#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100815.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100815
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
_publ_author_name
'Uekusa, H.'
'Ohba, S.'
'Tokii, T.'
'Muto, Y.'
'Kato, M.'
'Husebye, S.'
'Steward, O. W.'
'Chang, S.-C.'
'Rose, J. P.'
'Pletcher, J. F.'
'Suzuki, I.'
_publ_section_title
;
 Magneto-structural corrections of dimeric copper(II) trichloroacetates
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              650
_journal_page_last               667
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C22 H18 Cl6 Cu2 N2 O8,C7 H8'
_chemical_formula_sum            'C29 H26 Cl12 Cu2 N2 O8'
_chemical_formula_weight         1083.60
_symmetry_cell_setting           monoclinic
_cell_angle_beta                 104.900(10)
_cell_formula_units_Z            4
_cell_length_a                   21.0100(10)
_cell_length_b                   18.725(2)
_cell_length_c                   11.5740(10)
_cell_volume                     4400.3(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.749
_exptl_crystal_density_diffrn    1.64
_exptl_crystal_F_000             2160
_[local]_cod_data_source_file    as0591.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu(1) .21086(5) .26118(6) .13173(9) .0584(4)
Cu(2) .05206(5) .26038(7) .06569(9) .0691(5)
O(11) .1702(3) .3221(3) -.0124(5) .068(2)
O(12) .2028(3) .3398(3) .2348(5) .068(2)
O(13) .1641(2) .1904(3) .2437(5) .063(2)
O(14) .2097(2) .1813(3) .0293(4) .060(2)
N(1) .3037(3) .2381(3) .2243(5) .048(2)
O(21) .0590(3) .3235(3) -.0628(5) .076(3)
O(22) .0921(3) .3369(3) .1849(5) .078(3)
O(23) .0527(2) .1944(3) .1910(5) .070(2)
O(24) .0987(2) .1776(3) -.0223(5) .064(2)
N(2) -.0431(3) .2398(5) -.0118(5) .081(3)
C(1) .1150(4) .3393(5) -.0751(7) .066(4)
C(2) .1457(4) .3619(5) .2360(7) .063(4)
C(3) .1089(4) .1730(4) .2526(7) .062(4)
C(4) .1540(4) .1569(4) -.0233(6) .055(3)
C(5) .1135(4) .3858(5) -.1851(9) .087(5)
C(6) .1440(4) .4280(5) .3132(8) .074(4)
C(7) .1058(4) .1247(5) .3586(9) .077(4)
C(8) .1559(4) .0923(5) -.1071(8) .072(4)
C(11) .3538(4) .2870(5) .2307(7) .063(4)
C(12) .4185(4) .2651(5) .2955(8) .079(4)
C(13) .4294(4) .1992(5) .3504(8) .083(4)
C(14) .3783(4) .1515(5) .3440(7) .068(4)
C(15) .3156(4) .1742(4) .2772(7) .056(3)
C(16) .3373(5) .3589(4) .1712(8) .075(4)
C(17) .3891(5) .0796(5) .4055(9) .102(5)
C(21) -.0895(4) .2960(7) -.0138(8) .125(6)
C(22) -.1563(5) .2717(8) -.0710(10) .159(8)
C(23) -.1685(5) .2033(9) -.1199(9) .155(7)
C(24) -.1224(5) .1486(8) -.1198(9) .130(6)
C(25) -.0557(5) .1715(6) -.079(8) .101(5)
C(26) -.0704(7) .3650(7) .0370(10) .140(7)
C(27) -.1336(7) .0750(10) -.1730(10) .200(10)
Cl(1) .1803(2) .4429(3) -.1676(5) .109(2)
Cl(2) .0402(2) .4271(3) -.2443(6) .160(3)
Cl(3) .1303(3) .3174(3) -.2930(4) .148(3)
Cl(4) .2218(2) .4749(2) .3534(5) .112(3)
Cl(5) .1248(4) .4020(3) .4389(5) .175(4)
Cl(6) .0894(4) .4906(3) .2315(8) .212(5)
Cl(7) .0352(2) .0676(2) .3275(4) .076(2)
Cl(8) .1759(2) .0737(2) .4134(4) .079(2)
Cl(9) .0954(2) .1856(2) .4751(3) .082(2)
Cl(10) .0836(2) .409(2) -.1416(4) .096(2)
Cl(11) .2229(2) .0352(2) -.0387(4) .081(2)
Cl(12) .1747(3) .1242(3) -.2385(3) .121(3)
Cl(011) .0951(7) .4787(7) -.1100(10) .092(4)
Cl(21) .1840(7) .4013(8) -.2150(10) .100(5)
Cl(31) .0587(9) .3675(9) -.303(2) .132(6)
Cl(41) .2156(8) .4476(9) .4260(10) .126(6)
Cl(51) .0759(6) .4332(6) .3710(10) .069(3)
Cl(61) .1305(9) .4985(9) .207(2) .128(6)
Cl(71) .0430(10) .0860(10) .363(2) .171(8)
Cl(81) .1775(8) .0604(8) .3550(10) .115(5)
Cl(91) .0960(10) .2000(10) .466(2) .170(8)
Cl(101) .2178(9) .0204(9) -.042(2) .138(6)
Cl(111) .0857(9) .0678(9) -.194(2) .134(6)
Cl(121) .1730(10) .1470(10) -.232(2) .171(8)
Cl(012) .1560(10) .4560(10) -.129(2) .187(9)
Cl(22) .0441(5) .3997(5) -.2864(9) .051(3)
Cl(32) .1560(10) .3480(10) -.280(2) .175(8)
Cl(42) .1909(8) .4887(9) .2810(10) .121(6)
Cl(52) .1739(8) .4089(8) .4650(10) .115(5)
Cl(62) .0683(8) .4622(9) .2860(10) .123(6)
Cl(72) .0426(8) .0537(8) .2580(10) .110(5)
Cl(82) .1790(8) .0898(9) .4400(10) .119(5)
Cl(92) .0945(9) .1430(10) .465(2) .137(6)
Cl(102) .2250(10) .0590(10) -.094(2) .183(9)
Cl(112) .0950(10) .0320(10) -.080(2) .167(8)
Cl(122) .1430(10) .1060(10) -.244(2) .165(8)
C(31) -.0919(9) .2765(9) -.3330(10) .220(10)
C(32) -.1700(10) .2427(8) -.432(2) .35(2)
C(33) -.1647(7) .1853(7) -.4720(10) .143(7)
C(34) -.1141(8) .1370(10) -.4700(10) .230(10)
C(35) -.0512(7) .1435(9) -.4060(10) .190(10)
C(36) -.0530(10) .2170(10) -.3470(10) .260(10)
C(37) -.1954(9) .2999(8) -.4060(10) .220(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu(1) O(11) 2.020(5)
Cu(1) O(12) 1.930(6)
Cu(1) O(13) 2.248(6)
Cu(1) O(14) 1.905(5)
Cu(1) N(1) 2.016(5)
Cu(2) O(21) 1.934(6)
Cu(2) O(22) 2.017(6)
Cu(2) O(23) 1.902(6)
Cu(2) O(24) 2.217(6)
Cu(2) N(2) 2.007(6)
O(11) C(1) 1.242(9)
O(12) C(2) 1.270(10)
O(13) C(3) 1.230(10)
O(14) C(4) 1.259(9)
O(21) C(1) 1.260(10)
O(22) C(2) 1.220(10)
O(23) C(3) 1.277(9)
O(24) C(4) 1.230(10)
C(1) C(5) 1.540(10)
C(2) C(6) 1.530(10)
C(3) C(7) 1.540(10)
C(4) C(8) 1.560(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cu(2) Cu(1) O(11) 67.4(2)
Cu(2) Cu(1) O(12) 84.2(2)
Cu(2) Cu(1) O(13) 63.60(10)
Cu(2) Cu(1) O(14) 90.1(2)
Cu(2) Cu(1) N(1) 157.7(2)
O(11) Cu(1) O(12) 89.7(2)
O(11) Cu(1) O(13) 130.9(2)
O(11) Cu(1) O(14) 89.7(2)
O(11) Cu(1) N(1) 134.9(2)
O(12) Cu(1) O(13) 88.4(2)
O(12) Cu(1) O(14) 174.1(2)
O(12) Cu(1) N(1) 93.6(2)
O(13) Cu(1) O(14) 87.6(2)
O(13) Cu(1) N(1) 94.2(2)
O(14) Cu(1) N(1) 91.0(2)
Cu(1) Cu(2) O(21) 84.3(2)
Cu(1) Cu(2) O(22) 67.1(2)
Cu(1) Cu(2) O(23) 91.0(2)
Cu(1) Cu(2) O(24) 63.90(10)
Cu(1) Cu(2) N(2) 163.3(2)
O(21) Cu(2) O(22) 89.5(2)
O(21) Cu(2) O(23) 174.7(2)
O(21) Cu(2) O(24) 86.8(2)
O(21) Cu(2) N(2) 92.1(3)
O(22) Cu(2) O(23) 91.2(2)
O(22) Cu(2) O(24) 131.0(2)
O(22) Cu(2) N(2) 129.3(3)
O(23) Cu(2) O(24) 88.8(2)
O(23) Cu(2) N(2) 91.6(3)
O(24) CU(2) N(2) 99.7(3)
Cu(1) O(11) C(1) 139.6(6)
Cu(1) O(12) C(2) 119.2(5)
Cu(1) O(13) C(3) 139.7(5)
Cu(1) O(14) C(4) 116.6(5)
Cu(2) O(21) C(1) 119.3(5)
Cu(2) O(22) C(2) 140.6(6)
Cu(2) O(23) C(3) 117.0(5)
Cu(2) O(24) C(4) 139.2(5)
O(11) C(1) O(21) 129.3(8)
O(11) C(1) C(5) 116.7(8)
O(21) C(1) C(5) 114.0(7)
O(12) C(2) O(22) 128.7(8)
O(12) C(2) C(6) 115.6(7)
O(22) C(2) C(6) 115.7(8)
O(13) C(3) O(23) 128.6(8)
O(13) C(3) C(7) 117.1(7)
O(23) C(3) C(7) 114.0(8)
O(14) C(4) O(24) 130.2(7)
O(14) C(4) C(8) 114.4(7)
O(24) C(4) C(8) 115.3(6)