#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202250.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_2202250
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m128
_journal_page_last  m130
_publ_section_title
;
Bis{4-[\a-(4-acetylphenylimino)benzyl]-3-methyl-1-phenylpyrazol-5-
onato}aquacopper(II)
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_[local]_cod_cif_authors_sg_Hall -c_2yc
loop_
_publ_author_name
  'Jin-Ling Wang'
  'Feng Ding'
  'Fang-Ming Miao'
_chemical_formula_moiety  'C50 H42 Cu1 N6 O5'
_chemical_formula_sum            'C50 H42 Cu N6 O5'
_[local]_cod_chemical_formula_sum_orig 'C50 H42 Cu1 N6 O5'
_chemical_formula_iupac  '[Cu (C25 H20 N3 O2)2 (H2 O)]'
_chemical_formula_weight  870.35
_symmetry_cell_setting  monoclinic
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  22.652(6)
_cell_length_b  16.228(5)
_cell_length_c  15.250(5)
_cell_angle_alpha  90.00
_cell_angle_beta  130.636(14)
_cell_angle_gamma  90.00
_cell_volume  4254(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.359
_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 0.0000 0.09200(4) 0.7500 0.0401(2) Uani d S 1 . . Cu
  O1 -0.09991(13) 0.05602(14) 0.6943(2) 0.0406(7) Uani d . 1 . . O
  O2 0.40733(17) 0.17267(19) 1.2790(3) 0.0750(10) Uani d . 1 . . O
  O3 0.0000 0.2490(3) 0.7500 0.1107(19) Uani d S 1 . . O
  N1 -0.20429(16) 0.08790(18) 0.6838(3) 0.0391(7) Uani d . 1 . . N
  N2 -0.21891(19) 0.12959(18) 0.7478(3) 0.0478(9) Uani d . 1 . . N
  N3 0.03848(16) 0.11400(16) 0.9081(2) 0.0377(8) Uani d . 1 . . N
  C1 -0.1266(2) 0.0878(2) 0.7393(3) 0.0358(9) Uani d . 1 . . C
  C2 -0.0889(2) 0.1281(2) 0.8451(3) 0.0368(9) Uani d . 1 . . C
  C3 -0.1504(2) 0.1537(2) 0.8425(4) 0.0443(10) Uani d . 1 . . C
  C4 -0.1472(4) 0.2012(5) 0.9301(6) 0.0728(17) Uani d . 1 . . C
  H41 -0.131(3) 0.171(3) 0.988(4) 0.08(2) Uiso d . 1 . . H
  H42 -0.197(2) 0.220(2) 0.897(4) 0.084(17) Uiso d . 1 . . H
  H43 -0.115(3) 0.251(3) 0.956(4) 0.099(19) Uiso d . 1 . . H
  C5 -0.0068(2) 0.1357(2) 0.9301(3) 0.0368(9) Uani d . 1 . . C
  C6 0.3683(3) 0.1221(3) 1.2788(4) 0.0589(13) Uani d . 1 . . C
  C7 0.4042(4) 0.0625(6) 1.3743(7) 0.100(3) Uani d . 1 . . C
  H71 0.385(3) 0.065(3) 1.411(5) 0.11(2) Uiso d . 1 . . H
  H72 0.452(3) 0.067(3) 1.417(4) 0.088(19) Uiso d . 1 . . H
  H73 0.400(3) 0.007(3) 1.354(5) 0.13(3) Uiso d . 1 . . H
  C11 -0.2661(2) 0.0499(2) 0.5792(3) 0.0402(10) Uani d . 1 . . C
  C12 -0.3402(3) 0.0829(3) 0.5114(4) 0.0542(12) Uani d . 1 . . C
  H12 -0.343(2) 0.130(2) 0.543(3) 0.052(13) Uiso d . 1 . . H
  C13 -0.4011(3) 0.0454(4) 0.4109(5) 0.0671(14) Uani d . 1 . . C
  H13 -0.451(2) 0.070(2) 0.369(3) 0.067(14) Uiso d . 1 . . H
  C14 -0.3895(3) -0.0247(4) 0.3758(5) 0.0816(17) Uani d . 1 . . C
  H14 -0.429(2) -0.046(2) 0.304(4) 0.069(14) Uiso d . 1 . . H
  C15 -0.3166(3) -0.0573(4) 0.4415(5) 0.0917(19) Uani d . 1 . . C
  H15 -0.307(3) -0.107(3) 0.418(4) 0.096(18) Uiso d . 1 . . H
  C16 -0.2551(3) -0.0209(3) 0.5427(5) 0.0707(15) Uani d . 1 . . C
  H16 -0.208(2) -0.045(2) 0.588(3) 0.062(13) Uiso d . 1 . . H
  C21 0.1214(2) 0.1153(2) 1.0021(3) 0.0393(10) Uani d . 1 . . C
  C22 0.1663(3) 0.1778(3) 1.0095(4) 0.0464(11) Uani d . 1 . . C
  H22 0.1427(19) 0.219(2) 0.955(3) 0.044(12) Uiso d . 1 . . H
  C23 0.2449(3) 0.1792(3) 1.0989(4) 0.0498(12) Uani d . 1 . . C
  H23 0.2729(19) 0.221(2) 1.105(3) 0.041(11) Uiso d . 1 . . H
  C24 0.2823(2) 0.1187(2) 1.1824(3) 0.0455(10) Uani d . 1 . . C
  C25 0.2372(3) 0.0554(3) 1.1733(4) 0.0569(12) Uani d . 1 . . C
  H25 0.260(2) 0.012(2) 1.224(3) 0.056(13) Uiso d . 1 . . H
  C26 0.1581(3) 0.0540(3) 1.0834(4) 0.0528(12) Uani d . 1 . . C
  H26 0.1270(19) 0.014(2) 1.074(3) 0.048(12) Uiso d . 1 . . H
  C31 0.0281(2) 0.1687(2) 1.0465(3) 0.0385(9) Uani d . 1 . . C
  C32 0.0365(2) 0.1214(3) 1.1283(4) 0.0490(11) Uani d . 1 . . C
  H32 0.020(2) 0.066(2) 1.112(3) 0.057(13) Uiso d . 1 . . H
  C33 0.0701(3) 0.1527(4) 1.2355(4) 0.0612(13) Uani d . 1 . . C
  H33 0.122(3) 0.255(3) 1.342(4) 0.100(16) Uiso d . 1 . . H
  C34 0.0953(3) 0.2324(4) 1.2616(5) 0.0783(16) Uani d . 1 . . C
  H34 0.071(2) 0.117(2) 1.283(3) 0.070(15) Uiso d . 1 . . H
  C35 0.0886(3) 0.2803(4) 1.1821(5) 0.0844(18) Uani d . 1 . . C
  H35 0.105(2) 0.335(3) 1.195(4) 0.083(16) Uiso d . 1 . . H
  C36 0.0553(3) 0.2490(3) 1.0747(4) 0.0613(13) Uani d . 1 . . C
  H36 0.044(2) 0.278(2) 1.015(3) 0.068(14) 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
  Cu1 0.0367(4) 0.0523(5) 0.0338(5) 0.000 0.0241(4) 0.000
  O1 0.0370(15) 0.0500(16) 0.0376(17) -0.0061(12) 0.0256(15) -0.0079(12)
  O2 0.052(2) 0.091(2) 0.078(3) -0.0309(18) 0.041(2) -0.0203(19)
  O3 0.150(5) 0.071(3) 0.161(6) 0.000 0.123(5) 0.000
  N1 0.0343(19) 0.0456(19) 0.035(2) -0.0032(17) 0.0217(18) -0.0022(18)
  N2 0.050(2) 0.049(2) 0.056(2) -0.0067(17) 0.039(2) -0.0063(18)
  N3 0.0326(18) 0.049(2) 0.0333(19) -0.0104(15) 0.0221(18) -0.0074(15)
  C1 0.036(2) 0.032(2) 0.040(2) -0.001(2) 0.025(2) 0.004(2)
  C2 0.041(2) 0.035(2) 0.040(3) -0.0086(18) 0.029(2) -0.0060(19)
  C3 0.051(3) 0.043(2) 0.049(3) -0.007(2) 0.038(3) -0.007(2)
  C4 0.068(4) 0.089(5) 0.082(5) -0.006(4) 0.058(4) -0.018(4)
  C5 0.048(3) 0.032(2) 0.036(2) -0.0113(19) 0.030(2) -0.0016(18)
  C6 0.041(3) 0.083(4) 0.046(3) -0.014(3) 0.025(3) -0.017(3)
  C7 0.048(4) 0.145(9) 0.063(5) -0.009(4) 0.017(4) 0.019(5)
  C11 0.036(3) 0.044(2) 0.038(3) -0.004(2) 0.023(2) 0.003(2)
  C12 0.045(3) 0.060(3) 0.054(3) -0.001(3) 0.031(3) -0.004(3)
  C13 0.036(3) 0.093(4) 0.056(4) 0.005(3) 0.023(3) 0.009(3)
  C14 0.035(3) 0.124(5) 0.047(4) -0.013(3) 0.010(3) -0.020(4)
  C15 0.053(4) 0.097(4) 0.089(5) -0.012(3) 0.031(4) -0.049(4)
  C16 0.033(3) 0.069(4) 0.068(4) 0.001(3) 0.014(3) -0.019(3)
  C21 0.042(2) 0.049(3) 0.032(2) -0.013(2) 0.026(2) -0.011(2)
  C22 0.049(3) 0.047(3) 0.043(3) -0.011(2) 0.029(3) 0.000(2)
  C23 0.050(3) 0.054(3) 0.050(3) -0.026(3) 0.035(3) -0.012(2)
  C24 0.046(3) 0.055(3) 0.039(3) -0.013(2) 0.030(2) -0.006(2)
  C25 0.048(3) 0.064(3) 0.049(3) -0.009(3) 0.028(3) 0.010(3)
  C26 0.040(3) 0.063(3) 0.045(3) -0.017(2) 0.024(3) 0.006(2)
  C31 0.042(2) 0.040(2) 0.038(3) -0.010(2) 0.029(2) -0.008(2)
  C32 0.058(3) 0.051(3) 0.043(3) -0.008(2) 0.036(3) -0.001(2)
  C33 0.067(3) 0.080(4) 0.045(3) 0.005(3) 0.040(3) 0.004(3)
  C34 0.092(4) 0.088(4) 0.048(4) -0.024(3) 0.043(4) -0.026(3)
  C35 0.126(5) 0.065(4) 0.073(4) -0.036(4) 0.070(4) -0.030(3)
  C36 0.081(4) 0.059(3) 0.050(3) -0.017(3) 0.045(3) -0.008(3)
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 O1 2_556 1.919(2) ?
  Cu1 O1 . 1.919(2) ?
  Cu1 N3 2_556 1.990(3) ?
  Cu1 N3 . 1.990(3) ?
  Cu1 O3 . 2.549(4) ?
  O1 C1 . 1.282(4) ?
  O2 C6 . 1.205(4) ?
  N1 C1 . 1.368(4) ?
  N1 N2 . 1.393(4) ?
  N1 C11 . 1.406(4) ?
  N2 C3 . 1.314(5) ?
  N3 C5 . 1.319(4) ?
  N3 C21 . 1.441(4) ?
  C1 C2 . 1.401(5) ?
  C2 C5 . 1.419(5) ?
  C2 C3 . 1.429(5) ?
  C3 C4 . 1.504(6) ?
  C4 H41 . 0.86(4) ?
  C4 H42 . 0.93(4) ?
  C4 H43 . 0.98(5) ?
  C5 C31 . 1.494(5) ?
  C6 C7 . 1.475(8) ?
  C6 C24 . 1.493(5) ?
  C7 H71 . 0.91(5) ?
  C7 H72 . 0.83(4) ?
  C7 H73 . 0.93(5) ?
  C11 C16 . 1.368(5) ?
  C11 C12 . 1.382(5) ?
  C12 C13 . 1.367(6) ?
  C12 H12 . 0.93(3) ?
  C13 C14 . 1.353(7) ?
  C13 H13 . 0.95(4) ?
  C14 C15 . 1.363(7) ?
  C14 H14 . 0.92(4) ?
  C15 C16 . 1.368(6) ?
  C15 H15 . 0.95(4) ?
  C16 H16 . 0.90(4) ?
  C21 C26 . 1.370(5) ?
  C21 C22 . 1.387(5) ?
  C22 C23 . 1.368(6) ?
  C22 H22 . 0.91(3) ?
  C23 C24 . 1.378(5) ?
  C23 H23 . 0.89(3) ?
  C24 C25 . 1.390(5) ?
  C25 C26 . 1.375(6) ?
  C25 H25 . 0.92(3) ?
  C26 H26 . 0.90(3) ?
  C31 C32 . 1.370(5) ?
  C31 C36 . 1.385(5) ?
  C32 C33 . 1.375(6) ?
  C32 H32 . 0.94(3) ?
  C33 C34 . 1.364(6) ?
  C33 H34 . 0.92(4) ?
  C34 C35 . 1.364(7) ?
  C34 H33 . 1.02(4) ?
  C35 C36 . 1.378(6) ?
  C35 H35 . 0.94(4) ?
  C36 H36 . 0.90(4) ?