#------------------------------------------------------------------------------
#$Date: 2008-04-05 09:13:02 +0100 (Sat, 05 Apr 2008) $
#$Revision: 340 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100773.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_2100773
loop_
_publ_author_name
'Kawata, T.'
'Uekusa, H.'
'Ohba, S.'
'Furukawa, T.'
'Tokii, T.'
'Muto, Y.'
'Kato, M.'
_publ_section_title
;
 Magneto-structural correlation in dimeric copper(II) benzoates
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              253
_journal_page_last               261
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         '4(C7 H5 O2),Cu2,2(C10 H9 N1)'
_chemical_formula_sum            'C48 H38 Cu2 N2 O4'
_chemical_formula_weight         897.9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_cell_angle_beta                 97.76(2)
_cell_formula_units_Z            4
_cell_length_a                   18.029(3)
_cell_length_b                   20.427(2)
_cell_length_c                   11.673(3)
_cell_volume                     4260.0(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.054
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_density_meas      1.41(2)
_exptl_crystal_F_000             1848
_[local]_cod_data_source_file    as0548.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu(1) .70985(5) .15298(4) -.08067(8)
Cu(2) .80696(5) .09213(4) .07952(8)
O(11) .6386(3) .1149(2) .0122(4)
O(12) .7171(2) .0562(2) .1354(4)
O(21) .7257(3) .2264(2) .0344(4)
O(22) .7984(3) .1713(2) .1708(4)
O(31) .7952(2) .1842(2) -.1513(4)
O(32) .8766(2) .1378(2) -.0135(4)
O(41) .7179(2) .0676(2) -.1599(4)
O(42) .8026(3) .0190(2) -.0308(4)
N(1) .6139(3) .2021(3) -.1868(5)
N(2) .9043(3) .0511(3) .1963(5)
C(11) .6526(4) .0748(3) .0928(6)
C(12) .5866(4) .0448(3) .1382(7)
C(13) .5164(4) .0667(4) .1018(7)
C(14) .4553(5) .0385(4) .1418(9)
C(15) .4645(5) -.0113(5) .2197(9)
C(16) .5338(5) -.0350(5) .2540(9)
C(17) .5974(5) -.0061(4) .2168(8)
C(21) .7610(4) .2210(3) .1331(6)
C(22) .7598(4) .2776(3) .2151(7)
C(23) .7287(5) .3373(4) .1720(8)
C(24) .7300(6) .3905(4) .2464(8)
C(25) .7564(6) .3838(4) .3573(9)
C(26) .7865(6) .3250(5) .4031(8)
C(27) .7867(5) .2711(4) .3302(7)
C(31) .8612(4) .1699(3) -.1034(6)
C(32) .9244(4) .1958(3) -.1638(7)
C(33) .9967(4) .1762(4) -.1232(8)
C(34) 1.0555(4) .1999(5) -.1777(9)
C(35) 1.0421(5) .2423(5) -.2656(9)
C(36) .9706(5) .2638(5) -.3056(9)
C(37) .9115(5) .2395(4) -.2537(8)
C(41) .7598(4) .0202(3) -.1231(6)
C(42) .7562(4) -.0388(3) -.2001(7)
C(43) .7203(5) -.0369(4) -.3083(8)
C(44) .7164(6) -.0920(5) -.3832(8)
C(45) .7505(6) -.1485(4) -.3343(10)
C(46) .7861(6) -.1522(4) -.2280(9)
C(47) .7912(5) -.0963(4) -.1535(8)
C(51) .5729(4) .2367(4) -.1206(8)
C(52) .5000(5) .2597(4) -.1665(10)
C(53) .4705(5) .2430(5) -.2725(10)
C(54) .5102(5) .2065(4) -.3431(8)
C(55) .4795(6) .1866(6) -.4506(9)
C(56) .5230(8) .1537(6) -.5181(9)
C(57) .6022(8) .1350(6) -.4782(9)
C(58) .6273(5) .1533(5) -.3701(8)
C(59) .5835(4) .1875(3) -.2976(7)
C(60) .6445(15) .0986(9) -.5624(11)
C(61) .9573(4) .0296(5) .1389(7)
C(62) 1.0318(5) .0231(5) .1898(8)
C(63) 1.0514(4) .0423(4) .2998(7)
C(64) .9976(5) .0643(4) .3652(7)
C(65) 1.0197(6) .0825(4) .4862(9)
C(66) .9609(6) .0999(4) .5409(7)
C(67) .8843(5) .1016(4) .4872(8)
C(68) .8647(4) .0841(4) .3746(7)
C(69) .9212(4) .0663(4) .3100(6)
C(70) .8257(8) .1230(9) .5633(11)
H(C13) .500 .100 .040
H(C14) .397 .057 .112
H(C15) .410 -.026 .264
H(C16) .540 -.080 .310
H(C17) .655 -.023 .251
H(C23) .720 .340 .080
H(C24) .708 .439 .215
H(C25) .755 .426 .418
H(C26) .811 .322 .497
H(C27) .809 .222 .365
H(C33) 1.000 .140 -.060
H(C34) 1.114 .183 -.150
H(C35) 1.090 .262 -.306
H(C36) .960 .302 -.384
H(C37) .860 .260 -.280
H(C43) .694 .010 -.343
H(C44) .686 -.091 -.474
H(C45) .749 -.194 -.387
H(C46) .813 -.199 -.196
H(C47) .814 -.094 -.058
H(C51) .598 .247 -.028
H(C52) .469 .292 -.110
H(C53) .412 .260 -.306
H(C55) .418 .198 -.485
H(C56) .496 .142 -.608
H(C58) .687 .140 -.334
H(C60)1 .610 .089 -.644
H(C60)2 .694 .125 -.577
H(C60)3 .664 .050 -.524
H(C61) .941 .015 .046
H(C62) 1.076 .005 .137
H(C63) 1.111 .041 .339
H(C65) 1.081 .082 .535
H(C66) .972 .115 .633
H(C68) .806 .081 .334
H(C70)1 .849 .137 .655
H(C70)2 .792 .169 .530
H(C70)3 .780 .086 .573
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu(1) Cu(2) 2.6880(10)
Cu(1) O(11) 1.951(5)
Cu(1) O(21) 2.008(4)
Cu(1) O(31) 1.949(4)
Cu(1) O(41) 1.989(4)
Cu(1) N(1) 1.226(5)
Cu(2) O(12) 1.968(4)
Cu(2) O(22) 1.954(4)
Cu(2) O(32) 1.998(4)
Cu(2) O(42) 1.967(4)
Cu(2) N(2) 2.235(5)
O(11) C(11) 1.247(8)
O(12) C(11) 1.260(8)
O(21) C(21) 1.244(8)
O(22) C(21) 1.264(8)
O(31) C(31) 1.278(8)
O(32) C(31) 1.237(8)
O(41) C(41) 1.267(7)
O(42) C(41) 1.238(8)
N(1) C(51) 1.341(11)
N(1) C(59) 1.368(9)
N(2) C(61) 1.314(10)
N(2) C(69) 1.357(9)
C(11) C(12) 1.498(11)
C(21) C(22) 1.503(10)
C(31) C(32) 1.514(11)
C(41) C(42) 1.500(9)