#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/88/2008854.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_2008854
loop_
_publ_author_name
'Jian, Fangfang'
'Wang, Zuoxiang'
'Wei, Chen'
'Bai, Zhiping'
'You, Xiaozeng'
_publ_section_title
;
Bis(1-methylimidazole-N^3^)bis(salicylato-O,O')copper(II)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1228
_journal_page_last               1230
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu (C7 H5 O3)2 (C4 H6 N2)2]'
_chemical_formula_moiety         '[Cu (C7 H5 O3)2 (C4 H6 N2)2]'
_chemical_formula_sum            'C22 H22 Cu N4 O6'
_chemical_formula_weight         501.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.76(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.927(3)
_cell_length_b                   6.159(2)
_cell_length_c                   22.470(10)
_cell_measurement_temperature    300(2)
_cell_volume                     1087.0(7)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.534
_refine_ls_R_factor_obs          0.041
_refine_ls_wR_factor_obs         0.101
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008854
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'
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 0.0364(3) 0.0459(3) 0.0285(3) 0.0037(2) 0.0097(2) 0.0011(2)
O1 0.0436(11) 0.0549(13) 0.0328(10) 0.0031(10) 0.0132(9) 0.0036(9)
O2 0.0612(14) 0.0520(14) 0.0440(12) 0.0106(11) 0.0134(11) 0.0124(10)
O3 0.0549(14) 0.061(2) 0.0534(14) 0.0196(13) 0.0217(11) 0.0044(13)
N1 0.0410(13) 0.048(2) 0.0333(12) 0.0030(12) 0.0083(10) -0.0003(11)
N2 0.0386(13) 0.0424(14) 0.0484(14) 0.0056(12) 0.0042(11) -0.0054(12)
C1 0.047(2) 0.048(2) 0.033(2) 0.0048(14) 0.0098(13) -0.0005(13)
C2 0.063(2) 0.040(2) 0.049(2) 0.003(2) 0.002(2) 0.005(2)
C3 0.064(2) 0.057(2) 0.038(2) -0.018(2) 0.0056(15) 0.009(2)
C4 0.044(2) 0.066(2) 0.038(2) -0.008(2) 0.0129(14) 0.001(2)
C5 0.0377(15) 0.050(2) 0.0320(14) -0.0028(14) 0.0046(12) -0.0050(13)
C6 0.0368(14) 0.038(2) 0.0268(12) -0.0010(12) 0.0035(11) -0.0035(12)
C7 0.042(2) 0.044(2) 0.0261(13) -0.0034(15) 0.0041(12) -0.0025(13)
C8 0.060(2) 0.053(2) 0.038(2) 0.005(2) 0.0004(15) 0.000(2)
C9 0.057(2) 0.055(2) 0.045(2) 0.008(2) -0.010(2) -0.008(2)
C10 0.038(2) 0.049(2) 0.036(2) 0.0065(15) 0.0038(13) 0.0006(15)
C11 0.050(2) 0.054(2) 0.071(3) -0.002(2) 0.001(2) -0.001(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Cu 0 0 0 0.0365(2) Uani d S 1 . Cu
O1 -0.0001(3) 0.1566(3) -0.07511(8) 0.0430(5) Uani d . 1 . O
O2 0.2191(3) -0.0562(4) -0.08577(9) 0.0518(6) Uani d . 1 . O
O3 0.3937(3) 0.0129(4) -0.17289(11) 0.0550(6) Uani d . 1 . O
N1 0.1545(3) 0.2265(4) 0.04059(10) 0.0405(6) Uani d . 1 . N
N2 0.3216(3) 0.5116(4) 0.05537(11) 0.0433(6) Uani d . 1 . N
C1 0.0726(4) 0.4338(5) -0.16561(13) 0.0425(7) Uani d . 1 . C
C2 0.1098(5) 0.5691(6) -0.2103(2) 0.0509(8) Uani d . 1 . C
C3 0.2406(5) 0.5168(6) -0.24209(15) 0.0529(9) Uani d . 1 . C
C4 0.3334(4) 0.3313(6) -0.22987(14) 0.0487(8) Uani d . 1 . C
C5 0.2971(4) 0.1934(5) -0.18452(12) 0.0399(7) Uani d . 1 . C
C6 0.1644(3) 0.2432(5) -0.15158(11) 0.0338(6) Uani d . 1 . C
C7 0.1269(4) 0.1032(5) -0.10146(11) 0.0373(6) Uani d . 1 . C
C8 0.2444(5) 0.2165(6) 0.09744(14) 0.0507(8) Uani d . 1 . C
C9 0.3464(5) 0.3916(6) 0.1067(2) 0.0541(9) Uani d . 1 . C
C10 0.2057(4) 0.4078(6) 0.01745(14) 0.0414(7) Uani d . 1 . C
C11 0.4041(5) 0.7158(7) 0.0444(2) 0.0591(10) Uani d . 1 . C
H1 -0.015(4) 0.467(5) -0.1447(14) 0.048(9) Uiso d . 1 . H
H2 0.053(4) 0.685(6) -0.2192(14) 0.049(10) Uiso d . 1 . H
H3A 0.265(5) 0.601(6) -0.2719(16) 0.065(11) Uiso d . 1 . H
H3B 0.361(5) -0.048(7) -0.1456(17) 0.068(13) Uiso d . 1 . H
H4 0.420(4) 0.291(5) -0.2505(14) 0.048(9) Uiso d . 1 . H
H8 0.237(4) 0.110(6) 0.1238(15) 0.051(10) Uiso d . 1 . H
H9 0.430(5) 0.439(6) 0.1398(16) 0.065(11) Uiso d . 1 . H
H10 0.180(4) 0.455(5) -0.0177(13) 0.029(8) Uiso d . 1 . H
H11A 0.371(5) 0.771(8) 0.009(2) 0.091(16) Uiso d . 1 . H
H11B 0.364(7) 0.828(9) 0.076(2) 0.127(18) Uiso d . 1 . H
H11C 0.521(6) 0.709(7) 0.0492(18) 0.086(13) Uiso d . 1 . H
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 O1 . 1.944(2) yes
Cu O1 3 1.944(2) ?
Cu N1 . 1.994(3) yes
Cu N1 3 1.994(3) ?
Cu O2 . 2.785(2) yes
O1 C7 . 1.278(3) yes
O2 C7 . 1.246(4) yes
O3 C5 . 1.355(4) ?
N1 C10 . 1.319(4) ?
N1 C8 . 1.377(4) ?
N2 C10 . 1.329(4) ?
N2 C9 . 1.362(4) ?
N2 C11 . 1.454(5) ?
C1 C2 . 1.367(5) ?
C1 C6 . 1.395(4) ?
C2 C3 . 1.375(5) ?
C3 C4 . 1.366(5) ?
C4 C5 . 1.386(4) ?
C5 C6 . 1.400(4) ?
C6 C7 . 1.480(4) ?
C8 C9 . 1.347(5) ?