 . . N
  N2 0.2399(5) 0.4030(3) 0.1425(2) 0.0395(10) Uani d . 1 . . N
  N3 -0.0832(6) 0.1422(4) 0.1854(3) 0.0520(12) Uani d . 1 . . N
  N4 -0.5769(7) -0.1088(4) 0.2756(3) 0.0619(14) Uani d . 1 . . N
  N5 0.2095(6) 0.2973(3) 0.2811(3) 0.0502(12) Uani d . 1 . . N
  N6 0.5813(7) 0.3645(4) 0.5427(3) 0.0684(15) Uani d . 1 . . N
  N7 1.0796(8) -0.1207(5) 0.3561(3) 0.0804(17) Uani d . 1 . . N
  N8 0.7362(10) 0.1303(6) 0.4518(3) 0.110(2) Uani d . 1 . . N
  C1 -0.1479(7) 0.1669(4) 0.0085(3) 0.0557(16) Uani d . 1 . . C
  H1A -0.1993 0.1101 0.0316 0.067 Uiso calc R 1 . . H
  C2 -0.2049(8) 0.1635(5) -0.0716(4) 0.0686(18) Uani d . 1 . . C
  H2A -0.2933 0.1053 -0.1014 0.082 Uiso calc R 1 . . H
  C3 -0.1312(9) 0.2449(5) -0.1055(4) 0.0681(18) Uani d . 1 . . C
  H3A -0.1691 0.2433 -0.1589 0.082 Uiso calc R 1 . . H
  C4 0.0031(7) 0.3328(5) -0.0606(3) 0.0517(15) Uani d . 1 . . C
  C5 0.0897(9) 0.4232(6) -0.0894(4) 0.0679(18) Uani d . 1 . . C
  H5A 0.0557 0.4272 -0.1418 0.081 Uiso calc R 1 . . H
  C6 0.2189(8) 0.5034(5) -0.0440(4) 0.0631(18) Uani d . 1 . . C
  H6A 0.2724 0.5613 -0.0655 0.076 Uiso calc R 1 . . H
  C7 0.2752(8) 0.5011(5) 0.0365(4) 0.0516(15) Uani d . 1 . . C
  C8 0.4124(8) 0.5794(5) 0.0871(4) 0.0628(17) Uani d . 1 . . C
  H8A 0.4717 0.6392 0.0692 0.075 Uiso calc R 1 . . H
  C9 0.4589(8) 0.5679(4) 0.1623(4) 0.0648(17) Uani d . 1 . . C
  H9A 0.5496 0.6196 0.1964 0.078 Uiso calc R 1 . . H
  C10 0.3700(8) 0.4789(4) 0.1872(3) 0.0561(16) Uani d . 1 . . C
  H10A 0.4035 0.4717 0.2386 0.067 Uiso calc R 1 . . H
  C11 0.1921(7) 0.4140(4) 0.0674(3) 0.0381(13) Uani d . 1 . . C
  C12 0.0546(7) 0.3301(4) 0.0190(3) 0.0421(13) Uani d . 1 . . C
  C13 -0.0586(8) 0.0470(5) 0.1752(3) 0.0560(16) Uani d . 1 . . C
  H13A 0.0444 0.0394 0.1575 0.067 Uiso calc R 1 . . H
  C14 -0.1785(9) -0.0401(4) 0.1896(3) 0.0581(16) Uani d . 1 . . C
  H14A -0.1575 -0.1055 0.1806 0.070 Uiso calc R 1 . . H
  C15 -0.3278(8) -0.0302(5) 0.2171(3) 0.0483(15) Uani d . 1 . . C
  C16 -0.3574(8) 0.0662(5) 0.2269(3) 0.0635(17) Uani d . 1 . . C
  H16A -0.4597 0.0750 0.2448 0.076 Uiso calc R 1 . . H
  C17 -0.2325(8) 0.1497(5) 0.2097(3) 0.0593(16) Uani d . 1 . . C
  H17A -0.2537 0.2147 0.2154 0.071 Uiso calc R 1 . . H
  C18 -0.4503(8) -0.1211(5) 0.2371(3) 0.0577(17) Uani d . 1 . . C
  H18A -0.4353 -0.1885 0.2215 0.069 Uiso calc R 1 . . H
  C19 0.1289(7) 0.3255(4) 0.3488(3) 0.0516(15) Uani d . 1 . . C
  H19A 0.0191 0.3278 0.3410 0.062 Uiso calc R 1 . . H
  C20 0.2002(8) 0.3516(4) 0.4297(3) 0.0532(15) Uani d . 1 . . C
  H20A 0.1398 0.3715 0.4749 0.064 Uiso calc R 1 . . H
  C21 0.3612(8) 0.3475(4) 0.4425(3) 0.0443(14) Uani d . 1 . . C
  C22 0.4432(8) 0.3179(4) 0.3727(4) 0.0617(16) Uani d . 1 . . C
  H22A 0.5522 0.3137 0.3787 0.074 Uiso calc R 1 . . H
  C23 0.3638(8) 0.2945(4) 0.2941(3) 0.0586(16) Uani d . 1 . . C
  H23A 0.4226 0.2756 0.2479 0.070 Uiso calc R 1 . . H
  C24 0.4397(8) 0.3784(4) 0.5283(3) 0.0578(16) Uani d . 1 . . C
  H24A 0.3856 0.4083 0.5725 0.069 Uiso calc R 1 . . H
  C25 1.1135(10) -0.0145(7) 0.3731(4) 0.084(2) Uani d . 1 . . C
  H25A 1.2225 0.0257 0.3661 0.101 Uiso calc R 1 . . H
  C26 1.0002(12) 0.0399(5) 0.3999(4) 0.082(2) Uani d . 1 . . C
  H26A 1.0320 0.1142 0.4111 0.098 Uiso calc R 1 . . H
  C27 0.8359(10) -0.0193(5) 0.4099(3) 0.0652(18) Uani d . 1 . . C
  C28 0.7996(9) -0.1284(5) 0.3925(4) 0.0698(19) Uani d . 1 . . C
  H28A 0.6916 -0.1710 0.3985 0.084 Uiso calc R 1 . . H
  C29 0.9241(11) -0.1747(6) 0.3662(4) 0.077(2) Uani d . 1 . . C
  H29A 0.8962 -0.2489 0.3550 0.092 Uiso calc R 1 . . H
  C30 0.7029(11) 0.0268(6) 0.4362(4) 0.089(2) Uani d . 1 . . C
  H30A 0.5953 -0.0165 0.4419 0.106 Uiso calc R 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
  Cu1 0.0473(5) 0.0518(4) 0.0409(4) 0.0090(3) -0.0018(3) 0.0206(3)
  Cl1 0.0565(11) 0.0523(10) 0.0617(10) 0.0215(8) 0.0161(9) 0.0154(8)
  Cl2 0.0558(11) 0.0681(11) 0.0616(10) 0.0278(9) 0.0058(8) 0.0207(8)
  O1 0.062(3) 0.081(3) 0.089(3) 0.033(2) 0.037(2) 0.038(2)
  O2 0.114(4) 0.098(3) 0.074(3) 0.045(3) 0.021(3) 0.045(3)
  O3 0.070(3) 0.109(4) 0.111(4) -0.008(3) -0.006(3) 0.016(3)
  O4 0.112(4) 0.061(3) 0.152(4) 0.044(3) 0.056(4) 0.022(3)
  O5 0.075(3) 0.113(4) 0.110(4) 0.058(3) -0.006(3) 0.034(3)
  O6 0.173(6) 0.105(4) 0.074(3) 0.091(4) 0.002(3) 0.008(3)
  O7 0.063(4) 0.105(4) 0.322(9) 0.004(4) -0.040(5) 0.061(5)
  O8 0.174(6) 0.228(6) 0.092(4) 0.136(5) 0.064(4) 0.096(4)
  O9 0.067(3) 0.075(3) 0.072(3) 0.000(2) 0.001(2) 0.033(2)
  O10 0.106(4) 0.133(4) 0.055(3) 0.060(3) -0.029(3) 0.000(3)
  O11 0.191(7) 0.129(5) 0.105(4) 0.097(5) 0.011(4) 0.013(3)
  N1 0.047(3) 0.048(3) 0.044(3) 0.017(2) 0.004(2) 0.016(2)
  N2 0.043(3) 0.041(3) 0.034(2) 0.015(2) 0.001(2) 0.007(2)
  N3 0.056(4) 0.053(3) 0.051(3) 0.013(3) 0.002(3) 0.024(2)
  N4 0.052(4) 0.067(4) 0.057(3) -0.006(3) -0.006(3) 0.029(3)
  N5 0.052(3) 0.056(3) 0.046(3) 0.019(3) 0.001(3) 0.017(2)
  N6 0.081(4) 0.078(4) 0.043(3) 0.034(3) -0.017(3) -0.002(3)
  N7 0.086(5) 0.073(4) 0.082(4) 0.009(4) 0.012(3) 0.037(3)
  N8 0.164(8) 0.140(6) 0.057(4) 0.101(6) 0.000(4) 0.015(4)
  C1 0.050(4) 0.057(4) 0.054(4) 0.005(3) -0.005(3) 0.017(3)
  C2 0.056(4) 0.082(5) 0.055(4) 0.005(4) -0.014(3) 0.015(4)
  C3 0.072(5) 0.093(5) 0.044(4) 0.031(4) -0.008(4) 0.020(4)
  C4 0.046(4) 0.078(4) 0.040(3) 0.026(4) 0.008(3) 0.024(3)
  C5 0.072(5) 0.097(5) 0.057(4) 0.039(4) 0.014(4) 0.044(4)
  C6 0.060(5) 0.076(5) 0.079(5) 0.029(4) 0.023(4) 0.055(4)
  C7 0.053(4) 0.052(4) 0.064(4) 0.026(3) 0.016(3) 0.029(3)
  C8 0.065(5) 0.052(4) 0.085(5) 0.022(4) 0.026(4) 0.036(4)
  C9 0.068(5) 0.041(4) 0.076(5) 0.006(3) 0.002(4) 0.012(3)
  C10 0.063(4) 0.046(4) 0.052(4) 0.009(3) 0.001(3) 0.009(3)
  C11 0.040(3) 0.039(3) 0.043(3) 0.022(3) 0.007(3) 0.013(3)
  C12 0.044(4) 0.051(3) 0.041(3) 0.023(3) 0.003(3) 0.018(3)
  C13 0.059(4) 0.056(4) 0.057(4) 0.021(4) 0.011(3) 0.019(3)
  C14 0.076(5) 0.044(4) 0.056(4) 0.016(4) 0.005(3) 0.019(3)
  C15 0.045(4) 0.052(4) 0.041(3) 0.005(3) 0.002(3) 0.013(3)
  C16 0.064(5) 0.056(4) 0.070(4) 0.016(4) 0.013(3) 0.018(3)
  C17 0.059(5) 0.055(4) 0.072(4) 0.021(4) 0.002(4) 0.026(3)
  C18 0.057(4) 0.053(4) 0.055(4) 0.001(4) -0.004(3) 0.017(3)
  C19 0.047(4) 0.063(4) 0.055(4) 0.023(3) -0.003(3) 0.024(3)
  C20 0.055(4) 0.065(4) 0.045(4) 0.026(3) 0.004(3) 0.017(3)
  C21 0.057(4) 0.041(3) 0.040(3) 0.016(3) 0.005(3) 0.019(3)
  C22 0.052(4) 0.083(4) 0.057(4) 0.026(3) -0.010(3) 0.023(3)
  C23 0.051(4) 0.089(5) 0.044(4) 0.031(4) 0.007(3) 0.021(3)
  C24 0.067(5) 0.064(4) 0.042(4) 0.022(4) -0.001(3) 0.009(3)
  C25 0.089(7) 0.093(6) 0.068(5) 0.008(5) 0.004(4) 0.040(4)
  C26 0.104(7) 0.052(5) 0.075(5) -0.001(5) -0.020(5) 0.021(4)
  C27 0.095(6) 0.057(5) 0.044(4) 0.029(5) -0.007(4) 0.007(3)
  C28 0.080(5) 0.056(5) 0.072(4) 0.016(4) 0.007(4) 0.019(3)
  C29 0.092(6) 0.062(5) 0.078(5) 0.020(5) 0.012(4) 0.026(4)
  C30 0.143(8) 0.070(5) 0.058(4) 0.050(5) -0.003(4) 0.006(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
  Cu1 N3 . 1.986(5) yes
  Cu1 N2 . 1.993(4) yes
  Cu1 N1 . 2.014(4) yes
  Cu1 N5 . 2.026(4) yes
  Cu1 O1 . 2.357(4) yes
  Cu1 O6 . 2.960(5) yes
  Cl1 O4 . 1.392(4) no
  Cl1 O2 . 1.413(4) no
  Cl1 O3 . 1.426(4) no
  Cl1 O1 . 1.430(4) no
  Cl2 O7 . 1.371(5) no
  Cl2 O8 . 1.372(4) no
  Cl2 O5 . 1.404(4) no
  Cl2 O6 . 1.406(4) no
  O9 N4 . 1.367(5) no
  O9 H9B . 0.82 no
  O10 N6 . 1.386(5) no
  O10 H10B . 0.82 no
  O11 N8 . 1.366(8) no
  O11 H11A . 0.82 no
  N1 C1 . 1.333(6) no
  N1 C12 . 1.350(6) no
  N2 C10 . 1.317(6) no
  N2 C11 . 1.358(5) no
  N3 C17 . 1.327(7) no
  N3 C13 . 1.335(6) no
  N4 C18 . 1.262(7) no
  N5 C23 . 1.312(6) no
  N5 C19 . 1.338(6) no
  N6 C24 . 1.275(7) no
  N7 C29 . 1.314(8) no
  N7 C25 . 1.336(8) no
  N8 C30 . 1.301(8) no
  C1 C2 . 1.392(7) no
  C1 H1A . 0.93 no
  C2 C3 . 1.342(7) no
  C2 H2A . 0.93 no
  C3 C4 . 1.408(7) no
  C3 H3A . 0.93 no
  C4 C12 . 1.396(6) no
  C4 C5 . 1.414(7) no
  C5 C6 . 1.340(8) no
  C5 H5A . 0.93 no
  C6 C7 . 1.421(7) no
  C6 H6A . 0.93 no
  C7 C11 . 1.390(6) no
  C7 C8 . 1.401(8) no
  C8 C9 . 1.360(7) no
  C8 H8A . 0.93 no
  C9 C10 . 1.369(7) no
  C9 H9A . 0.93 no
  C10 H10A . 0.93 no
  C11 C12 . 1.419(7) no
  C13 C14 . 1.368(7) no
  C13 H13A . 0.93 no
  C14 C15 . 1.352(7) no
  C14 H14A . 0.93 no
  C15 C16 . 1.368(7) no
  C15 C18 . 1.452(7) no
  C16 C17 . 1.375(7) no
  C16 H16A . 0.93 no
  C17 H17A . 0.93 no
  C18 H18A . 0.93 no
  C19 C20 . 1.381(6) no
  C19 H19A . 0.93 no
  C20 C21 . 1.372(7) no
  C20 H20A . 0.93 no
  C21 C22 . 1.376(7) no
  C21 C24 . 1.467(7) no
  C22 C23 . 1.376(7) no
  C22 H22A . 0.93 no
  C23 H23A . 0.93 no
  C24 H24A . 0.93 no
  C25 C26 . 1.370(9) no
  C25 H25A . 0.93 no
  C26 C27 . 1.393(9) no
  C26 H26A . 0.93 no
  C27 C28 . 1.371(7) no
  C27 C30 . 1.440(9) no
  C28 C29 . 1.379(8) no
  C28 H28A . 0.93 no
  C29 H29A . 0.93 no
  C30 H30A . 0.93 no
_cod_database_code 2202498