#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011060.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_2011060
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e240
_journal_page_last  e241
_publ_section_title
;
\m-Terephthalato-bis[bis(1,10-phenanthroline)copper(I)] diperchlorate
;
loop_
_publ_author_name
  'Sun, Daofeng'
  'Cao, Rong'
  'Liang, Yucang'
  'Hong, Maochun'
  'Su, Weiping'
  'Weng, Jiabao'
_chemical_formula_moiety  'C56 H36 Cu2 N8 O4 2+, 2Cl O4 1-'
_chemical_formula_sum  'C56 H36 Cl2 Cu2 N8 O12'
_chemical_formula_iupac  '[Cu2 (C8 H4 O4) (C12 H8 N2)4] (Cl O4)2'
_chemical_formula_weight  1210.91
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  21.0780(4)
_cell_length_b  15.0708(4)
_cell_length_c  15.9811(3)
_cell_angle_alpha  90.00
_cell_angle_beta  102.8230(10)
_cell_angle_gamma  90.00
_cell_volume  4949.98(19)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.625
_diffrn_ambient_temperature  293(2)
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cu  .680262(16)  .34580(2)  .65914(2)  .03530(13) Uani d . 1 . . Cu
  N1  .62443(12)  .47160(16)  .64272(16)  .0409(6) Uani d . 1 . . N
  N2  .58937(11)  .30010(16)  .65442(15)  .0378(5) Uani d . 1 . . N
  N3  .76488(11)  .39913(15)  .64647(14)  .0363(5) Uani d . 1 . . N
  N4  .67278(11)  .32028(15)  .53091(14)  .0327(5) Uani d . 1 . . N
  O5  .70553(11)  .34571(14)  .78450(13)  .0471(5) Uani d . 1 . . O
  O6  .71800(13)  .20095(17)  .77030(14)  .0649(7) Uani d . 1 . . O
  C1  .64252(17)  .5549(2)  .6379(2)  .0542(8) Uani d . 1 . . C
  H1A  .6865  .5670  .6437  .065 Uiso calc R 1 . . H
  C2  .5989(2)  .6254(2)  .6246(3)  .0688(11) Uani d . 1 . . C
  H2A  .6135  .6831  .6204  .083 Uiso calc R 1 . . H
  C3  .5347(2)  .6085(3)  .6179(3)  .0761(12) Uani d . 1 . . C
  H3A  .5050  .6550  .6100  .091 Uiso calc R 1 . . H
  C4  .51305(17)  .5207(2)  .6230(3)  .0609(9) Uani d . 1 . . C
  C5  .44648(19)  .4957(3)  .6153(3)  .0834(14) Uani d . 1 . . C
  H5A  .4148  .5397  .6076  .100 Uiso calc R 1 . . H
  C6  .42847(18)  .4103(3)  .6190(3)  .0781(12) Uani d . 1 . . C
  H6A  .3848  .3965  .6138  .094 Uiso calc R 1 . . H
  C7  .47558(16)  .3408(2)  .6306(2)  .0528(8) Uani d . 1 . . C
  C8  .46011(17)  .2507(3)  .6320(2)  .0618(9) Uani d . 1 . . C
  H8A  .4168  .2332  .6237  .074 Uiso calc R 1 . . H
  C9  .50778(18)  .1886(2)  .6454(2)  .0575(9) Uani d . 1 . . C
  H9A  .4974  .1286  .6466  .069 Uiso calc R 1 . . H
  C10  .57212(16)  .2152(2)  .6572(2)  .0480(8) Uani d . 1 . . C
  H10A  .6045  .1722  .6675  .058 Uiso calc R 1 . . H
  C11  .56036(14)  .4538(2)  .63503(19)  .0421(7) Uani d . 1 . . C
  C12  .54158(14)  .3629(2)  .64021(18)  .0397(7) Uani d . 1 . . C
  C13  .81211(15)  .4344(2)  .7061(2)  .0477(7) Uani d . 1 . . C
  H13A  .8089  .4321  .7631  .057 Uiso calc R 1 . . H
  C14  .86648(16)  .4750(2)  .6861(2)  .0578(9) Uani d . 1 . . C
  H14A  .8990  .4982  .7297  .069 Uiso calc R 1 . . H
  C15  .87192(15)  .4807(2)  .6033(2)  .0508(8) Uani d . 1 . . C
  H15A  .9077  .5085  .5898  .061 Uiso calc R 1 . . H
  C16  .82309(14)  .44438(18)  .5384(2)  .0396(7) Uani d . 1 . . C
  C17  .82428(16)  .4451(2)  .4490(2)  .0481(8) Uani d . 1 . . C
  H17A  .8585  .4728  .4314  .058 Uiso calc R 1 . . H
  C18  .77685(16)  .40634(19)  .3902(2)  .0449(7) Uani d . 1 . . C
  H18A  .7785  .4091  .3326  .054 Uiso calc R 1 . . H
  C19  .72389(14)  .36100(17)  .41421(18)  .0358(6) Uani d . 1 . . C
  C20  .67540(15)  .3138(2)  .35692(18)  .0422(7) Uani d . 1 . . C
  H20A  .6756  .3115  .2988  .051 Uiso calc R 1 . . H
  C21  .62802(15)  .2713(2)  .38759(19)  .0425(7) Uani d . 1 . . C
  H21A  .5960  .2393  .3504  .051 Uiso calc R 1 . . H
  C22  .62776(14)  .27613(19)  .47474(18)  .0382(6) Uani d . 1 . . C
  H22A  .5948  .2473  .4943  .046 Uiso calc R 1 . . H
  C23  .77063(13)  .40385(17)  .56310(17)  .0328(6) Uani d . 1 . . C
  C24  .72068(13)  .36150(17)  .50109(17)  .0319(6) Uani d . 1 . . C
  C25  .71892(14)  .2678(2)  .81511(18)  .0411(7) Uani d . 1 . . C
  C26  .73523(12)  .25939(18)  .91110(16)  .0330(6) Uani d . 1 . . C
  C27  .75253(15)  .33273(19)  .96350(18)  .0395(7) Uani d . 1 . . C
  H27A  .7541  .3886  .9393  .047 Uiso calc R 1 . . H
  C28  .73255(15)  .17707(19)  .94855(18)  .0403(7) Uani d . 1 . . C
  H28A  .7205  .1276  .9139  .048 Uiso calc R 1 . . H
  Cl 1.04567(5)  .37609(6)  .60455(6)  .0632(3) Uani d . 1 . . Cl
  O1 1.0955(2)  .3628(3)  .5613(4)  .159(2) Uani d . 1 . . O
  O2  .9880(2)  .3467(3)  .5537(3)  .1428(18) Uani d . 1 . . O
  O3 1.04204(14)  .46793(18)  .62343(19)  .0790(8) Uani d . 1 . . O
  O4 1.0575(4)  .3264(3)  .6798(3)  .182(3) Uani d . 1 . . O
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
  Cu  .0362(2)  .0416(2)  .0295(2)  .00264(15)  .01031(14)  .00448(14)
  N1  .0416(14)  .0376(14)  .0439(14)  .0036(11)  .0107(11)  .0025(11)
  N2  .0426(14)  .0393(14)  .0347(13)  .0010(11)  .0155(10)  .0023(10)
  N3  .0353(12)  .0388(13)  .0340(12)  .0037(10)  .0060(10)  .0010(10)
  N4  .0328(12)  .0335(12)  .0327(12)  .0028(10)  .0088(10)  .0045(10)
  O5  .0558(13)  .0553(14)  .0296(10)  -.0005(10)  .0082(9)  .0069(10)
  O6  .0955(19)  .0639(16)  .0333(12)  .0197(14)  .0099(12)  -.0105(11)
  C1  .0501(19)  .0449(19)  .067(2)  -.0017(15)  .0111(16)  .0013(16)
  C2  .068(3)  .0396(19)  .096(3)  .0060(17)  .012(2)  .0037(19)
  C3  .065(3)  .049(2)  .110(4)  .0220(19)  .010(2)  .003(2)
  C4  .049(2)  .054(2)  .078(3)  .0137(16)  .0119(18)  .0001(18)
  C5  .046(2)  .071(3)  .133(4)  .021(2)  .019(2)  .006(3)
  C6  .0370(19)  .084(3)  .115(4)  .0066(19)  .020(2)  .003(3)
  C7  .0401(17)  .061(2)  .059(2)  -.0029(15)  .0144(15)  .0007(16)
  C8  .047(2)  .070(2)  .070(2)  -.0162(18)  .0156(17)  -.0031(19)
  C9  .063(2)  .051(2)  .061(2)  -.0156(18)  .0196(18)  -.0025(17)
  C10  .0547(19)  .0441(18)  .0495(19)  -.0013(15)  .0212(15)  .0009(14)
  C11  .0397(16)  .0447(17)  .0425(16)  .0091(13)  .0102(13)  .0042(13)
  C12  .0368(15)  .0480(18)  .0356(15)  .0018(13)  .0111(12)  .0004(13)
  C13  .0461(17)  .0527(19)  .0402(17)  .0009(15)  .0007(14)  -.0006(14)
  C14  .0483(19)  .057(2)  .060(2)  -.0099(16)  -.0064(16)  -.0031(17)
  C15  .0400(17)  .0457(19)  .066(2)  -.0077(14)  .0099(15)  .0000(16)
  C16  .0416(16)  .0289(14)  .0511(18)  .0015(12)  .0164(13)  .0024(13)
  C17  .0566(19)  .0367(16)  .060(2)  -.0052(14)  .0335(17)  -.0004(15)
  C18  .063(2)  .0372(16)  .0434(17)  .0023(14)  .0300(15)  .0005(14)
  C19  .0480(16)  .0261(14)  .0367(15)  .0070(12)  .0170(13)  .0023(11)
  C20  .0588(19)  .0386(16)  .0303(15)  .0106(14)  .0120(13)  .0007(13)
  C21  .0438(16)  .0406(17)  .0408(16)  .0056(13)  .0042(13)  -.0056(13)
  C22  .0375(15)  .0355(15)  .0420(16)  .0022(12)  .0097(13)  -.0005(12)
  C23  .0370(14)  .0278(14)  .0352(15)  .0059(11)  .0111(11)  .0018(11)
  C24  .0356(14)  .0276(14)  .0340(14)  .0065(11)  .0108(11)  .0027(11)
  C25  .0401(16)  .0528(19)  .0315(15)  .0059(13)  .0104(12)  .0016(14)
  C26  .0327(14)  .0398(16)  .0271(13)  .0004(11)  .0078(11)  -.0001(12)
  C27  .0512(17)  .0339(15)  .0340(15)  -.0037(13)  .0105(13)  .0050(12)
  C28  .0506(17)  .0369(16)  .0333(15)  -.0039(13)  .0086(13)  -.0059(12)
  Cl  .0626(6)  .0543(5)  .0737(6)  -.0197(4)  .0173(5)  -.0134(4)
  O1  .114(3)  .108(3)  .296(7)  -.032(2)  .132(4)  -.058(3)
  O2  .096(3)  .173(4)  .157(4)  -.074(3)  .023(3)  -.075(3)
  O3  .091(2)  .0528(16)  .088(2)  -.0011(14)  .0086(16)  -.0060(14)
  O4  .366(8)  .067(2)  .098(3)  -.004(4)  .017(4)  .010(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cu O5 . 1.955(2) ?
  Cu O6 . 2.815(2) ?
  Cu N3 . 2.007(2) ?
  Cu N2 . 2.022(2) ?
  Cu N4 . 2.056(2) ?
  Cu N1 . 2.216(2) ?
  N1 C1 . 1.319(4) ?
  N1 C11 . 1.356(4) ?
  N2 C10 . 1.334(4) ?
  N2 C12 . 1.364(4) ?
  N3 C13 . 1.327(4) ?
  N3 C23 . 1.366(3) ?
  N4 C22 . 1.331(4) ?
  N4 C24 . 1.359(3) ?
  O5 C25 . 1.280(4) ?
  O6 C25 . 1.233(4) ?
  C1 C2 . 1.390(5) ?
  C2 C3 . 1.358(6) ?
  C3 C4 . 1.408(5) ?
  C4 C11 . 1.402(4) ?
  C4 C5 . 1.432(5) ?
  C5 C6 . 1.346(6) ?
  C6 C7 . 1.427(5) ?
  C7 C8 . 1.399(5) ?
  C7 C12 . 1.405(4) ?
  C8 C9 . 1.355(5) ?
  C9 C10 . 1.386(5) ?
  C11 C12 . 1.433(4) ?
  C13 C14 . 1.397(5) ?
  C14 C15 . 1.356(5) ?
  C15 C16 . 1.401(4) ?
  C16 C23 . 1.395(4) ?
  C16 C17 . 1.434(4) ?
  C17 C18 . 1.344(5) ?
  C18 C19 . 1.432(4) ?
  C19 C24 . 1.405(4) ?
  C19 C20 . 1.405(4) ?
  C20 C21 . 1.366(4) ?
  C21 C22 . 1.396(4) ?
  C23 C24 . 1.427(4) ?
  C25 C26 . 1.501(4) ?
  C26 C28 . 1.384(4) ?
  C26 C27 . 1.386(4) ?
  C27 C28 7_657 1.378(4) ?
  C28 C27 7_657 1.378(4) ?
  Cl O2 . 1.376(4) ?
  Cl O4 . 1.391(4) ?
  Cl O1 . 1.394(4) ?
  Cl O3 . 1.422(3) ?