#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012207.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_2012207
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1032
_journal_page_last  1035
_publ_section_title
;
Tetra(2-amino-5-methyl-1,3,4-thiadiazole-N)chlorocopper(II) chloride
monohydrate and tetra(2-amino-5-ethyl-1,3,4-thiadiazole-N)chlorocopper(II)
chloride
;
_space_group_IT_number           130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_[local]_cod_cif_authors_sg_H-M  'P 4/n c c'
loop_
_publ_author_name
  'Lynch, Daniel E.'
  'Ewington, Jonathan'
_chemical_formula_moiety  'C16 H28 Cl Cu N12 S4 + , Cl - '
_chemical_formula_sum  'C16 H28 Cl2 Cu N12 S4'
_chemical_formula_iupac  '[CuCl(C4 H7 N3 S)4 ]Cl'
_chemical_formula_weight  651.23
_symmetry_cell_setting  tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z'
  '-y+1/2, x, z'
  'y, -x+1/2, z'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y, -z+1/2'
  'y+1/2, x+1/2, -z+1/2'
  '-y, -x, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z'
  'y-1/2, -x, -z'
  '-y, x-1/2, -z'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y, z-1/2'
  '-y-1/2, -x-1/2, z-1/2'
  'y, x, z-1/2'
_cell_length_a  12.3273(17)
_cell_length_b  12.3273(17)
_cell_length_c  17.705(4)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  2690.5(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.608
_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  .2500  .2500  .09476(2)  .01374(16) Uani d S 1 . . Cu
  Cl1  .2500  .2500  .23604(5)  .0180(2) Uani d S 1 . . Cl
  Cl2  .7500  .2500  .2500  .0247(2) Uani d S 1 . . Cl
  S1  .60241(3)  .16010(4)  .05732(3)  .02213(17) Uani d . 1 . . S
  C2  .49154(14)  .19444(14)  .11310(10)  .0183(4) Uani d . 1 . . C
  N21  .50103(13)  .22228(15)  .18546(9)  .0256(4) Uani d . 1 . . N
  H21  .4429  .2389  .2119  .032 Uiso calc R 1 . . H
  H22  .5654  .2241  .2068  .032 Uiso calc R 1 . . H
  N3  .39937(12)  .18910(12)  .07565(8)  .0178(3) Uani d . 1 . . N
  N4  .41141(12)  .15744(11)  .00091(8)  .0191(3) Uani d . 1 . . N
  C5  .51070(14)  .14056(14)  -.01725(10)  .0185(4) Uani d . 1 . . C
  C51  .54716(16)  .10795(15)  -.09468(10)  .0229(4) Uani d . 1 . . C
  H51  .5784  .0340  -.0925  .029 Uiso calc R 1 . . H
  H52  .6049  .1581  -.1118  .029 Uiso calc R 1 . . H
  C52  .45463(18)  .10947(18)  -.15181(10)  .0303(5) Uani d . 1 . . C
  H53  .4220  .1819  -.1531  .038 Uiso calc R 1 . . H
  H54  .3996  .0561  -.1371  .038 Uiso calc R 1 . . H
  H55  .4828  .0913  -.2020  .038 Uiso calc R 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  .01263(19)  .01263(19)  .0160(2)  .000  .000  .000
  Cl1  .0190(3)  .0190(3)  .0160(4)  .000  .000  .000
  Cl2  .0204(3)  .0204(3)  .0335(5)  -.0018(3)  .000  .000
  S1  .0151(3)  .0277(3)  .0236(3)  .00169(18)  .00121(17)  -.00118(18)
  C2  .0160(8)  .0170(8)  .0219(9)  -.0016(7)  .0007(7)  .0010(7)
  N21  .0166(8)  .0392(10)  .0211(8)  -.0006(7)  .0001(6)  -.0042(7)
  N3  .0164(7)  .0176(7)  .0195(7)  .0021(6)  .0013(6)  -.0012(6)
  N4  .0200(8)  .0191(8)  .0183(8)  .0018(6)  .0007(6)  -.0012(6)
  C5  .0186(9)  .0159(9)  .0211(9)  .0006(7)  .0002(7)  .0001(7)
  C51  .0260(10)  .0216(10)  .0211(10)  .0025(8)  .0038(7)  -.0012(7)
  C52  .0335(12)  .0362(12)  .0213(9)  .0069(10)  -.0009(8)  -.0004(8)
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 N3 3 2.0171(15) ?
  Cu1 N3 4 2.0171(15) ?
  Cu1 N3 2 2.0171(15) ?
  Cu1 N3 . 2.0171(15) yes
  Cu1 Cl1 . 2.5013(10) yes
  S1 C2 . 1.7385(18) ?
  S1 C5 . 1.7548(18) ?
  C2 N3 . 1.317(2) ?
  C2 N21 . 1.331(2) ?
  N21 H21 .  .88 ?
  N21 H22 .  .88 ?
  N3 N4 . 1.388(2) ?
  N4 C5 . 1.282(2) ?
  C5 C51 . 1.498(2) ?
  C51 C52 . 1.525(3) ?
  C51 H51 .  .99 ?
  C51 H52 .  .99 ?
  C52 H53 .  .98 ?
  C52 H54 .  .98 ?
  C52 H55 .  .98 ?