#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011211.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_2011211
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  923
_journal_page_last  925
_publ_section_title
;
catena-Poly[[tetrakis(\m-3,3-dimethylbutyrato-O:O')]dicopper(II)-
\m-3,3-dimethylbutyrato-O:O'-[bis(2,6-dimethylpyridine-N)copper(II)]-
\m-3,3-dimethylbutyrato-O:O'] and
tetrakis(\m-2,2-dimethylpropanoato-O:O')bis[(2,6-dimethylpyridine-N)copper(II)]
;
loop_
_publ_author_name
  'Kani, Yoshiyuki'
  'Tsuchimoto, Masanobu'
  'Ohba, Shigeru'
  'Matsushima, Hideaki'
  'Tokii, Tadashi'
_chemical_formula_sum            'C34 H54 Cu2 N2 O8'
_[local]_cod_chemical_formula_sum_orig 'C34 H54 Cu2 N2 O8 '
_chemical_formula_iupac  '[Cu2 (C5 H9 O2)4 (C7 H9 N)2]'
_chemical_formula_weight  745.90
_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  10.986(4)
_cell_length_b  11.195(5)
_cell_length_c  9.564(4)
_cell_angle_alpha  107.66(4)
_cell_angle_beta  97.15(4)
_cell_angle_gamma  61.82(3)
_cell_volume  987.7(8)
_cell_formula_units_Z  1
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.254
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  -.01511(4)  .40360(4)  .04544(4)  .04390(10)
  Uani 1.00 Cu
  O1  -.1781(3)  .5732(3)  .1470(3)  .0629(7) Uani 1.00 O
  O2  -.1534(3)  .7324(2)  .0759(3)  .0632(7) Uani 1.00 O
  O3  -.1197(3)  .3867(3)  -.1353(3)  .0679(8) Uani 1.00 O
  O4  -.0968(3)  .5465(3)  -.2065(3)  .0684(8) Uani 1.00 O
  N1  -.0467(3)  .2424(3)  .1297(3)  .0603(9) Uani 1.00 N
  C1  -.2134(3)  .6970(3)  .1469(3)  .0523(8) Uani 1.00 C
  C2  -.3373(4)  .8138(4)  .2429(5)  .0760(10)
  Uani 1.00 C
  C3A  -.4150(10)
  .9370(10)
  .1760(10)
  .109(4) Uani  .50 C
  C3B  -.3840(10)
  .9600(10)
  .2360(10)
  .104(4) Uani  .50 C
  C4A  -.269(2)  .873(2)  .387(2)  .149(6) Uani  .50 C
  C4B  -.285(2)  .813(2)  .400(2)  .221(10) Uani  .50 C
  C5A  -.4130(10)
  .767(2)  .312(2)  .156(6) Uani  .50 C
  C5B  -.4480(10)
  .7730(10)
  .245(2)  .170(6) Uani  .50 C
  C6  -.1404(3)  .4580(4)  -.2219(4)  .0582(9) Uani 1.00 C
  C7  -.2276(5)  .4388(5)  -.3566(4)  .0830(10)
  Uani 1.00 C
  C8A  -.360(2)  .589(2)  -.339(2)  .131(5) Uani  .50 C
  C8B  -.374(2)  .535(2)  -.304(2)  .180(8) Uani  .50 C
  C9A  -.1550(10)
  .4250(10)
  -.4910(10)
  .095(3) Uani  .50 C
  C9B  -.218(2)  .490(2)  -.475(2)  .164(8) Uani  .50 C
  C10A  -.283(2)  .337(2)  -.363(2)  .129(6) Uani  .50 C
  C10B  -.2140(10)
  .2860(10)
  -.407(2)  .121(5) Uani  .50 C
  C11  .0619(5)  .1413(4)  .1795(4)  .0740(10)
  Uani 1.00 C
  C12  .0482(7)  .0351(5)  .2150(6)  .103(2) Uani 1.00 C
  C13  -.0786(9)  .0358(7)  .1989(7)  .122(3) Uani 1.00 C
  C14  -.1861(7)  .1379(6)  .1553(6)  .107(2) Uani 1.00 C
  C15  -.1712(5)  .2421(5)  .1203(4)  .0750(10)
  Uani 1.00 C
  C16  .1960(5)  .1425(5)  .1934(6)  .098(2) Uani 1.00 C
  C17  -.2912(5)  .3521(6)  .0704(6)  .098(2) Uani 1.00 C
  H1A  -.3501  .9636  .1514  .1026 Uiso  .50 H
  H1B  -.3072  .9812  .2555  .0988 Uiso  .50 H
  H2A  -.4590  .9091  .0877  .1026 Uiso  .50 H
  H2B  -.4177  .9678  .1397  .0988 Uiso  .50 H
  H3A  -.4826 1.0155  .2445  .1026 Uiso  .50 H
  H3B  -.4560 1.0250  .3077  .0988 Uiso  .50 H
  H4A  -.2113  .7973  .4304  .1285 Uiso  .50 H
  H4B  -.2536  .7204  .4106  .1803 Uiso  .50 H
  H5A  -.2134  .9090  .3620  .1285 Uiso  .50 H
  H5B  -.2110  .8372  .4166  .1803 Uiso  .50 H
  H6A  -.3400  .9466  .4567  .1285 Uiso  .50 H
  H6B  -.3596  .8803  .4686  .1803 Uiso  .50 H
  H7A  -.4792  .8461  .3823  .1169 Uiso  .50 H
  H7B  -.5152  .8422  .3189  .1160 Uiso  .50 H
  H8A  -.4634  .7278  .2361  .1169 Uiso  .50 H
  H8B  -.4924  .7693  .1496  .1160 Uiso  .50 H
  H9A  -.3509  .6966  .3565  .1169 Uiso  .50 H
  H9B  -.4085  .6826  .2607  .1160 Uiso  .50 H
  H10A  -.3314  .6602  -.3241  .1236 Uiso  .50 H
  H10B  -.3884  .6304  -.2716  .1596 Uiso  .50 H
  H11A  -.4143  .5866  -.4258  .1236 Uiso  .50 H
  H11B  -.4352  .5252  -.3826  .1596 Uiso  .50 H
  H12A  -.4153  .6100  -.2558  .1236 Uiso  .50 H
  H12B  -.3923  .5101  -.2239  .1596 Uiso  .50 H
  H13A  -.0716  .3362  -.5131  .0953 Uiso  .50 H
  H13B  -.1263  .4342  -.5183  .1628 Uiso  .50 H
  H14A  -.2146  .4279  -.5730  .0953 Uiso  .50 H
  H14B  -.2838  .4821  -.5484  .1628 Uiso  .50 H
  H15A  -.1314  .5007  -.4702  .0953 Uiso  .50 H
  H15B  -.2363  .5866  -.4369  .1628 Uiso  .50 H
  H16A  -.3330  .3656  -.2744  .1302 Uiso  .50 H
  H16B  -.2354  .2656  -.3251  .1136 Uiso  .50 H
  H17A  -.3418  .3352  -.4456  .1302 Uiso  .50 H
  H17B  -.2770  .2800  -.4843  .1136 Uiso  .50 H
  H18A  -.2064  .2436  -.3744  .1302 Uiso  .50 H
  H18B  -.1212  .2191  -.4412  .1136 Uiso  .50 H
  H19  .1256  -.0362  .2503  .1211 Uiso 1.00 H
  H20  -.0878  -.0381  .2207  .1419 Uiso 1.00 H
  H21  -.2735  .1373  .1465  .1315 Uiso 1.00 H
  H22  .2627  .0658  .2301  .1191 Uiso 1.00 H
  H23  .2270  .1330  .0992  .1191 Uiso 1.00 H
  H24  .1865  .2304  .2605  .1191 Uiso 1.00 H
  H25  -.3092  .4429  .1357  .1168 Uiso 1.00 H
  H26  -.2731  .3485  -.0271  .1168 Uiso 1.00 H
  H27  -.3706  .3369  .0691  .1168 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  .0442(2)  .0466(2)  .0401(2)  -.0195(2)  .00110(10)
  .01240(10)
  O1  .0560(10)
  .0600(10)
  .069(2)  -.0210(10)
  .0170(10)
  .0140(10)
  O2  .0580(10)
  .0530(10)
  .069(2)  -.0140(10)
  .0160(10)
  .0180(10)
  O3  .071(2)  .091(2)  .0550(10)
  -.0470(10)
  -.0150(10)
  .0250(10)
  O4  .079(2)  .075(2)  .0560(10)
  -.0390(10)
  -.0210(10)
  .0260(10)
  N1  .077(2)  .054(2)  .051(2)  -.0310(10)
  .0080(10)
  .0100(10)
  C1  .044(2)  .056(2)  .049(2)  -.0170(10)
  .0010(10)
  .0140(10)
  C2  .061(2)  .060(2)  .084(3)  -.007(2)  .026(2)  .016(2)
  C3A  .076(6)  .078(7)  .140(10)
  .010(5)  .038(7)  .053(7)
  C3B  .098(8)  .080(7)  .118(9)  -.024(6)  .041(7)  .017(6)
  C4A  .130(10)
  .160(10)
  .085(9)  -.060(10)
  .035(9)  -.058(9)
  C4B  .12(2)  .27(3)  .13(2)  -.03(2)  .050(10)
  -.05(2)
  C5A  .120(10)
  .100(10)
  .21(2)  -.007(8)  .130(10)
  .035(10)
  C5B  .057(6)  .075(8)  .34(2)  -.023(6)  .080(10)
  -.010(10)
  C6  .049(2)  .069(2)  .044(2)  -.022(2)  -.0050(10)
  .009(2)
  C7  .085(3)  .103(3)  .059(2)  -.049(3)  -.030(2)  .024(2)
  C8A  .073(8)  .160(10)
  .130(10)
  -.039(8)  -.050(8)  .050(10)
  C8B  .081(10)  .26(2)  .150(10)
  -.060(10)
  -.057(9)  .03(2)
  C9A  .101(7)  .128(9)  .033(4)  -.044(7)  -.006(4)  .009(4)
  C9B  .24(2)  .26(2)  .081(9)  -.17(2)  -.070(10)
  .080(10)
  C10A  .160(10)
  .140(10)
  .113(9)  -.100(10)
  -.070(10)
  .042(9)
  C10B  .170(10)
  .118(9)  .080(7)  -.087(10)  -.062(8)  .019(7)
  C11  .102(3)  .055(2)  .059(2)  -.027(2)  .018(2)  .015(2)
  C12  .150(5)  .063(3)  .091(3)  -.033(3)  .026(3)  .029(2)
  C13  .188(7)  .091(4)  .125(5)  -.087(5)  .037(5)  .026(3)
  C14  .157(6)  .094(4)  .104(4)  -.086(4)  .026(4)  .014(3)
  C15  .100(3)  .080(3)  .062(2)  -.059(3)  .016(2)  .003(2)
  C16  .088(3)  .089(3)  .115(4)  -.021(3)  -.009(3)  .064(3)
  C17  .073(3)  .134(4)  .120(4)  -.067(3)  -.007(3)  .048(3)
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 . 2_565 2.7220(10)
  yes
  Cu1 O1 . . 1.964(2) yes
  Cu1 O2 . 2_565 1.973(2) yes
  Cu1 O3 . . 1.964(2) yes
  Cu1 O4 . 2_565 1.962(3) yes
  Cu1 N1 . . 2.360(3) yes
  O1 C1 . . 1.250(4) no
  O2 C1 . . 1.256(4) no
  O3 C6 . . 1.248(4) no
  O4 C6 . . 1.255(4) no
  N1 C11 . . 1.357(5) no
  N1 C15 . . 1.360(5) no
  C1 C2 . . 1.519(4) no
  C2 C3A . . 1.526(4) no
  C2 C3B . . 1.490(4) no
  C2 C4A . . 1.602(5) no
  C2 C4B . . 1.541(5) no
  C2 C5A . . 1.470(4) no
  C2 C5B . . 1.491(4) no
  C3A H1A . .  .963 no
  C3A H2A . .  .963 no
  C3A H3A . .  .956 no
  C3B H1B . .  .956 no
  C3B H2B . .  .961 no
  C3B H3B . .  .959 no
  C4A H4A . .  .964 no
  C4A H5A . .  .957 no
  C4A H6A . .  .961 no
  C4B H4B . .  .959 no
  C4B H5B . .  .952 no
  C4B H6B . .  .962 no
  C5A H7A . .  .955 no
  C5A H8A . .  .982 no
  C5A H9A . .  .946 no
  C5B H7B . .  .953 no
  C5B H8B . .  .976 no
  C5B H9B . .  .947 no
  C6 C7 . . 1.530(5) no
  C7 C8A . . 1.600(5) no
  C7 C8B . . 1.494(5) no
  C7 C9A . . 1.526(5) no
  C7 C9B . . 1.450(5) no
  C7 C10A . . 1.509(5) no
  C7 C10B . . 1.566(5) no
  C8A H10A . .  .955 no
  C8A H11A . .  .959 no
  C8A H12A . .  .964 no
  C8B H10B . .  .953 no
  C8B H11B . .  .961 no
  C8B H12B . .  .966 no
  C9A H13A . .  .962 no
  C9A H14A . .  .959 no
  C9A H15A . .  .958 no
  C9B H13B . .  .963 no
  C9B H14B . .  .960 no
  C9B H15B . .  .957 no
  C10A H16A . .  .955 no
  C10A H17A . .  .960 no
  C10A H18A . .  .963 no
  C10B H16B . .  .961 no
  C10B H17B . .  .958 no
  C10B H18B . .  .962 no
  C11 C12 . . 1.407(6) no
  C11 C16 . . 1.468(7) no
  C12 C13 . . 1.378(9) no
  C12 H19 . .  .961 no
  C13 C14 . . 1.329(9) no
  C13 H20 . .  .963 no
  C14 C15 . . 1.390(7) no
  C14 H21 . .  .957 no
  C15 C17 . . 1.466(7) no
  C16 H22 . .  .960 no
  C16 H23 . .  .961 no
  C16 H24 . .  .963 no
  C17 H25 . .  .958 no
  C17 H26 . .  .962 no
  C17 H27 . .  .961 no
_cod_database_code 2011211