#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008320.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_2008320
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  511
_journal_page_last  513
_publ_section_title
;
Bis{(\m-acetato)[\m-bis(salicylidene)-1,3-propanediaminato]copper(II)}
 copper(II)-dioxane solvate
;
loop_
_publ_author_name
  'Atakol, Orhan'
  'Arici, Cengiz'
  'Ercan, Filiz'
  '\"Ulk\"u, Din\,cer'
_chemical_formula_moiety  '[Cu3 (C2 H3 O2 )2 (C17 H16 N2 O2)2 ].C4 H8 O2'
_chemical_formula_sum            'C42 H46 Cu3 N4 O10'
_[local]_cod_chemical_formula_sum_orig 'C42 H46 N4 O10 Cu3'
_chemical_formula_weight  957.476
_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  10.0761(12)
_cell_length_b  10.6819(13)
_cell_length_c  10.9819(12)
_cell_angle_alpha  63.847(2)
_cell_angle_beta  72.015(3)
_cell_angle_gamma  79.359(2)
_cell_volume  1007.5(2)
_cell_formula_units_Z  1
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.578
_refine_ls_R_factor_obs  0.044
_refine_ls_wR_factor_obs  0.046
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_calc_attached_atom
_atom_site_type_symbol
  Cu1 0.000 0.000 0.000 0.0271(2) Ueq . . Cu
  Cu2 0.12344(5) 0.18957(5) 0.08352(5) 0.03140(10)
  Ueq . . Cu
  O1 0.1624(3) 0.0042(3) 0.0700(3) 0.0323(6) Ueq . . O
  O2 -0.0661(3) 0.1668(3) 0.0970(3) 0.0332(6) Ueq . . O
  O3 0.0876(3) 0.1386(3) -0.1843(3) 0.0349(8) Ueq . . O
  O4 0.1657(3) 0.3028(3) -0.1530(3) 0.0429(8) Ueq . . O
  O5 0.0777(3) 0.0440(3) 0.3585(3) 0.0416(8) Ueq . . O
  N1 0.3190(4) 0.1877(4) 0.0806(3) 0.0387(10) Ueq . . N
  N2 0.0634(4) 0.3497(3) 0.1396(3) 0.0370(8) Ueq . . N
  C1 0.2452(4) -0.0961(4) 0.1372(4) 0.0323(10) Ueq . . C
  C2 0.2248(5) -0.2382(4) 0.1806(4) 0.0419(14) Ueq . . C
  C3 0.3071(6) -0.3420(5) 0.2549(5) 0.0536(14) Ueq . . C
  C4 0.4182(6) -0.3112(6) 0.2860(5) 0.0655(16) Ueq . . C
  C5 0.4436(5) -0.1755(5) 0.2392(5) 0.0576(14) Ueq . . C
  C6 0.3587(5) -0.0664(5) 0.1677(4) 0.0403(12) Ueq . . C
  C7 0.3950(5) 0.0766(5) 0.1208(4) 0.0468(12) Ueq . . C
  C8 0.3815(5) 0.3201(5) 0.0336(5) 0.0592(14) Ueq . . C
  C9 0.3063(6) 0.3979(5) 0.1196(6) 0.0676(16) Ueq . . C
  C10 0.1609(5) 0.4563(5) 0.1053(5) 0.0531(14) Ueq . . C
  C11 -0.1749(4) 0.1884(4) 0.1888(4) 0.0306(12) Ueq . . C
  C12 -0.2983(5) 0.1194(5) 0.2293(4) 0.0418(12) Ueq . . C
  C13 -0.4147(5) 0.1419(6) 0.3237(5) 0.0553(14) Ueq . . C
  C14 -0.4161(6) 0.2338(6) 0.3807(6) 0.0679(19) Ueq . . C
  C15 -0.2990(6) 0.3039(6) 0.3423(5) 0.0593(14) Ueq . . C
  C16 -0.1780(5) 0.2825(4) 0.2492(4) 0.0367(12) Ueq . . C
  C17 -0.0610(5) 0.3633(4) 0.2113(4) 0.0425(14) Ueq . . C
  C18 0.1459(5) 0.2507(4) -0.2260(4) 0.0337(12) Ueq . . C
  C19 0.1939(6) 0.3265(6) -0.3840(5) 0.0681(16) Ueq . . C
  C20 0.1208(5) 0.0671(5) 0.4580(4) 0.0459(12) Ueq . . C
  C21 0.0028(6) -0.0792(5) 0.4281(4) 0.0485(14) Ueq . . C
  H2 0.152 -0.261 0.157 0.0557 Uiso . . H
  H3 0.289 -0.437 0.286 0.0735 Uiso . . H
  H4 0.474 -0.384 0.340 0.0823 Uiso . . H
  H5 0.523 -0.154 0.254 0.0722 Uiso . . H
  H7 0.486 0.087 0.121 0.0608 Uiso . . H
  H12 -0.300 0.056 0.190 0.0570 Uiso . . H
  H13 -0.495 0.093 0.350 0.0722 Uiso . . H
  H14 -0.498 0.249 0.445 0.0836 Uiso . . H
  H15 -0.300 0.367 0.380 0.0760 Uiso . . H
  H17 -0.078 0.434 0.243 0.0519 Uiso . . H
  H81 0.378 0.375 -0.060 0.0811 Uiso . . H
  H82 0.474 0.301 0.042 0.0811 Uiso . . H
  H91 0.360 0.473 0.096 0.0912 Uiso . . H
  H92 0.296 0.336 0.213 0.0912 Uiso . . H
  H101 0.124 0.501 0.166 0.0671 Uiso . . H
  H102 0.170 0.519 0.011 0.0671 Uiso . . H
  H191 0.233 0.273 -0.423 0.0836 Uiso . . H
  H192 0.133 0.390 -0.392 0.0836 Uiso . . H
  H193 0.267 0.375 -0.407 0.0836 Uiso . . H
  H201 0.184 -0.010 0.499 0.0608 Uiso . . H
  H202 0.167 0.145 0.420 0.0608 Uiso . . H
  H211 -0.040 -0.080 0.367 0.0646 Uiso . . H
  H212 0.063 -0.156 0.465 0.0646 Uiso . . 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
_atom_site_aniso_type_symbol
  Cu1 0.0302(3) 0.0296(3) 0.0282(2) -0.0086(2) -0.0093(2) -0.0140(2) Cu
  Cu2 0.0335(2) 0.0336(2) 0.0364(2) -0.0103(2) -0.0097(2) -0.01900(10)
  Cu
  O1 0.0350(10)
  0.0340(10)
  0.0380(10)
  -0.0050(10)
  -0.0144(9) -0.0193(8) O
  O2 0.0270(10)
  0.0430(10)
  0.0410(10)
  -0.0070(10)
  -0.0078(9) -0.0260(8) O
  O3 0.0460(10)
  0.0360(10)
  0.0270(10)
  -0.0160(10)
  -0.0070(10)
  -0.0130(8) O
  O4 0.062(2) 0.0380(10)
  0.0350(10)
  -0.0190(10)
  -0.0090(10)
  -0.0167(8) O
  O5 0.053(2) 0.0470(10)
  0.0260(10)
  -0.0140(10)
  -0.0070(10)
  -0.0140(9) O
  N1 0.034(2) 0.049(2) 0.0420(10)
  -0.0180(10)
  -0.0030(10)
  -0.0250(10)
  N
  N2 0.051(2) 0.0250(10)
  0.0420(10)
  -0.0090(10)
  -0.0200(10)
  -0.0120(10)
  N
  C1 0.031(2) 0.040(2) 0.0320(10)
  0.000(2) -0.0050(10)
  -0.0230(10)
  C
  C2 0.044(2) 0.040(2) 0.048(2) 0.002(2) -0.013(2) -0.0240(10)
  C
  C3 0.064(3) 0.040(2) 0.060(2) 0.012(2) -0.022(2) -0.025(2) C
  C4 0.075(3) 0.071(3) 0.062(2) 0.031(3) -0.037(2) -0.038(2) C
  C5 0.050(3) 0.076(2) 0.074(2) 0.016(2) -0.033(2) -0.0510(10)
  C
  C6 0.036(2) 0.056(2) 0.040(2) -0.002(2) -0.0110(10)
  -0.0290(10)
  C
  C7 0.030(2) 0.075(2) 0.053(2) -0.009(2) -0.0100(10)
  -0.0400(10)
  C
  C8 0.055(3) 0.068(2) 0.067(2) -0.036(2) 0.002(2) -0.038(2) C
  C9 0.072(3) 0.064(2) 0.077(3) -0.038(2) -0.010(2) -0.031(2) C
  C10 0.067(3) 0.038(2) 0.062(2) -0.020(2) -0.024(2) -0.016(2) C
  C11 0.033(2) 0.028(2) 0.029(2) -0.002(2) -0.0140(10)
  -0.0060(10)
  C
  C12 0.038(2) 0.050(2) 0.045(2) -0.005(2) -0.014(2) -0.0230(10)
  C
  C13 0.034(2) 0.078(3) 0.054(2) -0.010(2) -0.006(2) -0.028(2) C
  C14 0.045(3) 0.100(4) 0.059(3) 0.001(3) -0.001(2) -0.043(2) C
  C15 0.058(3) 0.074(2) 0.064(2) 0.003(2) -0.014(2) -0.048(2) C
  C16 0.041(2) 0.035(2) 0.037(2) 0.000(2) -0.012(2) -0.0170(10)
  C
  C17 0.056(3) 0.035(2) 0.049(2) 0.005(2) -0.023(2) -0.0250(10)
  C
  C18 0.033(2) 0.035(2) 0.031(2) -0.005(2) -0.003(2) -0.0140(10)
  C
  C19 0.102(4) 0.064(2) 0.039(2) -0.040(2) 0.001(2) -0.021(2) C
  C20 0.056(2) 0.049(2) 0.034(2) -0.020(2) -0.014(2) -0.0100(10)
  C
  C21 0.070(3) 0.047(2) 0.033(2) -0.015(2) -0.013(2) -0.0160(10)
  C
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 Cu2 . . 3.1242(7) yes
  Cu1 O1 . . 2.026(3) yes
  Cu1 O2 . . 2.356(3) yes
  Cu1 O3 . . 1.951(2) yes
  Cu2 O1 . . 2.008(3) yes
  Cu2 O2 . . 1.922(3) yes
  Cu2 O4 . . 2.265(3) yes
  Cu2 N1 . . 1.957(4) yes
  Cu2 N2 . . 1.997(4) yes
  O1 C1 . . 1.319(5) yes
  O2 C11 . . 1.303(5) yes
  O3 C18 . . 1.265(6) yes
  O4 C18 . . 1.236(7) yes
  O5 C20 . . 1.419(7) no
  O5 C21 . . 1.417(6) no
  N1 C7 . . 1.265(5) no
  N1 C8 . . 1.465(7) no
  N2 C10 . . 1.486(7) no
  N2 C17 . . 1.279(5) no
  C1 C2 . . 1.410(6) no
  C1 C6 . . 1.410(8) no
  C2 C3 . . 1.365(7) no
  C2 H2 . . 0.950 no
  C3 C4 . . 1.400(10)
  no
  C3 H3 . . 0.950 no
  C4 C5 . . 1.353(8) no
  C4 H4 . . 0.950 no
  C5 C6 . . 1.395(6) no
  C5 H5 . . 0.950 no
  C6 C7 . . 1.459(7) no
  C7 H7 . . 0.951 no
  C8 C9 . . 1.474(8) no
  C8 H81 . . 0.939 no
  C8 H82 . . 0.937 no
  C9 C10 . . 1.510(8) no
  C9 H91 . . 0.951 no
  C9 H92 . . 0.930 no
  C10 H101 . . 0.930 no
  C10 H102 . . 0.941 no
  C11 C12 . . 1.413(7) no
  C11 C16 . . 1.420(8) no
  C12 C13 . . 1.369(7) no
  C12 H12 . . 0.950 no
  C13 C14 . . 1.370(10)
  no
  C13 H13 . . 0.950 no
  C14 C15 . . 1.367(9) no
  C14 H14 . . 0.950 no
  C15 C16 . . 1.384(7) no
  C15 H15 . . 0.931 no
  C16 C17 . . 1.437(7) no
  C17 H17 . . 0.931 no
  C18 C19 . . 1.513(6) no
  C19 H191 . . 0.831 no
  C19 H192 . . 0.821 no
  C19 H193 . . 0.886 no
  C20 H201 . . 0.971 no
  C20 H202 . . 0.891 no
  C21 H211 . . 0.906 no
  C21 H212 . . 0.935 no
_cod_database_code 2008320