#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010557.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_2010557
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  12
_journal_page_last  16
_publ_section_title
;
Dimeric copper(II) trimethylsilylacetate adducts with pyridine,
2-methylpyridine, 3-methylpyridine, and quinoline, and a polymeric copper(II)
trimethylsilylacetate
;
loop_
_publ_author_name
  'Nakagawa, Hiroo'
  'Kani, Yoshiyuki'
  'Tsuchimoto, Masanobu'
  'Ohba, Shigeru'
  'Matsushima, Hideaki'
  'Tokii, Tadashi'
_chemical_formula_moiety  'C20 H44 Cu2 O8 Si4 '
_chemical_formula_sum  'C20 H44 Cu2 O8 Si4 '
_chemical_formula_iupac  '[Cu2 (C5 H11 O2 Si1)4]'
_chemical_formula_weight  652.00
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/a'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2-x,1/2+y,-z
  -x,-y,-z
  1/2+x,1/2-y,z
_cell_length_a  10.288(6)
_cell_length_b  24.692(5)
_cell_length_c  13.116(5)
_cell_angle_alpha  90
_cell_angle_beta  97.71(4)
_cell_angle_gamma  90
_cell_volume  3302(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.312
_diffrn_ambient_temperature  298
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_occupancy
_atom_site_type_symbol
  Cu1  .17891(9)  .28330(5)  .74109(8)  .0320(3) Uani 1.00 Cu
  Cu2  .43030(9)  .28346(5)  .80830(8)  .0329(3) Uani 1.00 Cu
  Si1  .2659(3)  .3594(2) 1.1210(2)  .0660(10)
  Uani 1.00 Si
  Si2  .2816(4)  .46890(10)
  .6079(3)  .0720(10)
  Uani 1.00 Si
  Si3  .3737(6)  .1901(2)  .4418(3)  .103(2) Uani 1.00 Si
  Si4  .2556(3)  .09640(10)
  .9330(3)  .0680(10)
  Uani 1.00 Si
  O1  .1835(6)  .3393(3)  .8505(5)  .043(2) Uani 1.00 O
  O2  .3986(6)  .3364(3)  .9063(5)  .050(2) Uani 1.00 O
  O3  .2122(7)  .3367(3)  .6419(5)  .054(2) Uani 1.00 O
  O4  .4233(7)  .3408(3)  .7034(6)  .050(2) Uani 1.00 O
  O5  .2431(6)  .2259(3)  .6528(5)  .043(2) Uani 1.00 O
  O6  .4564(6)  .2286(2)  .7076(5)  .037(2) Uani 1.00 O
  O7  .1497(6)  .2284(2)  .8425(5)  .037(2) Uani 1.00 O
  O8  .3636(6)  .2263(3)  .8965(5)  .043(2) Uani 1.00 O
  C1  .2827(10)  .3540(4)  .9102(8)  .042(3) Uani 1.00 C
  C2  .2660(10)
  .3932(4)  .9934(8)  .054(3) Uani 1.00 C
  C3  .232(2)  .4130(7) 1.2120(10)
  .099(5) Uiso 1.00 C
  C4  .424(2)  .3275(8) 1.158(2)  .138(7) Uiso 1.00 C
  C5  .1360(10)
  .3077(6) 1.1120(10)
  .090(4) Uiso 1.00 C
  C6  .3260(10)
  .3558(4)  .6429(8)  .046(3) Uani 1.00 C
  C7  .3400(10)
  .4014(5)  .5690(9)  .068(4) Uani 1.00 C
  C8  .276(2)  .5136(9)  .496(2)  .152(8) Uiso 1.00 C
  C9  .117(2)  .4643(9)  .645(2)  .152(8) Uiso 1.00 C
  C10  .390(2)  .4941(9)  .721(2)  .155(8) Uiso 1.00 C
  C11  .3566(8)  .2095(4)  .6507(7)  .039(3) Uani 1.00 C
  C12  .3780(10)
  .1657(4)  .5734(8)  .056(3) Uani 1.00 C
  C13  .391(3)  .2640(10)
  .438(2)  .189(10) Uiso 1.00 C
  C14  .215(4)  .172(2)  .375(3)  .310(10)
  Uiso 1.00 C
  C15  .482(4)  .150(2)  .376(3)  .290(10)
  Uiso 1.00 C
  C16  .2493(9)  .2106(4)  .9012(7)  .037(2) Uani 1.00 C
  C17  .2285(9)  .1681(4)  .9774(8)  .049(3) Uani 1.00 C
  C18  .255(3)  .0950(10)
  .791(2)  .240(10)
  Uiso 1.00 C
  C19  .125(2)  .0540(9)  .962(2)  .156(8) Uiso 1.00 C
  C20  .389(4)  .0670(10)
  1.022(3)  .260(10)
  Uiso 1.00 C
  H1  .1847  .4120  .9759  .0648 Uiso 1.00 H
  H2  .3373  .4188  .9987  .0648 Uiso 1.00 H
  H3  .2988  .4402 1.2151  .1191 Uiso 1.00 H
  H4  .1480  .4291 1.1884  .1191 Uiso 1.00 H
  H5  .2303  .3976 1.2787  .1191 Uiso 1.00 H
  H6  .4247  .3101 1.2232  .1654 Uiso 1.00 H
  H7  .4387  .3011 1.1068  .1654 Uiso 1.00 H
  H8  .4915  .3545 1.1624  .1654 Uiso 1.00 H
  H9  .0524  .3246 1.0921  .1078 Uiso 1.00 H
  H10  .1513  .2811 1.0617  .1078 Uiso 1.00 H
  H11  .1364  .2905 1.1777  .1078 Uiso 1.00 H
  H12  .2917  .3920  .5038  .0818 Uiso 1.00 H
  H13  .4317  .4046  .5618  .0818 Uiso 1.00 H
  H14  .3618  .5163  .4760  .1819 Uiso 1.00 H
  H15  .2159  .4991  .4407  .1819 Uiso 1.00 H
  H16  .2468  .5489  .5142  .1819 Uiso 1.00 H
  H17  .0891  .4995  .6648  .1829 Uiso 1.00 H
  H18  .0568  .4513  .5877  .1829 Uiso 1.00 H
  H19  .1174  .4397  .7017  .1829 Uiso 1.00 H
  H20  .3882  .4695  .7775  .1861 Uiso 1.00 H
  H21  .4783  .4968  .7048  .1861 Uiso 1.00 H
  H22  .3608  .5292  .7397  .1861 Uiso 1.00 H
  H23  .3101  .1389  .5743  .0673 Uiso 1.00 H
  H24  .4618  .1493  .5942  .0673 Uiso 1.00 H
  H25  .4751  .2748  .4725  .2272 Uiso 1.00 H
  H26  .3824  .2763  .3674  .2272 Uiso 1.00 H
  H27  .3232  .2810  .4711  .2272 Uiso 1.00 H
  H28  .1480  .1914  .4042  .3762 Uiso 1.00 H
  H29  .2109  .1805  .3037  .3762 Uiso 1.00 H
  H30  .2012  .1336  .3828  .3762 Uiso 1.00 H
  H31  .4619  .1120  .3830  .3533 Uiso 1.00 H
  H32  .4705  .1591  .3040  .3533 Uiso 1.00 H
  H33  .5712  .1563  .4048  .3533 Uiso 1.00 H
  H34  .1399  .1710  .9924  .0593 Uiso 1.00 H
  H35  .2881  .1747 1.0390  .0593 Uiso 1.00 H
  H36  .1725  .1075  .7575  .2836 Uiso 1.00 H
  H37  .3245  .1170  .7729  .2836 Uiso 1.00 H
  H38  .2685  .0580  .7698  .2836 Uiso 1.00 H
  H39  .1147  .0579 1.0329  .1872 Uiso 1.00 H
  H40  .0454  .0643  .9196  .1872 Uiso 1.00 H
  H41  .1453  .0170  .9478  .1872 Uiso 1.00 H
  H42  .3685  .0703 1.0910  .3126 Uiso 1.00 H
  H43  .3995  .0298 1.0054  .3126 Uiso 1.00 H
  H44  .4687  .0865 1.0162  .3126 Uiso 1.00 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  .0254(6)  .0347(6)  .0360(6)  -.0009(5)  .0040(4)  .0048(5)
  Cu2  .0251(6)  .0326(6)  .0410(6)  .0001(5)  .0041(4)  -.0036(6)
  Si1  .061(2)  .091(3)  .046(2)  -.006(2)  .010(2)  -.014(2)
  Si2  .074(2)  .048(2)  .093(3)  .001(2)  .004(2)  .023(2)
  Si3  .142(4)  .112(4)  .051(2)  .032(3)  .005(2)  -.017(2)
  Si4  .051(2)  .038(2)  .118(3)  .0050(10)
  .023(2)  .023(2)
  O1  .039(4)  .045(4)  .045(4)  -.003(3)  .005(3)  -.010(3)
  O2  .040(4)  .050(4)  .060(5)  .002(3)  .010(3)  -.016(3)
  O3  .049(4)  .060(5)  .053(4)  -.004(4)  .007(3)  .019(4)
  O4  .043(4)  .039(4)  .071(5)  .002(3)  .015(4)  .010(4)
  O5  .032(3)  .048(4)  .047(4)  -.001(3)  .000(3)  -.010(3)
  O6  .028(3)  .040(4)  .045(4)  -.002(3)  .004(3)  -.009(3)
  O7  .029(3)  .042(4)  .039(4)  -.002(3)  .001(3)  .007(3)
  O8  .031(3)  .045(4)  .052(4)  -.007(3)  .006(3)  .006(3)
  C1  .044(6)  .031(5)  .051(6)  .000(4)  .008(5)  -.003(4)
  C2  .060(7)  .039(6)  .065(7)  .001(5)  .018(5)  -.017(5)
  C6  .055(7)  .036(6)  .051(6)  -.002(5)  .019(5)  .004(5)
  C7  .070(8)  .066(8)  .070(8)  -.001(7)  .017(6)  .022(7)
  C11  .032(5)  .039(6)  .045(5)  .003(4)  .005(4)  .001(4)
  C12  .060(7)  .054(7)  .055(7)  -.003(6)  .008(5)  -.022(6)
  C16  .034(5)  .035(5)  .041(5)  .003(4)  .000(4)  .001(4)
  C17  .034(5)  .055(6)  .062(7)  .002(5)  .014(5)  .019(5)
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 1_555 1_555 2.618(2) yes
  Cu1 O1 1_555 1_555 1.988(6) yes
  Cu1 O3 1_555 1_555 1.916(7) yes
  Cu1 O5 1_555 1_555 1.997(6) yes
  Cu1 O6 1_555 4_455 2.291(6) yes
  Cu1 O7 1_555 1_555 1.950(6) yes
  Cu2 O2 1_555 1_555 1.892(6) yes
  Cu2 O4 1_555 1_555 1.970(7) yes
  Cu2 O6 1_555 1_555 1.935(6) yes
  Cu2 O7 1_555 4_555 2.261(6) yes
  Cu2 O8 1_555 1_555 2.003(6) yes
  Si1 C2 1_555 1_555 1.870(10)
  no
  Si1 C3 1_555 1_555 1.85(2) no
  Si1 C4 1_555 1_555 1.81(2) no
  Si1 C5 1_555 1_555 1.84(2) no
  Si2 C7 1_555 1_555 1.870(10)
  no
  Si2 C8 1_555 1_555 1.83(2) no
  Si2 C9 1_555 1_555 1.83(2) no
  Si2 C10 1_555 1_555 1.84(2) no
  Si3 C12 1_555 1_555 1.820(10)
  no
  Si3 C13 1_555 1_555 1.85(3) no
  Si3 C14 1_555 1_555 1.80(4) no
  Si3 C15 1_555 1_555 1.80(4) no
  Si4 C17 1_555 1_555 1.900(10)
  no
  Si4 C18 1_555 1_555 1.86(3) no
  Si4 C19 1_555 1_555 1.78(2) no
  Si4 C20 1_555 1_555 1.82(4) no
  O1 C1 1_555 1_555 1.250(10)
  yes
  O2 C1 1_555 1_555 1.280(10)
  yes
  O3 C6 1_555 1_555 1.260(10)
  yes
  O4 C6 1_555 1_555 1.250(10)
  yes
  O5 C11 1_555 1_555 1.240(10)
  yes
  O6 C11 1_555 1_555 1.280(10)
  yes
  O7 C16 1_555 1_555 1.270(10)
  yes
  O8 C16 1_555 1_555 1.250(10)
  yes
  C1 C2 1_555 1_555 1.490(10)
  no
  C2 H1 1_555 1_555  .960 no
  C2 H2 1_555 1_555  .960 no
  C3 H3 1_555 1_555  .960 no
  C3 H4 1_555 1_555  .960 no
  C3 H5 1_555 1_555  .960 no
  C4 H6 1_555 1_555  .960 no
  C4 H7 1_555 1_555  .960 no
  C4 H8 1_555 1_555  .960 no
  C5 H9 1_555 1_555  .960 no
  C5 H10 1_555 1_555  .960 no
  C5 H11 1_555 1_555  .960 no
  C6 C7 1_555 1_555 1.500(10)
  no
  C7 H12 1_555 1_555  .960 no
  C7 H13 1_555 1_555  .960 no
  C8 H14 1_555 1_555  .960 no
  C8 H15 1_555 1_555  .960 no
  C8 H16 1_555 1_555  .960 no
  C9 H17 1_555 1_555  .960 no
  C9 H18 1_555 1_555  .960 no
  C9 H19 1_555 1_555  .960 no
  C10 H20 1_555 1_555  .960 no
  C10 H21 1_555 1_555  .960 no
  C10 H22 1_555 1_555  .960 no
  C11 C12 1_555 1_555 1.520(10)
  no
  C12 H23 1_555 1_555  .960 no
  C12 H24 1_555 1_555  .960 no
  C13 H25 1_555 1_555  .960 no
  C13 H26 1_555 1_555  .960 no
  C13 H27 1_555 1_555  .960 no
  C14 H28 1_555 1_555  .958 no
  C14 H29 1_555 1_555  .961 no
  C14 H30 1_555 1_555  .961 no
  C15 H31 1_555 1_555  .960 no
  C15 H32 1_555 1_555  .961 no
  C15 H33 1_555 1_555  .959 no
  C16 C17 1_555 1_555 1.480(10)
  no
  C17 H34 1_555 1_555  .960 no
  C17 H35 1_555 1_555  .960 no
  C18 H36 1_555 1_555  .960 no
  C18 H37 1_555 1_555  .960 no
  C18 H38 1_555 1_555  .960 no
  C19 H39 1_555 1_555  .960 no
  C19 H40 1_555 1_555  .960 no
  C19 H41 1_555 1_555  .960 no
  C20 H42 1_555 1_555  .959 no
  C20 H43 1_555 1_555  .960 no
  C20 H44 1_555 1_555  .961 no
_eof