#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006956.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_2006956
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  31
_journal_page_last  33
_publ_section_title
;
Bis(4-methoxybenzaldehyde thiosemicarbazonato-S,N^4^)copper(II)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Duan, Chun-ying'
  'You, Xiao-Zeng'
  'T.C.W. Mak'
_chemical_formula_sum  'C18 H20 Cu N6 O2 S2'
_chemical_formula_iupac  '[Cu (C9 H10 N3 O S)2]'
_chemical_formula_weight  480.06
_symmetry_cell_setting  monoclinic
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  12.504(3)
_cell_length_b  5.5750(10)
_cell_length_c  14.450(2)
_cell_angle_alpha  90.00
_cell_angle_beta  102.300(10)
_cell_angle_gamma  90.00
_cell_volume  984.2(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.620
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0389
_refine_ls_wR_factor_obs  .1196
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
  Cu1  .0000  .0000  .0000  .0332(2) Uani d S 1 . Cu
  S1  .02089(5)  .23806(15)  .12260(5)  .0398(2) Uani d . 1 . S
  N1  -.1498(2)  .1048(4)  -.0249(2)  .0320(5) Uani d . 1 . N
  N2  -.1768(2)  .3241(4)  .0115(2)  .0351(5) Uani d . 1 . N
  N3  -.1165(2)  .5963(5)  .1286(2)  .0465(6) Uani d . 1 . N
  H3B  -.1764(2)  .6757(5)  .1113(2)  .056 Uiso calc R 1 . H
  H3C  -.0670(2)  .6457(5)  .1755(2)  .056 Uiso calc R 1 . H
  C1  -.1003(2)  .3956(5)  .0825(2)  .0343(6) Uani d . 1 . C
  C2  -.2310(2)  -.0194(5)  -.0710(2)  .0324(6) Uani d . 1 . C
  H2A  -.2104(2)  -.1621(5)  -.0956(2)  .039 Uiso calc R 1 . H
  C3  -.4116(2)  -.1572(5)  -.1449(2)  .0323(6) Uani d . 1 . C
  H3A  -.3760(2)  -.2900(5)  -.1631(2)  .039 Uiso calc R 1 . H
  C4  -.5240(2)  -.1449(5)  -.1713(2)  .0334(6) Uani d . 1 . C
  H4A  -.5633(2)  -.2655(5)  -.2081(2)  .040 Uiso calc R 1 . H
  C5  -.5776(2)  .0487(5)  -.1426(2)  .0305(6) Uani d . 1 . C
  C6  -.5183(2)  .2301(5)  -.0899(2)  .0338(6) Uani d . 1 . C
  H6A  -.5547(2)  .3614(5)  -.0716(2)  .041 Uiso calc R 1 . H
  C7  -.4056(2)  .2188(5)  -.0641(2)  .0333(6) Uani d . 1 . C
  H7A  -.3668(2)  .3417(5)  -.0284(2)  .040 Uiso calc R 1 . H
  C8  -.3493(2)  .0221(5)  -.0917(2)  .0298(6) Uani d . 1 . C
  C9  -.7523(2)  -.1026(7)  -.2195(2)  .0462(8) Uani d . 1 . C
  H9B  -.8285(2)  -.0610(7)  -.2301(2)  .069 Uiso calc R 1 . H
  H9C  -.7404(2)  -.2525(7)  -.1862(2)  .069 Uiso calc R 1 . H
  H9D  -.7310(2)  -.1171(7)  -.2792(2)  .069 Uiso calc R 1 . H
  O1  -.6891(2)  .0788(4)  -.1647(2)  .0412(5) Uani d . 1 . 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  .0249(3)  .0395(3)  .0340(3)  -.0009(2)  .0038(2)  -.0050(2)
  S1  .0279(4)  .0523(5)  .0366(4)  .0031(3)  .0008(3)  -.0135(3)
  N1  .0266(11)  .0370(13)  .0313(10)  .0014(10)  .0035(8)  -.0027(10)
  N2  .0309(12)  .0304(12)  .0420(12)  .0011(10)  .0033(10)  -.0055(10)
  N3  .0396(14)  .0422(15)  .053(2)  .0009(12)  .0003(12)  -.0149(13)
  C1  .0296(13)  .0358(15)  .0371(13)  -.0006(11)  .0067(11)  -.0004(12)
  C2  .0279(13)  .0339(14)  .0344(13)  .0017(10)  .0045(11)  -.0051(11)
  C3  .0293(13)  .0321(14)  .0352(13)  .0025(11)  .0063(11)  -.0067(11)
  C4  .0290(13)  .0351(14)  .0346(13)  -.0014(11)  .0038(10)  -.0053(11)
  C5  .0217(11)  .0391(15)  .0298(12)  .0029(10)  .0035(10)  .0048(11)
  C6  .0326(14)  .0330(14)  .0363(13)  .0079(11)  .0084(10)  -.0023(11)
  C7  .0295(13)  .0334(14)  .0363(13)  .0008(11)  .0056(11)  -.0057(11)
  C8  .0258(12)  .0340(14)  .0289(12)  .0008(10)  .0039(10)  -.0018(10)
  C9  .0248(13)  .053(2)  .059(2)  -.0027(14)  .0049(13)  .003(2)
  O1  .0233(9)  .0495(12)  .0494(12)  .0056(9)  .0048(8)  -.0048(11)
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 3 1.922(2) yes
  Cu1 N1 . 1.922(2) yes
  Cu1 S1 . 2.1842(7) yes
  Cu1 S1 3 2.1842(7) yes
  S1 C1 . 1.740(3) yes
  N1 C2 . 1.290(4) yes
  N1 N2 . 1.400(3) yes
  N2 C1 . 1.307(3) yes
  N3 C1 . 1.340(4) yes
  C2 C8 . 1.464(4) ?
  C3 C4 . 1.378(4) ?
  C3 C8 . 1.393(4) ?
  C4 C5 . 1.380(4) ?
  C5 O1 . 1.372(3) ?
  C5 C6 . 1.383(4) ?
  C6 C7 . 1.380(4) ?
  C7 C8 . 1.406(4) ?
  C9 O1 . 1.417(4) ?