#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012806.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_2012806
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m374
_journal_page_last  m376
_publ_section_title
;
Chlorobis(thiourea-\kS)copper(I) bis(4,5-diazafluoren-9-one) monohydrate
;
loop_
_publ_author_name
  'Wu, Zhiyong'
  'Xu, Duanjun'
  'Wu, Jingyun'
  'Chiang, Michael Y.'
_chemical_formula_moiety  'C2 H8 Cl Cu N4 S2, 2C11 H6 N2 O, H2 O'
_chemical_formula_sum  'C24 H22 Cl Cu N8 O3 S2'
_chemical_formula_iupac  '[Cu Cl (C H4 N2 S)2], 2C11 H6 N2 O, H2 O'
_chemical_formula_weight  633.64
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.3016(9)
_cell_length_b  11.8473(18)
_cell_length_c  14.3024(9)
_cell_angle_alpha  93.896(8)
_cell_angle_beta  99.206(7)
_cell_angle_gamma  100.562(10)
_cell_volume  1358.1(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.549
_diffrn_ambient_temperature  298(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 0.80725(6) 0.64355(4) 0.73924(3) 0.05318(16) Uani d . 1 . . Cu
  Cl 0.71265(16) 0.80875(9) 0.74969(8) 0.0766(4) Uani d . 1 . . Cl
  S1 0.81548(14) 0.52762(8) 0.85440(6) 0.0580(3) Uani d . 1 . . S
  S2 0.91653(15) 0.58813(8) 0.61706(7) 0.0638(3) Uani d . 1 . . S
  O1 0.4098(4) 0.8012(3) 1.41964(19) 0.0775(9) Uani d . 1 . . O
  O2 0.8428(4) 1.0801(2) 0.09320(17) 0.0645(7) Uani d . 1 . . O
  O3 0.8123(5) 0.3155(3) 1.0905(3) 0.1016(12) Uani d . 1 . . O
  N1 0.7090(4) 0.5148(3) 1.0171(2) 0.0632(9) Uani d . 1 . . N
  H1 0.6616 0.5372 1.0622 0.076 Uiso calc R 1 . . H
  H2 0.7488 0.4528 1.0197 0.076 Uiso calc R 1 . . H
  N2 0.6598(4) 0.6695(2) 0.9410(2) 0.0536(8) Uani d . 1 . . N
  H3 0.6126 0.6910 0.9866 0.064 Uiso calc R 1 . . H
  H4 0.6668 0.7098 0.8936 0.064 Uiso calc R 1 . . H
  N3 0.9863(4) 0.6710(3) 0.4602(2) 0.0585(8) Uani d . 1 . . N
  H5 0.9877 0.7199 0.4184 0.070 Uiso calc R 1 . . H
  H6 1.0306 0.6115 0.4530 0.070 Uiso calc R 1 . . H
  N4 0.8496(4) 0.7787(2) 0.5446(2) 0.0530(7) Uani d . 1 . . N
  H7 0.8518 0.8270 0.5023 0.064 Uiso calc R 1 . . H
  H8 0.8035 0.7904 0.5932 0.064 Uiso calc R 1 . . H
  N5 0.6202(4) 0.5686(2) 1.2035(2) 0.0522(7) Uani d . 1 . . N
  N6 0.5164(4) 0.7722(2) 1.10323(19) 0.0489(7) Uani d . 1 . . N
  N7 0.9693(4) 0.7860(2) 0.2849(2) 0.0487(7) Uani d . 1 . . N
  N8 0.8257(4) 0.9575(2) 0.40162(18) 0.0467(7) Uani d . 1 . . N
  C1 0.7209(4) 0.5755(3) 0.9439(2) 0.0463(8) Uani d . 1 . . C
  C2 0.9165(4) 0.6872(3) 0.5350(2) 0.0458(8) Uani d . 1 . . C
  C3 0.6497(5) 0.4873(3) 1.2611(3) 0.0636(10) Uani d . 1 . . C
  H9 0.6947 0.4271 1.2378 0.076 Uiso calc R 1 . . H
  C4 0.6174(6) 0.4874(4) 1.3535(3) 0.0693(11) Uani d . 1 . . C
  H10 0.6383 0.4276 1.3897 0.083 Uiso calc R 1 . . H
  C5 0.5542(5) 0.5766(3) 1.3909(3) 0.0598(10) Uani d . 1 . . C
  H11 0.5332 0.5798 1.4529 0.072 Uiso calc R 1 . . H
  C6 0.5234(4) 0.6606(3) 1.3330(2) 0.0467(8) Uani d . 1 . . C
  C7 0.4534(5) 0.7664(3) 1.3487(2) 0.0502(8) Uani d . 1 . . C
  C8 0.4481(4) 0.8204(3) 1.2574(2) 0.0443(7) Uani d . 1 . . C
  C9 0.3956(5) 0.9174(3) 1.2298(3) 0.0537(9) Uani d . 1 . . C
  H12 0.3561 0.9652 1.2713 0.064 Uiso calc R 1 . . H
  C10 0.4037(5) 0.9415(3) 1.1371(3) 0.0566(9) Uani d . 1 . . C
  H13 0.3698 1.0070 1.1150 0.068 Uiso calc R 1 . . H
  C11 0.4622(5) 0.8681(3) 1.0778(3) 0.0547(9) Uani d . 1 . . C
  H14 0.4644 0.8860 1.0156 0.066 Uiso calc R 1 . . H
  C12 0.5072(4) 0.7514(3) 1.1928(2) 0.0410(7) Uani d . 1 . . C
  C13 0.5567(4) 0.6525(3) 1.2409(2) 0.0432(7) Uani d . 1 . . C
  C14 1.0171(5) 0.7214(3) 0.2175(3) 0.0548(9) Uani d . 1 . . C
  H15 1.0484 0.6529 0.2339 0.066 Uiso calc R 1 . . H
  C15 1.0234(5) 0.7489(3) 0.1261(3) 0.0571(9) Uani d . 1 . . C
  H16 1.0580 0.7001 0.0831 0.069 Uiso calc R 1 . . H
  C16 0.9776(4) 0.8499(3) 0.0988(2) 0.0521(9) Uani d . 1 . . C
  H17 0.9805 0.8711 0.0375 0.063 Uiso calc R 1 . . H
  C17 0.9275(4) 0.9177(3) 0.1661(2) 0.0429(7) Uani d . 1 . . C
  C18 0.8631(4) 1.0265(3) 0.1619(2) 0.0478(8) Uani d . 1 . . C
  C19 0.8199(4) 1.0528(3) 0.2574(2) 0.0441(7) Uani d . 1 . . C
  C20 0.7457(5) 1.1368(3) 0.2923(3) 0.0545(9) Uani d . 1 . . C
  H18 0.7193 1.1955 0.2564 0.065 Uiso calc R 1 . . H
  C21 0.7116(5) 1.1302(3) 0.3841(3) 0.0572(9) Uani d . 1 . . C
  H19 0.6608 1.1848 0.4112 0.069 Uiso calc R 1 . . H
  C22 0.7543(5) 1.0412(3) 0.4347(2) 0.0560(9) Uani d . 1 . . C
  H20 0.7318 1.0394 0.4963 0.067 Uiso calc R 1 . . H
  C23 0.8561(4) 0.9658(3) 0.3138(2) 0.0408(7) Uani d . 1 . . C
  C24 0.9245(4) 0.8819(3) 0.2571(2) 0.0410(7) Uani d . 1 . . C
  H21 0.8933 0.3540 1.1329 0.080 Uiso d . 1 . . H
  H22 0.8257 0.2447 1.0899 0.080 Uiso d . 1 . . H
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 0.0782(3) 0.0516(3) 0.0424(2) 0.0280(2) 0.0261(2) 0.01513(18)
  Cl 0.1269(10) 0.0612(6) 0.0689(6) 0.0554(6) 0.0474(6) 0.0265(5)
  S1 0.0924(7) 0.0542(5) 0.0473(5) 0.0400(5) 0.0363(5) 0.0194(4)
  S2 0.1115(8) 0.0570(5) 0.0471(5) 0.0482(6) 0.0408(5) 0.0252(4)
  O1 0.114(2) 0.086(2) 0.0517(16) 0.0437(18) 0.0439(16) 0.0072(14)
  O2 0.091(2) 0.0713(17) 0.0437(13) 0.0325(15) 0.0192(13) 0.0277(12)
  O3 0.106(3) 0.078(2) 0.118(3) 0.033(2) -0.009(2) 0.014(2)
  N1 0.104(3) 0.0583(18) 0.0461(16) 0.0377(18) 0.0370(17) 0.0196(14)
  N2 0.086(2) 0.0499(16) 0.0397(15) 0.0324(16) 0.0295(14) 0.0106(12)
  N3 0.094(2) 0.0521(17) 0.0433(15) 0.0298(17) 0.0299(15) 0.0177(13)
  N4 0.080(2) 0.0488(16) 0.0430(15) 0.0275(15) 0.0242(14) 0.0193(13)
  N5 0.072(2) 0.0485(16) 0.0445(16) 0.0235(15) 0.0192(14) 0.0077(13)
  N6 0.0641(19) 0.0489(16) 0.0375(14) 0.0147(14) 0.0146(13) 0.0086(12)
  N7 0.0649(19) 0.0439(15) 0.0449(15) 0.0192(14) 0.0199(13) 0.0106(12)
  N8 0.0664(19) 0.0458(15) 0.0351(14) 0.0190(14) 0.0181(13) 0.0107(12)
  C1 0.064(2) 0.0449(18) 0.0354(16) 0.0181(16) 0.0157(15) 0.0067(13)
  C2 0.063(2) 0.0462(18) 0.0346(16) 0.0191(16) 0.0153(15) 0.0097(14)
  C3 0.088(3) 0.055(2) 0.058(2) 0.033(2) 0.019(2) 0.0121(18)
  C4 0.098(3) 0.061(2) 0.056(2) 0.029(2) 0.015(2) 0.0237(19)
  C5 0.083(3) 0.062(2) 0.0393(18) 0.016(2) 0.0186(18) 0.0152(16)
  C6 0.056(2) 0.0507(19) 0.0354(16) 0.0089(16) 0.0146(15) 0.0047(14)
  C7 0.059(2) 0.053(2) 0.0427(18) 0.0131(17) 0.0186(16) 0.0041(15)
  C8 0.0477(19) 0.0480(18) 0.0380(16) 0.0097(15) 0.0124(14) -0.0023(14)
  C9 0.059(2) 0.0462(19) 0.061(2) 0.0181(17) 0.0181(18) -0.0004(17)
  C10 0.065(2) 0.0461(19) 0.063(2) 0.0166(18) 0.0121(19) 0.0144(17)
  C11 0.069(2) 0.051(2) 0.0474(19) 0.0136(18) 0.0151(17) 0.0144(16)
  C12 0.0461(18) 0.0418(17) 0.0370(15) 0.0102(14) 0.0123(13) 0.0011(13)
  C13 0.052(2) 0.0445(17) 0.0359(16) 0.0119(15) 0.0134(14) 0.0061(13)
  C14 0.071(2) 0.0466(19) 0.056(2) 0.0219(18) 0.0252(18) 0.0086(16)
  C15 0.068(2) 0.057(2) 0.053(2) 0.0187(19) 0.0251(18) -0.0025(17)
  C16 0.060(2) 0.065(2) 0.0349(16) 0.0125(18) 0.0183(15) 0.0040(15)
  C17 0.0491(19) 0.0470(18) 0.0352(15) 0.0122(15) 0.0106(13) 0.0072(13)
  C18 0.057(2) 0.0517(19) 0.0383(17) 0.0130(16) 0.0137(15) 0.0121(15)
  C19 0.056(2) 0.0448(17) 0.0360(16) 0.0147(15) 0.0138(14) 0.0092(14)
  C20 0.070(2) 0.050(2) 0.052(2) 0.0265(18) 0.0145(17) 0.0134(16)
  C21 0.076(3) 0.054(2) 0.051(2) 0.0280(19) 0.0222(18) 0.0012(17)
  C22 0.081(3) 0.055(2) 0.0406(18) 0.0209(19) 0.0262(18) 0.0080(16)
  C23 0.0504(19) 0.0401(16) 0.0350(15) 0.0109(14) 0.0121(14) 0.0083(13)
  C24 0.0478(19) 0.0429(17) 0.0343(15) 0.0091(15) 0.0120(14) 0.0058(13)
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 S2 . 2.2084(10) ?
  Cu S1 . 2.2158(10) ?
  Cu Cl . 2.2429(10) ?
  S1 C1 . 1.722(3) ?
  S2 C2 . 1.715(3) ?
  O1 C7 . 1.203(4) ?
  O2 C18 . 1.212(4) ?
  O3 H21 . 0.864 ?
  O3 H22 . 0.865 ?
  N1 C1 . 1.316(4) ?
  N1 H1 . 0.8600 ?
  N1 H2 . 0.8600 ?
  N2 C1 . 1.306(4) ?
  N2 H3 . 0.8600 ?
  N2 H4 . 0.8600 ?
  N3 C2 . 1.315(4) ?
  N3 H5 . 0.8600 ?
  N3 H6 . 0.8600 ?
  N4 C2 . 1.315(4) ?
  N4 H7 . 0.8600 ?
  N4 H8 . 0.8600 ?
  N5 C13 . 1.327(4) ?
  N5 C3 . 1.340(5) ?
  N6 C12 . 1.332(4) ?
  N6 C11 . 1.347(5) ?
  N7 C24 . 1.325(4) ?
  N7 C14 . 1.344(4) ?
  N8 C23 . 1.326(4) ?
  N8 C22 . 1.342(4) ?
  C3 C4 . 1.389(5) ?
  C3 H9 . 0.9300 ?
  C4 C5 . 1.377(6) ?
  C4 H10 . 0.9300 ?
  C5 C6 . 1.370(5) ?
  C5 H11 . 0.9300 ?
  C6 C13 . 1.389(4) ?
  C6 C7 . 1.493(5) ?
  C7 C8 . 1.491(5) ?
  C8 C9 . 1.363(5) ?
  C8 C12 . 1.397(4) ?
  C9 C10 . 1.384(5) ?
  C9 H12 . 0.9300 ?
  C10 C11 . 1.379(5) ?
  C10 H13 . 0.9300 ?
  C11 H14 . 0.9300 ?
  C12 C13 . 1.488(4) ?
  C14 C15 . 1.374(5) ?
  C14 H15 . 0.9300 ?
  C15 C16 . 1.383(5) ?
  C15 H16 . 0.9300 ?
  C16 C17 . 1.374(5) ?
  C16 H17 . 0.9300 ?
  C17 C24 . 1.399(4) ?
  C17 C18 . 1.484(5) ?
  C18 C19 . 1.494(4) ?
  C19 C20 . 1.369(5) ?
  C19 C23 . 1.398(4) ?
  C20 C21 . 1.391(5) ?
  C20 H18 . 0.9300 ?
  C21 C22 . 1.385(5) ?
  C21 H19 . 0.9300 ?
  C22 H20 . 0.9300 ?
  C23 C24 . 1.487(4) ?
_cod_database_code 2012806