#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010548.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_2010548
loop_
_publ_author_name
'Goto, Masato'
'Kani, Yoshiyuki'
'Tsuchimoto, Masanobu'
'Ohba, Shigeru'
'Matsushima, Hideaki'
'Tokii, Tadashi'
_publ_section_title
;
Dimeric copper(II) 3,3-dimethylbutyrate adducts with ethanol,
2-methylpyridine, 3-methylpyridine, 4-methylpyridine and
3,3-dimethylbutyric acid
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              7
_journal_page_last               11
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu2 (C6 H11 O2 )4 (C2 H6 O)2 ], 2C2 H6 O'
_chemical_formula_moiety         'C32 H68 Cu2 O12'
_chemical_formula_structural     '(Cu2 (C6 H11 O2)4 (C2 H6 O1)2) (C2 H6 O1)2'
_chemical_formula_sum            'C32 H68 Cu2 O12'
_chemical_formula_weight         771.98
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.430(10)
_cell_angle_beta                 106.500(10)
_cell_angle_gamma                88.430(10)
_cell_formula_units_Z            1
_cell_length_a                   10.765(2)
_cell_length_b                   10.923(2)
_cell_length_c                   9.8200(10)
_cell_measurement_temperature    299
_cell_volume                     1065.8(3)
_exptl_crystal_density_diffrn    1.203
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 17 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2010548
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
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 .0601(3) .0467(2) .0412(2) -.0018(2) .0177(2) .0113(2)
O2 .100(2) .054(2) .0480(10) -.0120(10) .0230(10) .0060(10)
O3 .092(2) .062(2) .0470(10) -.0150(10) .0260(10) .0050(10)
O4 .062(2) .074(2) .077(2) .0090(10) .0260(10) .030(2)
O5 .060(2) .084(2) .070(2) .0120(10) .0210(10) .0290(10)
C9 .063(2) .055(2) .053(2) .000(2) .018(2) .006(2)
C10 .094(3) .063(3) .064(2) -.015(2) .028(2) -.010(2)
C11 .088(3) .080(3) .062(2) -.025(3) .008(2) -.002(2)
C12 .124(5) .231(8) .108(4) -.095(5) .028(4) .023(5)
C13 .176(6) .115(5) .091(4) -.070(4) .025(4) -.035(3)
C14 .115(5) .136(6) .240(8) .010(4) -.044(5) .036(6)
C15 .060(2) .054(2) .061(2) -.003(2) .013(2) -.002(2)
C16 .054(2) .074(3) .106(3) .007(2) .015(2) .013(2)
C17 .070(3) .074(3) .101(3) .018(2) .028(2) .015(3)
C18 .096(4) .120(5) .225(7) .052(3) .066(4) .056(5)
C19 .192(7) .113(5) .368(12) .073(5) .173(8) .132(7)
C20 .290(10) .250(10) .11000 .140(10) -.020(10) -.090(10)
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_occupancy
Cu1 .02105(4) .06067(4) -.08944(4) .0488(2) Uani 1.000
O2 .0647(3) .2026(2) .0917(2) .0690(10) Uani 1.000
O3 .0303(3) .0997(2) .2458(2) .0680(10) Uani 1.000
O4 .1980(2) .0055(2) -.0346(3) .0680(10) Uani 1.000
O5 .1632(2) -.0944(3) .1221(3) .0690(10) Uani 1.000
O6 .0498(3) .1655(3) -.2376(3) .0756(8) Uiso 1.000
O7 .8388(9) -.0560(10) .4540(10) .092(3) Uiso .300
O8 .9068(4) .1333(4) .4773(5) .0940(10) Uiso .700
C9 .0642(3) .1982(3) .2174(4) .059(2) Uani 1.000
C10 .1042(4) .3205(4) .3434(4) .078(2) Uani 1.000
C11 .2511(4) .3557(4) .3911(4) .083(2) Uani 1.000
C12 .2858(6) .3980(7) .2717(6) .158(4) Uani 1.000
C13 .2804(6) .4691(5) .5302(6) .142(3) Uani 1.000
C14 .3327(6) .2444(7) .4243(9) .186(5) Uani 1.000
C15 .2332(3) -.0563(3) .0581(4) .063(2) Uani 1.000
C16 .3759(4) -.0935(4) .0957(5) .082(2) Uani 1.000
C17 .3975(4) -.2353(4) .0360(5) .083(2) Uani 1.000
C18 .5459(5) -.2505(5) .0677(8) .142(4) Uani 1.000
C19 .3464(7) -.3136(6) .1160(10) .193(6) Uani 1.000
C20 .3314(9) -.2814(8) -.1239(7) .267(6) Uani 1.000
C21 .0953(7) .3153(7) -.1819(8) .170(3) Uiso 1.000
C22 -.0060(10) .4050(10) -.1800(10) .410(8) Uiso 1.000
C23 .7810(7) .0587(7) .4208(8) .156(2) Uiso 1.000
C24 .6912(8) .1071(8) .4862(9) .194(3) Uiso 1.000
H6 -.03180 .15845 -.31197 .30 Uiso 1.000
H10A .07951 .30996 .42632 .30 Uiso 1.000
H10B .05871 .38926 .31132 .30 Uiso 1.000
H12A .37751 .41772 .30070 .30 Uiso 1.000
H12B .24021 .47162 .25400 .30 Uiso 1.000
H12C .26271 .33002 .18250 .30 Uiso 1.000
H13A .37209 .48879 .55921 .30 Uiso 1.000
H13B .25559 .44959 .60891 .30 Uiso 1.000
H13C .23339 .53989 .50551 .30 Uiso 1.000
H14A .42442 .26406 .45326 .30 Uiso 1.000
H14B .31102 .17326 .33816 .30 Uiso 1.000
H14C .31082 .22166 .50286 .30 Uiso 1.000
H16A .41088 -.07132 .20107 .30 Uiso 1.000
H16B .42248 -.04462 .05637 .30 Uiso 1.000
H18A .55850 -.33891 .02931 .30 Uiso 1.000
H18B .58830 -.22341 .17181 .30 Uiso 1.000
H18C .58090 -.20011 .01941 .30 Uiso 1.000
H19A .35895 -.40206 .07733 .30 Uiso 1.000
H19B .25525 -.30056 .09913 .30 Uiso 1.000
H19C .38875 -.28756 .21983 .30 Uiso 1.000
H20A .34393 -.36976 -.16223 .30 Uiso 1.000
H20B .36733 -.23186 -.17243 .30 Uiso 1.000
H20C .24033 -.26816 -.14193 .30 Uiso 1.000
H21A .14494 .33432 -.24168 .30 Uiso 1.000
H21B .14944 .33172 -.08198 .30 Uiso 1.000
H22A .03074 .49018 -.14843 .30 Uiso 1.000
H22B -.05370 .38900 -.11620 .30 Uiso 1.000
H22C -.06460 .38880 -.27840 .30 Uiso 1.000
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_555 2.602(3) yes
Cu1 O2 . . 1.971(3) yes
Cu1 O3 . 2_555 1.968(3) yes
Cu1 O4 . . 1.952(3) yes
Cu1 O5 . 2_555 1.958(3) yes
Cu1 O6 . . 2.164(3) yes
O2 C9 . . 1.250(4) yes
O3 C9 . . 1.268(5) yes
O4 C15 . . 1.243(5) yes
O5 C15 . . 1.250(5) yes
O6 C21 . . 1.623(8) no
O7 C23 . . 1.461(13) no
O8 C23 . . 1.483(9) no
C9 C10 . . 1.533(6) no
C10 C11 . . 1.544(7) no
C11 C12 . . 1.509(8) no
C11 C13 . . 1.541(7) no
C11 C14 . . 1.531(9) no
C15 C16 . . 1.544(6) no
C16 C17 . . 1.539(7) no
C17 C18 . . 1.552(7) no
C17 C19 . . 1.508(9) no
C17 C20 . . 1.480(9) no
C21 C22 . . 1.448(14) no
C23 C24 . . 1.331(12) no
O6 H6 . . .960 no
C10 H10A . . .960 no
C10 H10B . . .960 no
C12 H12A . . .960 no
C12 H12B . . .960 no
C12 H12C . . .960 no
C13 H13A . . .960 no
C13 H13B . . .960 no
C13 H13C . . .960 no
C14 H14A . . .960 no
C14 H14B . . .960 no
C14 H14C . . .960 no
C16 H16A . . .960 no
C16 H16B . . .959 no
C18 H18A . . .960 no
C18 H18B . . .960 no
C18 H18C . . .960 no
C19 H19A . . .961 no
C19 H19B . . .960 no
C19 H19C . . .960 no
C20 H20A . . .959 no
C20 H20B . . .960 no
C20 H20C . . .960 no
C21 H21A . . .960 no
C21 H21B . . .960 no
C22 H22A . . .960 no
C22 H22B . . .964 no
C22 H22C . . .962 no