#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010554.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_2010554
_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  'C32 H58 Cu2 N2 O8 Si4 '
_chemical_formula_sum            'C32 H58 Cu2 N2 O8 Si4'
_[local]_cod_chemical_formula_sum_orig 'C32 H58 Cu2 N2 O8 Si4 '
_chemical_formula_iupac  '[Cu2 (C5 H11 O2 Si1)4 (C6 H7 N1)2 ]'
_chemical_formula_weight  838.26
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,-z
_cell_length_a  10.874(2)
_cell_length_b  11.508(2)
_cell_length_c  10.330(2)
_cell_angle_alpha  104.26(2)
_cell_angle_beta  109.10(2)
_cell_angle_gamma  74.91(2)
_cell_volume  1160.9(4)
_cell_formula_units_Z  1
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.199
_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  -.10007(3)  -.01009(3)  -.95868(3)  .05532(10) Uani 1.00 Cu
  Si1  -.27360(10)
  .37650(10)
  -1.1944(2)  .1130(5) Uani 1.00 Si
  Si2  .15770(10)
  .24290(10)
  -.52670(10)
  .0919(3) Uani 1.00 Si
  O1  -.2106(2)  .0936(2) -1.0981(2)  .0778(7) Uani 1.00 O
  O2  -.0416(2)  .1116(2) -1.1633(2)  .0725(6) Uani 1.00 O
  O3  -.0549(2)  .1365(2)  -.8262(3)  .0806(7) Uani 1.00 O
  O4  .1172(3)  .1517(2)  -.8893(2)  .0824(7) Uani 1.00 O
  N1  -.2633(3)  -.0253(4)  -.8793(3)  .0884(10) Uani 1.00 N
  C1  -.1631(3)  .1307(3) -1.1711(3)  .0637(7) Uani 1.00 C
  C2  -.2580(4)  .2098(4) -1.2728(4)  .0880(10)
  Uani 1.00 C
  C3  -.320(2)  .4042(8) -1.0420(10)
  .319(8) Uani 1.00 C
  C4  -.3940(10)
  .4687(8) -1.3170(10)
  .290(6) Uani 1.00 C
  C5  -.1162(9)  .4185(7) -1.150(2)  .302(6) Uani 1.00 C
  C6  .0395(4)  .1870(3)  -.8144(3)  .0703(8) Uani 1.00 C
  C7  .0630(5)  .2913(3)  -.6984(4)  .0920(10)
  Uani 1.00 C
  C8  .1841(8)  .3815(6)  -.3964(6)  .158(2) Uani 1.00 C
  C9  .3179(8)  .1508(9)  -.5400(8)  .186(3) Uani 1.00 C
  C10  .0712(10)  .1400(8)  -.4901(7)  .183(3) Uani 1.00 C
  C11  -.3480(10)
  .043(2)  -.8310(10)
  .100(4) Uani  .50 C
  C12  -.4753(8)  .0120(10)
  -.8051(9)  .165(4) Uani 1.00 C
  C13  -.4568(7)  -.0990(10)
  -.8522(8)  .150(3) Uani 1.00 C
  C14  -.3740(9)  -.193(2)  -.898(2)  .167(6) Uani  .50 C
  C15  -.2696(9)  -.1670(10)
  -.9250(10)
  .097(4) Uani  .50 C
  C16  -.340(2)  .170(2)  -.800(2)  .168(6) Uani  .50 C
  C17  -.3211(10)  -.1110(10)
  -.8913(8)  .084(3) Uani  .50 C
  C18  -.4311(9)  .1200(10)
  -.7690(10)
  .126(4) Uani  .50 C
  C19  -.3190(10)
  .0980(10)
  -.816(2)  .096(4) Uani  .50 C
  C20  -.271(2)  -.2340(10)
  -.958(2)  .137(5) Uani  .50 C
  H1  -.3438  .1885 -1.3007  .1060 Uiso 1.00 H
  H2  -.2262  .1952 -1.3530  .1060 Uiso 1.00 H
  H3  -.3242  .4893 -1.0012  .3847 Uiso 1.00 H
  H4  -.4031  .3825 -1.0616  .3847 Uiso 1.00 H
  H5  -.2530  .3560  -.9773  .3847 Uiso 1.00 H
  H6  -.3982  .5537 -1.2770  .3497 Uiso 1.00 H
  H7  -.3680  .4520 -1.4011  .3497 Uiso 1.00 H
  H8  -.4798  .4488 -1.3381  .3497 Uiso 1.00 H
  H9  -.0527  .3706 -1.0833  .3629 Uiso 1.00 H
  H10  -.0875  .4045 -1.2308  .3629 Uiso 1.00 H
  H11  -.1239  .5038 -1.1077  .3629 Uiso 1.00 H
  H12  -.0213  .3406  -.6910  .1106 Uiso 1.00 H
  H13  .1124  .3390  -.7191  .1106 Uiso 1.00 H
  H14  .2365  .3595  -.3082  .1893 Uiso 1.00 H
  H15  .2296  .4279  -.4250  .1893 Uiso 1.00 H
  H16  .0998  .4306  -.3882  .1893 Uiso 1.00 H
  H17  .3663  .1221  -.4541  .2218 Uiso 1.00 H
  H18  .3056  .0826  -.6145  .2218 Uiso 1.00 H
  H19  .3680  .2000  -.5582  .2218 Uiso 1.00 H
  H20  -.0151  .1843  -.4823  .2197 Uiso 1.00 H
  H21  .0613  .0714  -.5647  .2197 Uiso 1.00 H
  H22  .1220  .1121  -.4045  .2197 Uiso 1.00 H
  H23  -.5434  .0645  -.7652  .1989 Uiso  .50 H
  H24  -.5334  -.1282  -.8569  .1811 Uiso  .50 H
  H25  -.3858  -.2753  -.9123  .1965 Uiso  .50 H
  H26  -.2074  -.2277  -.9664  .1167 Uiso  .50 H
  H27  -.2576  .1806  -.7323  .1993 Uiso  .50 H
  H28  -.3470  .1963  -.8830  .1993 Uiso  .50 H
  H29  -.4124  .2163  -.7626  .1993 Uiso  .50 H
  H30  -.5073  -.1595  -.8623  .1811 Uiso  .50 H
  H31  -.5590  .0318  -.7842  .1989 Uiso  .50 H
  H32  -.4696  .1971  -.7204  .1500 Uiso  .50 H
  H33  -.2774  .1649  -.8075  .1148 Uiso  .50 H
  H34  -.3244  -.2889  -.9583  .1633 Uiso  .50 H
  H35  -.2743  -.2332 -1.0512  .1633 Uiso  .50 H
  H36  -.1806  -.2614  -.9061  .1633 Uiso  .50 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  .0511(2)  .0635(2)  .0555(2)  -.01140(10)
  .01560(10)
  .01580(10)
  Si1  .1011(8)  .0738(7)  .1590(10)
  -.0006(6)  .0141(8)  .0560(8)
  Si2  .1253(9)  .0816(6)  .0593(5)  -.0268(6)  .0206(5)  -.0058(4)
  O1  .0556(10)  .094(2)  .0890(10)
  -.0090(10)
  .0106(10)  .0420(10)
  O2  .0660(10)
  .0850(10)
  .0710(10)
  -.0027(10)  .0187(9)  .0350(10)
  O3  .0820(10)
  .0750(10)
  .0810(10)
  -.0140(10)
  .0300(10)
  -.0040(10)
  O4  .109(2)  .0800(10)
  .0700(10)
  -.0440(10)
  .0280(10)
  .0020(10)
  N1  .0550(10)
  .144(3)  .080(2)  -.024(2)  .0160(10)
  .044(2)
  C1  .0640(10)
  .0610(10)
  .0630(10)
  -.0090(10)
  .0080(10)
  .0200(10)
  C2  .076(2)  .092(2)  .092(2)  -.011(2)  -.004(2)  .048(2)
  C3  .57(2)  .107(6)  .320(10)
  -.007(10)  .25(2)  -.009(7)
  C4  .280(10)
  .159(7)  .340(10)
  .023(7)  -.060(10)
  .162(9)
  C5  .181(8)  .098(5)  .57(3)  -.042(5)  .010(10)
  .055(9)
  C6  .096(2)  .0540(10)
  .0560(10)
  -.0180(10)
  .0120(10)
  .0090(10)
  C7  .135(3)  .060(2)  .075(2)  -.026(2)  .023(2)  -.001(2)
  C8  .223(7)  .126(4)  .087(3)  -.057(5)  .004(4)  -.022(3)
  C9  .156(6)  .219(8)  .120(5)  .008(6)  .012(4)  -.001(5)
  C10  .266(9)  .210(7)  .116(4)  -.113(7)  .041(5)  .047(5)
  C11  .066(5)  .160(10)
  .083(6)  -.007(6)  .032(4)  .037(7)
  C12  .122(5)  .280(10)
  .112(5)  -.054(7)  .017(4)  .070(7)
  C13  .090(4)  .249(10)  .123(5)  -.031(6)  .029(3)  .054(6)
  C14  .071(5)  .26(2)  .230(10)
  -.068(8)  .012(7)  .160(10)
  C15  .066(5)  .140(10)
  .116(8)  -.030(6)  .033(4)  .048(8)
  C16  .101(8)  .19(2)  .180(10)
  .030(10)
  .061(8)  -.010(10)
  C17  .082(5)  .121(8)  .066(4)  -.034(5)  .017(4)  .034(4)
  C18  .081(5)  .180(10)
  .120(7)  -.003(6)  .058(5)  .015(7)
  C19  .068(6)  .108(10)  .119(8)  -.009(6)  .041(5)  .020(7)
  C20  .160(10)
  .094(7)  .180(10)
  -.061(8)  .051(9)  .032(8)
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 Cu1 1_555 2_553 2.6640(10)
  yes
  Cu1 O1 1_555 1_555 1.977(2) yes
  Cu1 O2 1_555 2_553 1.960(2) yes
  Cu1 O3 1_555 1_555 1.953(2) yes
  Cu1 O4 1_555 2_553 1.965(2) yes
  Cu1 N1 1_555 1_555 2.244(3) yes
  Si1 C2 1_555 1_555 1.876(4) no
  Si1 C3 1_555 1_555 1.740(10)
  no
  Si1 C4 1_555 1_555 1.816(7) no
  Si1 C5 1_555 1_555 1.783(10) no
  Si2 C7 1_555 1_555 1.873(4) no
  Si2 C8 1_555 1_555 1.835(5) no
  Si2 C9 1_555 1_555 1.816(8) no
  Si2 C10 1_555 1_555 1.861(7) no
  O1 C1 1_555 1_555 1.243(4) yes
  O2 C1 1_555 1_555 1.261(4) yes
  O3 C6 1_555 1_555 1.264(4) yes
  O4 C6 1_555 1_555 1.254(4) yes
  N1 C11 1_555 1_555 1.200(10)
  no
  N1 C15 1_555 1_555 1.60(2) no
  N1 C17 1_555 1_555 1.263(10) no
  N1 C19 1_555 1_555 1.47(2) no
  C1 C2 1_555 1_555 1.507(4) no
  C2 H1 1_555 1_555  .960 no
  C2 H2 1_555 1_555  .960 no
  C3 H3 1_555 1_555  .961 no
  C3 H4 1_555 1_555  .950 no
  C3 H5 1_555 1_555  .967 no
  C4 H6 1_555 1_555  .958 no
  C4 H7 1_555 1_555  .961 no
  C4 H8 1_555 1_555  .962 no
  C5 H9 1_555 1_555  .965 no
  C5 H10 1_555 1_555  .951 no
  C5 H11 1_555 1_555  .964 no
  C6 C7 1_555 1_555 1.482(4) no
  C7 H12 1_555 1_555  .960 no
  C7 H13 1_555 1_555  .960 no
  C8 H14 1_555 1_555  .958 no
  C8 H15 1_555 1_555  .962 no
  C8 H16 1_555 1_555  .961 no
  C9 H17 1_555 1_555  .960 no
  C9 H18 1_555 1_555  .957 no
  C9 H19 1_555 1_555  .967 no
  C10 H20 1_555 1_555  .963 no
  C10 H21 1_555 1_555  .958 no
  C10 H22 1_555 1_555  .958 no
  C11 C12 1_555 1_555 1.630(10)
  no
  C11 C16 1_555 1_555 1.43(2) no
  C12 C13 1_555 1_555 1.240(10)
  no
  C12 C18 1_555 1_555 1.37(2) no
  C12 H23 1_555 1_555  .962 no
  C12 H31 1_555 1_555  .961 no
  C13 C14 1_555 1_555 1.31(2) no
  C13 C17 1_555 1_555 1.620(10)
  no
  C13 H24 1_555 1_555  .959 no
  C13 H30 1_555 1_555  .960 no
  C14 C15 1_555 1_555 1.370(10)
  no
  C14 H25 1_555 1_555  .962 no
  C15 H26 1_555 1_555  .961 no
  C16 H27 1_555 1_555  .958 no
  C16 H28 1_555 1_555  .949 no
  C16 H29 1_555 1_555  .961 no
  C17 C20 1_555 1_555 1.46(2) no
  C18 C19 1_555 1_555 1.400(10)
  no
  C18 H32 1_555 1_555  .964 no
  C19 H33 1_555 1_555  .962 no
  C20 H34 1_555 1_555  .957 no
  C20 H35 1_555 1_555  .960 no
  C20 H36 1_555 1_555  .963 no