#------------------------------------------------------------------------------
#$Date: 2008-03-28 12:49:44 +0000 (Fri, 28 Mar 2008) $
#$Revision: 316 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200011.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_2200011
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2005
_journal_volume  61
_journal_page_first  m2259
_journal_page_last  m2261
_journal_coeditor_code  BD6010
_publ_section_title
;
Triaqua(2,2'-bipyridine)copper(II) 7-oxadibenzofluorene-3,11-disulfonate
dihydrate
;
loop_
_publ_author_name
  'Guo, Li-Rong'
  'Jiang, Long'
  'Tan, Min-Yu'
_chemical_formula_moiety  'C10 H14 Cu N2 O3 2+, C20 H10 O7 S2 2-, 2H2 O'
_chemical_formula_sum  'C30 H28 Cu N2 O12 S2'
_chemical_formula_iupac  '[Cu (C10 H8 N2) (H2 O)3] (C20 H10 O7 S2), 2H2 O'
_chemical_formula_weight  736.20
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  9.1978(11)
_cell_length_b  22.423(3)
_cell_length_c  14.8597(18)
_cell_angle_alpha  90.00
_cell_angle_beta  103.287(2)
_cell_angle_gamma  90.00
_cell_volume  2982.7(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.639
_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
  Cu1 0.33247(5) 0.65619(2) 0.44944(3) 0.04285(16) Uani d . 1 . . Cu
  N1 0.1891(3) 0.71445(13) 0.37805(19) 0.0396(7) Uani d . 1 . . N
  N2 0.3658(3) 0.63987(15) 0.3234(2) 0.0470(8) Uani d . 1 . . N
  C26 0.3006(4) 0.67969(17) 0.2587(3) 0.0429(9) Uani d . 1 . . C
  C25 0.1943(4) 0.72005(16) 0.2883(2) 0.0389(8) Uani d . 1 . . C
  C23 0.0010(5) 0.79219(19) 0.2639(3) 0.0566(11) Uani d . 1 . . C
  H23 -0.0631 0.8184 0.2254 0.068 Uiso calc R 1 . . H
  C24 0.1024(5) 0.75915(18) 0.2301(3) 0.0511(10) Uani d . 1 . . C
  H24 0.1088 0.7631 0.1689 0.061 Uiso calc R 1 . . H
  C22 -0.0052(5) 0.78641(18) 0.3538(3) 0.0536(10) Uani d . 1 . . C
  H22 -0.0737 0.8083 0.3774 0.064 Uiso calc R 1 . . H
  C29 0.4825(5) 0.5953(2) 0.2127(4) 0.0678(13) Uani d . 1 . . C
  H29 0.5421 0.5651 0.1976 0.081 Uiso calc R 1 . . H
  C30 0.4548(4) 0.5978(2) 0.3002(3) 0.0576(11) Uani d . 1 . . C
  H30 0.4988 0.5697 0.3440 0.069 Uiso calc R 1 . . H
  C27 0.3299(5) 0.6800(2) 0.1718(3) 0.0567(11) Uani d . 1 . . C
  H27 0.2875 0.7089 0.1288 0.068 Uiso calc R 1 . . H
  C21 0.0912(4) 0.74772(17) 0.4093(3) 0.0478(9) Uani d . 1 . . C
  H21 0.0880 0.7446 0.4713 0.057 Uiso calc R 1 . . H
  C28 0.4227(5) 0.6370(3) 0.1491(3) 0.0664(13) Uani d . 1 . . C
  H28 0.4439 0.6368 0.0908 0.080 Uiso calc R 1 . . H
  S2 -0.13675(10) 0.61895(5) 0.53151(6) 0.0471(3) Uani d . 1 . . S
  C18 -0.0942(4) 0.61036(16) 0.4216(2) 0.0361(8) Uani d . 1 . . C
  C15 -0.1377(4) 0.63511(15) 0.2597(2) 0.0367(8) Uani d . 1 . . C
  O4 -0.0118(3) 0.62237(12) 0.01417(16) 0.0481(7) Uani d . 1 . . O
  C19 0.0172(4) 0.56984(16) 0.4127(2) 0.0397(8) Uani d . 1 . . C
  H19 0.0690 0.5488 0.4640 0.048 Uiso calc R 1 . . H
  C16 -0.0279(3) 0.59158(15) 0.2493(2) 0.0331(7) Uani d . 1 . . C
  C20 0.0495(4) 0.56133(15) 0.3294(2) 0.0360(8) Uani d . 1 . . C
  H20 0.1250 0.5348 0.3246 0.043 Uiso calc R 1 . . H
  O5 -0.2430(3) 0.57204(15) 0.53705(19) 0.0639(8) Uani d . 1 . . O
  C4 0.1869(4) 0.49652(15) 0.1354(2) 0.0364(8) Uani d . 1 A . C
  C11 0.0023(4) 0.58592(15) 0.1594(2) 0.0345(8) Uani d . 1 . . C
  C9 0.0881(4) 0.57583(17) 0.0293(2) 0.0421(9) Uani d . 1 . . C
  C10 0.0980(4) 0.54914(15) 0.1154(2) 0.0352(8) Uani d . 1 . . C
  C17 -0.1689(4) 0.64228(16) 0.3476(2) 0.0388(8) Uani d . 1 . . C
  H17 -0.2418 0.6693 0.3551 0.047 Uiso calc R 1 . . H
  C3 0.2746(4) 0.48026(17) 0.0706(2) 0.0405(8) Uani d . 1 . . C
  C14 -0.2085(4) 0.67216(17) 0.1849(3) 0.0445(9) Uani d . 1 . . C
  H14 -0.2819 0.6988 0.1930 0.053 Uiso calc R 1 . . H
  C1 0.3729(4) 0.39481(17) 0.1651(3) 0.0425(9) Uani d . 1 . . C
  C13 -0.1707(4) 0.66937(17) 0.1015(3) 0.0472(9) Uani d . 1 . . C
  H13 -0.2139 0.6945 0.0528 0.057 Uiso calc R 1 . . H
  C12 -0.0636(4) 0.62676(16) 0.0928(2) 0.0401(8) Uani d . 1 . . C
  O6 0.0044(3) 0.60993(16) 0.59806(18) 0.0656(9) Uani d . 1 . . O
  C8 0.1690(5) 0.55978(19) -0.0343(3) 0.0499(10) Uani d . 1 . . C
  H8 0.1589 0.5801 -0.0900 0.060 Uiso calc R 1 . . H
  C5 0.1909(4) 0.45771(16) 0.2103(2) 0.0396(8) Uani d . 1 . . C
  H5 0.1293 0.4655 0.2506 0.048 Uiso calc R 1 A . H
  O7 -0.1957(4) 0.67785(15) 0.5357(2) 0.0703(9) Uani d . 1 . . O
  C6 0.2823(4) 0.40884(17) 0.2259(3) 0.0453(9) Uani d . 1 A . C
  H6 0.2842 0.3848 0.2772 0.054 Uiso calc R 1 . . H
  C2 0.3671(4) 0.42940(18) 0.0894(3) 0.0467(9) Uani d . 1 A . C
  H2 0.4259 0.4193 0.0485 0.056 Uiso calc R 1 . . H
  C7 0.2638(4) 0.51305(19) -0.0120(3) 0.0498(10) Uani d . 1 . . C
  H7 0.3235 0.5022 -0.0521 0.060 Uiso calc R 1 . . H
  O8 0.5079(3) 0.72212(14) 0.5012(2) 0.0654(8) Uani d . 1 . . O
  H8A 0.5966 0.7079 0.5105 0.098 Uiso d R 1 . . H
  H8B 0.4891 0.7411 0.4499 0.098 Uiso d R 1 . . H
  O9 0.2552(3) 0.66691(12) 0.56337(17) 0.0500(7) Uani d . 1 . . O
  H9A 0.3210 0.6702 0.6142 0.075 Uiso d R 1 . . H
  H9B 0.1821 0.6462 0.5730 0.075 Uiso d R 1 . . H
  O10 0.4520(3) 0.58769(13) 0.5054(2) 0.0646(8) Uani d . 1 . . O
  H10A 0.4261 0.5739 0.5534 0.097 Uiso d R 1 . . H
  H10B 0.5482 0.5885 0.5176 0.097 Uiso d R 1 . . H
  O11 0.2163(5) 0.5557(2) 0.7443(3) 0.1074(14) Uani d . 1 . . O
  H11A 0.2721 0.5865 0.7640 0.161 Uiso d R 1 . . H
  H11B 0.1346 0.5700 0.7092 0.161 Uiso d R 1 . . H
  O12 0.3383(4) 0.51652(15) 0.6062(3) 0.0890(11) Uani d . 1 . . O
  H12B 0.3112 0.5240 0.6566 0.133 Uiso d R 1 . . H
  H12A 0.2809 0.4899 0.5755 0.133 Uiso d R 1 . . H
  S1 0.48876(12) 0.33112(5) 0.18654(8) 0.0581(3) Uani d PD 0.384(13) A 1 S
  O3 0.5431(11) 0.3231(4) 0.0999(5) 0.052(3) Uani d PD 0.384(13) A 1 O
  O2 0.6050(10) 0.3477(4) 0.2620(6) 0.060(3) Uani d PD 0.384(13) A 1 O
  O1 0.3960(11) 0.2818(4) 0.1994(9) 0.074(4) Uani d PD 0.384(13) A 1 O
  S1' 0.48876(12) 0.33112(5) 0.18654(8) 0.0581(3) Uani d PD 0.616(13) A 2 S
  O2' 0.5236(10) 0.3225(4) 0.2871(4) 0.086(3) Uani d PD 0.616(13) A 2 O
  O1' 0.4052(8) 0.2825(3) 0.1424(6) 0.090(3) Uani d PD 0.616(13) A 2 O
  O3' 0.6188(8) 0.3455(4) 0.1559(7) 0.105(4) Uani d PD 0.616(13) A 2 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
  Cu1 0.0370(3) 0.0463(3) 0.0452(3) 0.0016(2) 0.00914(19) 0.0049(2)
  N1 0.0391(16) 0.0387(17) 0.0389(16) -0.0039(14) 0.0049(13) -0.0016(13)
  N2 0.0350(17) 0.0484(19) 0.059(2) -0.0064(15) 0.0136(15) -0.0060(16)
  C26 0.039(2) 0.044(2) 0.046(2) -0.0145(17) 0.0100(17) -0.0033(17)
  C25 0.0377(19) 0.038(2) 0.0418(19) -0.0124(16) 0.0107(16) -0.0042(16)
  C23 0.061(3) 0.048(2) 0.054(2) 0.009(2) 0.000(2) 0.009(2)
  C24 0.059(3) 0.051(2) 0.040(2) -0.008(2) 0.0064(19) 0.0099(18)
  C22 0.056(3) 0.045(2) 0.056(2) 0.009(2) 0.004(2) -0.0076(19)
  C29 0.045(3) 0.079(3) 0.086(3) -0.011(2) 0.028(2) -0.032(3)
  C30 0.042(2) 0.060(3) 0.073(3) 0.000(2) 0.018(2) -0.010(2)
  C27 0.053(3) 0.067(3) 0.052(2) -0.015(2) 0.015(2) -0.006(2)
  C21 0.054(2) 0.049(2) 0.0379(19) 0.003(2) 0.0056(17) -0.0055(17)
  C28 0.050(3) 0.093(4) 0.060(3) -0.020(3) 0.021(2) -0.022(3)
  S2 0.0368(5) 0.0639(7) 0.0426(5) 0.0008(5) 0.0129(4) -0.0107(5)
  C18 0.0303(18) 0.039(2) 0.0406(18) -0.0026(15) 0.0122(15) -0.0060(15)
  C15 0.0296(18) 0.0329(18) 0.046(2) -0.0025(15) 0.0056(15) -0.0011(15)
  O4 0.0572(16) 0.0476(16) 0.0392(14) 0.0083(13) 0.0106(12) 0.0093(12)
  C19 0.037(2) 0.040(2) 0.0411(19) -0.0003(16) 0.0083(16) -0.0001(16)
  C16 0.0270(17) 0.0339(19) 0.0381(18) -0.0028(14) 0.0071(14) -0.0024(14)
  C20 0.0345(18) 0.0335(19) 0.0421(19) 0.0031(15) 0.0128(15) -0.0010(15)
  O5 0.0555(18) 0.082(2) 0.0610(17) -0.0149(16) 0.0279(15) -0.0021(16)
  C4 0.0319(18) 0.0363(19) 0.0408(18) -0.0042(15) 0.0075(15) -0.0048(15)
  C11 0.0296(17) 0.0332(19) 0.0402(18) -0.0036(15) 0.0072(14) -0.0018(15)
  C9 0.044(2) 0.046(2) 0.0364(19) -0.0009(18) 0.0085(16) 0.0018(16)
  C10 0.0345(18) 0.0346(19) 0.0368(18) -0.0061(15) 0.0093(14) -0.0019(15)
  C17 0.0258(17) 0.041(2) 0.050(2) 0.0026(15) 0.0089(16) -0.0079(16)
  C3 0.0352(19) 0.046(2) 0.0416(19) -0.0007(17) 0.0122(15) -0.0066(16)
  C14 0.036(2) 0.037(2) 0.058(2) 0.0051(16) 0.0069(17) -0.0008(17)
  C1 0.0340(19) 0.041(2) 0.050(2) 0.0019(16) 0.0047(16) -0.0091(17)
  C13 0.046(2) 0.043(2) 0.048(2) 0.0061(18) 0.0009(17) 0.0067(17)
  C12 0.042(2) 0.038(2) 0.0392(19) -0.0007(17) 0.0088(16) 0.0027(16)
  O6 0.0420(16) 0.109(3) 0.0456(15) 0.0037(16) 0.0093(13) -0.0109(16)
  C8 0.058(3) 0.058(3) 0.0374(19) -0.001(2) 0.0183(18) 0.0060(18)
  C5 0.042(2) 0.035(2) 0.0446(19) -0.0001(16) 0.0162(16) -0.0039(16)
  O7 0.078(2) 0.072(2) 0.0631(18) 0.0227(18) 0.0206(16) -0.0153(16)
  C6 0.048(2) 0.040(2) 0.047(2) 0.0012(18) 0.0085(17) -0.0002(17)
  C2 0.037(2) 0.055(2) 0.050(2) 0.0028(18) 0.0147(17) -0.0156(19)
  C7 0.053(2) 0.061(3) 0.042(2) -0.003(2) 0.0226(18) -0.0062(19)
  O8 0.0518(17) 0.070(2) 0.0676(18) -0.0137(15) -0.0007(14) 0.0132(16)
  O9 0.0419(15) 0.0668(19) 0.0405(14) 0.0011(13) 0.0077(11) 0.0054(12)
  O10 0.0470(17) 0.067(2) 0.083(2) 0.0149(15) 0.0211(15) 0.0262(16)
  O11 0.099(3) 0.138(4) 0.084(3) -0.018(3) 0.020(2) 0.015(3)
  O12 0.086(3) 0.062(2) 0.124(3) -0.0077(19) 0.034(2) 0.018(2)
  S1 0.0494(6) 0.0565(7) 0.0637(7) 0.0180(5) 0.0030(5) -0.0080(5)
  O3 0.042(6) 0.054(5) 0.060(5) 0.016(4) 0.009(4) -0.016(4)
  O2 0.045(5) 0.068(6) 0.059(5) 0.006(4) -0.006(4) -0.001(4)
  O1 0.074(6) 0.035(5) 0.118(10) -0.003(4) 0.030(7) 0.007(6)
  S1' 0.0494(6) 0.0565(7) 0.0637(7) 0.0180(5) 0.0030(5) -0.0080(5)
  O2' 0.081(6) 0.091(5) 0.072(4) 0.038(5) -0.011(3) -0.003(3)
  O1' 0.091(5) 0.066(4) 0.097(6) 0.017(4) -0.013(5) -0.040(4)
  O3' 0.053(4) 0.106(6) 0.163(10) 0.025(4) 0.036(6) 0.035(6)
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
  Cu1 N1 . 1.982(3) yes
  Cu1 N2 . 2.000(3) yes
  Cu1 O8 . 2.194(3) yes
  Cu1 O9 . 1.996(3) yes
  Cu1 O10 . 1.959(3) yes
  N1 C21 . 1.333(5) ?
  N1 C25 . 1.351(4) ?
  N2 C30 . 1.345(5) ?
  N2 C26 . 1.348(5) ?
  C26 C27 . 1.379(5) ?
  C26 C25 . 1.472(5) ?
  C25 C24 . 1.377(5) ?
  C23 C22 . 1.356(6) ?
  C23 C24 . 1.373(6) ?
  C23 H23 . 0.9300 ?
  C24 H24 . 0.9300 ?
  C22 C21 . 1.372(5) ?
  C22 H22 . 0.9300 ?
  C29 C28 . 1.354(7) ?
  C29 C30 . 1.382(6) ?
  C29 H29 . 0.9300 ?
  C30 H30 . 0.9300 ?
  C27 C28 . 1.379(6) ?
  C27 H27 . 0.9300 ?
  C21 H21 . 0.9300 ?
  C28 H28 . 0.9300 ?
  S2 O7 . 1.434(3) ?
  S2 O5 . 1.451(3) ?
  S2 O6 . 1.454(3) ?
  S2 C18 . 1.775(3) ?
  C18 C17 . 1.359(5) ?
  C18 C19 . 1.399(5) ?
  C15 C17 . 1.410(5) ?
  C15 C14 . 1.419(5) ?
  C15 C16 . 1.438(5) ?
  O4 C12 . 1.363(4) ?
  O4 C9 . 1.374(4) ?
  C19 C20 . 1.352(5) ?
  C19 H19 . 0.9300 ?
  C16 C20 . 1.412(4) ?
  C16 C11 . 1.432(4) ?
  C20 H20 . 0.9300 ?
  C4 C5 . 1.407(5) ?
  C4 C10 . 1.427(5) ?
  C4 C3 . 1.437(5) ?
  C11 C12 . 1.381(5) ?
  C11 C10 . 1.465(5) ?
  C9 C8 . 1.379(5) ?
  C9 C10 . 1.395(5) ?
  C17 H17 . 0.9300 ?
  C3 C2 . 1.412(5) ?
  C3 C7 . 1.415(5) ?
  C14 C13 . 1.364(5) ?
  C14 H14 . 0.9300 ?
  C1 C2 . 1.358(5) ?
  C1 C6 . 1.399(5) ?
  C1 S1 . 1.766(4) ?
  C13 C12 . 1.400(5) ?
  C13 H13 . 0.9300 ?
  C8 C7 . 1.355(6) ?
  C8 H8 . 0.9300 ?
  C5 C6 . 1.368(5) ?
  C5 H5 . 0.9300 ?
  C6 H6 . 0.9300 ?
  C2 H2 . 0.9300 ?
  C7 H7 . 0.9300 ?
  O8 H8A . 0.8565 ?
  O8 H8B . 0.8546 ?
  O9 H9A . 0.8556 ?
  O9 H9B . 0.8556 ?
  O10 H10A . 0.8588 ?
  O10 H10B . 0.8614 ?
  O11 H11A . 0.8697 ?
  O11 H11B . 0.8715 ?
  O12 H12B . 0.8590 ?
  O12 H12A . 0.8555 ?
  S1 O2 . 1.409(7) ?
  S1 O1 . 1.437(7) ?
  S1 O3 . 1.495(6) ?