#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012411.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_2012411
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m10
_journal_page_last  m11
_publ_section_title
;
Bis[2-(pyrazol-3-yl)phenolato]copper(II) methanol disolvate
;
loop_
_publ_author_name
  'Liu, Xiaoming '
  'Kilner, Colin A. '
  'Thornton-Pett, Mark'
  'Halcrow, Malcolm A. '
_chemical_formula_moiety  'C18 H14 Cu N4 O2, 2(C H4 O)'
_chemical_formula_sum  'C20 H22 Cu N4 O4'
_chemical_formula_weight  445.96
_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  7.5210(2)
_cell_length_b  15.6270(4)
_cell_length_c  8.3657(3)
_cell_angle_alpha  90.00
_cell_angle_beta  105.0000(10)
_cell_angle_gamma  90.00
_cell_volume  949.72(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.559
_diffrn_ambient_temperature  150(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  .5000  .5000  .5000  .02096(15) Uani d S 1 . . Cu
  N2  .3506(2)  .41544(9)  .35599(18)  .0236(3) Uani d . 1 . . N
  N3  .3799(2)  .38621(10)  .21270(18)  .0264(3) Uani d . 1 . . N
  H3  .462(4)  .4056(16)  .163(3)  .037(6) Uiso d . 1 . . H
  C4  .2536(3)  .32732(13)  .1430(2)  .0311(4) Uani d . 1 . . C
  H4  .267(3)  .2998(16)  .044(3)  .038(6) Uiso d . 1 . . H
  C5  .1370(3)  .31699(13)  .2437(2)  .0304(4) Uani d . 1 . . C
  H5  .034(3)  .2756(16)  .229(3)  .035(6) Uiso d . 1 . . H
  C6  .2005(2)  .37442(11)  .3765(2)  .0234(4) Uani d . 1 . . C
  C7  .1216(2)  .39339(11)  .5144(2)  .0230(4) Uani d . 1 . . C
  C8  .2203(2)  .43845(11)  .6562(2)  .0230(4) Uani d . 1 . . C
  C9  .1342(2)  .45397(12)  .7839(2)  .0266(4) Uani d . 1 . . C
  H9  .193(3)  .4867(14)  .877(3)  .026(6) Uiso d . 1 . . H
  C10  -.0437(3)  .42674(12)  .7724(2)  .0284(4) Uani d . 1 . . C
  H10  -.093(3)  .4383(15)  .862(3)  .033(6) Uiso d . 1 . . H
  C11  -.1427(3)  .38374(12)  .6313(2)  .0282(4) Uani d . 1 . . C
  H11  -.274(3)  .3651(17)  .621(3)  .041(7) Uiso d . 1 . . H
  C12  -.0601(3)  .36810(12)  .5050(2)  .0273(4) Uani d . 1 . . C
  H12  -.129(3)  .3408(15)  .411(3)  .034(6) Uiso d . 1 . . H
  O13  .39371(16)  .46636(9)  .67637(15)  .0251(3) Uani d . 1 . . O
  C14  .6207(4)  .31413(15)  -.0520(3)  .0429(5) Uani d . 1 . . C
  H14A  .638(5)  .282(2)  .057(5)  .080(10) Uiso d . 1 . . H
  H14B  .526(5)  .289(2)  -.121(4)  .064(9) Uiso d . 1 . . H
  H14C  .723(5)  .307(2)  -.087(4)  .068(10) Uiso d . 1 . . H
  O15  .5817(2)  .40058(9)  -.02642(17)  .0306(3) Uani d . 1 . . O
  H15  .533(4)  .4182(18)  -.110(4)  .040(7) 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  .0228(2)  .0222(2)  .0183(2)  -.00240(10)  .00616(13)  -.00010(10)
  N2  .0268(7)  .0240(7)  .0211(7)  -.0006(6)  .0085(5)  -.0005(6)
  N3  .0319(8)  .0286(8)  .0208(7)  -.0018(6)  .0104(6)  -.0030(6)
  C4  .0383(10)  .0311(9)  .0238(9)  -.0046(8)  .0077(8)  -.0047(7)
  C5  .0344(10)  .0304(9)  .0258(9)  -.0073(8)  .0070(7)  -.0033(7)
  C6  .0258(8)  .0219(8)  .0217(8)  -.0005(6)  .0044(6)  .0016(6)
  C7  .0240(8)  .0226(8)  .0231(8)  -.0003(6)  .0070(6)  .0038(6)
  C8  .0237(8)  .0227(8)  .0225(8)  -.0005(6)  .0059(6)  .0042(6)
  C9  .0295(9)  .0279(9)  .0231(8)  -.0004(7)  .0079(7)  .0005(7)
  C10  .0298(9)  .0294(9)  .0301(9)  .0025(7)  .0149(7)  .0041(7)
  C11  .0235(8)  .0269(9)  .0348(10)  .0002(7)  .0088(7)  .0068(7)
  C12  .0262(9)  .0257(9)  .0291(9)  -.0028(7)  .0056(7)  .0028(7)
  O13  .0237(6)  .0329(7)  .0192(6)  -.0041(5)  .0062(5)  .0009(5)
  C14  .0498(14)  .0331(11)  .0526(14)  .0054(10)  .0254(12)  .0043(10)
  O15  .0360(7)  .0325(7)  .0224(7)  .0030(6)  .0061(6)  .0015(5)
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 N2 . 1.9390(15) yes
  Cu1 O13 . 1.9243(12) yes
  N2 C6 . 1.347(2) ?
  N2 N3 . 1.353(2) ?
  N3 C4 . 1.343(2) ?
  N3 H3 .  .88(3) ?
  C4 C5 . 1.374(3) ?
  C4 H4 .  .96(3) ?
  C5 C6 . 1.412(2) ?
  C5 H5 .  .99(3) ?
  C6 C7 . 1.458(3) ?
  C7 C12 . 1.405(3) ?
  C7 C8 . 1.414(2) ?
  C8 O13 . 1.344(2) ?
  C8 C9 . 1.406(3) ?
  C9 C10 . 1.384(3) ?
  C9 H9 .  .94(3) ?
  C10 C11 . 1.395(3) ?
  C10 H10 .  .94(2) ?
  C11 C12 . 1.379(3) ?
  C11 H11 . 1.01(3) ?
  C12 H12 .  .93(2) ?
  C14 O15 . 1.411(3) ?
  C14 H14A . 1.02(4) ?
  C14 H14B .  .88(3) ?
  C14 H14C .  .90(4) ?
  O15 H15 .  .75(3) ?