#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012412.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_2012412
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i1
_journal_page_last  i2
_publ_section_title
;
Dicaesium silver zinc thiocyanate, Cs~2~[AgZn(SCN)~5~]
;
loop_
_publ_author_name
  'G\"une\;s, Minna'
  'Valkonen, Jussi'
_chemical_name_common  'Dicaesium silver zinc thiocyanate'
_chemical_formula_moiety  'C5 Ag Cs2 N5 S5 Zn'
_chemical_formula_sum  'C5 Ag Cs2 N5 S5 Zn'
_chemical_formula_structural  'Cs2 [Ag Zn (S C N)5]'
_chemical_formula_iupac  'Cs2 [Ag Zn (S C N)5]'
_chemical_formula_weight  729.46
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P m n 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y, z'
  'x+1/2, -y, z+1/2'
_cell_length_a  10.8990(4)
_cell_length_b  5.8759(2)
_cell_length_c  13.3784(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  856.77(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.828
_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
  Ag  .0000  .47661(10)  -.56292(6)  .0425(2) Uani d S 1 . . Ag
  Cs  .23264(4)  .00698(9)  -.24246(5)  .05860(19) Uani d . 1 . . Cs
  Zn  .0000  -.01403(13)  .01870(7)  .0252(2) Uani d S 1 . . Zn
  S1  .0000  .0396(3)  -.58343(18)  .0393(5) Uani d S 1 . . S
  S2  .0000  .5910(4)  -.7559(2)  .0447(6) Uani d S 1 . . S
  S3  .20691(15)  .5975(3)  -.4840(2)  .0531(5) Uani d . 1 . . S
  S4  .0000  -.4485(5)  -.2292(3)  .0598(8) Uani d S 1 . . S
  C1  .0000  .0180(12)  -.4587(8)  .034(2) Uani d S 1 . . C
  C2  .0000  .3522(13)  -.8181(6)  .0262(16) Uani d S 1 . . C
  C3  .2916(5)  .3683(9)  -.4842(5)  .0289(11) Uani d . 1 . . C
  C4  .0000  -.6535(14)  -.1485(7)  .0324(18) Uani d S 1 . . C
  N1  .0000  -.0006(12)  -.3733(7)  .049(2) Uani d S 1 . . N
  N2  .0000  .1811(12)  -.8603(5)  .0348(16) Uani d S 1 . . N
  N3  .3535(4)  .2081(8)  -.4833(5)  .0384(11) Uani d . 1 . . N
  N4  .0000  .1917(11)  -.0953(6)  .0366(17) Uani d S 1 . . N
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
  Ag  .0425(4)  .0341(3)  .0508(4)  .000  .000  .0023(4)
  Cs  .0327(2)  .0883(4)  .0548(3)  .0007(2)  .0041(3)  -.0086(2)
  Zn  .0252(5)  .0234(4)  .0270(5)  .000  .000  -.0003(5)
  S1  .0500(13)  .0324(9)  .0355(13)  .000  .000  -.0056(10)
  S2  .0794(17)  .0262(9)  .0285(12)  .000  .000  -.0039(9)
  S3  .0328(8)  .0328(7)  .0937(14)  .0102(7)  -.0153(11)  -.0175(10)
  S4  .082(2)  .0430(13)  .0546(19)  .000  .000  .0220(14)
  C1  .030(4)  .019(3)  .053(7)  .000  .000  .007(3)
  C2  .027(4)  .027(4)  .024(4)  .000  .000  -.002(3)
  C3  .024(2)  .033(3)  .030(3)  -.001(2)  -.001(3)  -.002(3)
  C4  .030(4)  .032(4)  .035(5)  .000  .000  .003(4)
  N1  .067(6)  .043(4)  .039(5)  .000  .000  .009(4)
  N2  .037(4)  .034(4)  .033(4)  .000  .000  -.004(3)
  N3  .032(2)  .037(2)  .046(3)  .006(2)  -.001(3)  .001(3)
  N4  .035(4)  .029(3)  .046(5)  .000  .000  .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
  Ag S1 . 2.582(2) yes
  Ag S3 . 2.5893(19) yes
  Ag S3 3 2.5893(19) yes
  Ag S2 . 2.668(3) yes
  Cs N1 . 3.081(6) yes
  Cs N4 . 3.388(5) yes
  Cs C4 1_565 3.462(6) yes
  Cs N2 2 3.492(4) yes
  Cs S1 2 3.6184(16) yes
  Cs N3 . 3.676(6) yes
  Cs S4 . 3.691(2) yes
  Cs C2 2 3.738(5) no
  Cs S2 2_565 3.7555(14) yes
  Cs N3 2 3.808(6) yes
  Cs C1 . 3.848(8) no
  Cs S3 1_545 4.039(3) no
  Zn N4 . 1.947(7) yes
  Zn N3 4_455 1.962(4) yes
  Zn N3 2 1.962(4) yes
  Zn N2 1_556 1.984(7) yes
  Zn Cs 3 4.3187(9) no
  Zn Cs 2 4.3248(9) no
  Zn Cs 4_455 4.3248(9) no
  S1 C1 . 1.673(11) yes
  S1 Cs 4_454 3.6184(16) no
  S1 Cs 2_554 3.6184(16) no
  S2 C2 . 1.631(8) no
  S2 Cs 2_564 3.7555(14) no
  S2 Cs 4_464 3.7555(14) no
  S3 C3 . 1.633(5) no
  S3 Cs 1_565 4.039(3) no
  S4 C4 . 1.617(9) no
  S4 Cs 3 3.691(2) no
  S4 Cs 3_545 4.086(2) no
  S4 Cs 1_545 4.086(2) no
  C1 N1 . 1.149(15) no
  C1 Cs 3 3.848(8) no
  C2 N2 . 1.153(10) no
  C2 Cs 4_454 3.738(5) no
  C2 Cs 2_554 3.738(5) no
  C3 N3 . 1.158(6) no
  C4 N4 1_545 1.155(11) no
  C4 Cs 3_545 3.462(6) no
  C4 Cs 1_545 3.462(6) no
  N1 Cs 3 3.081(6) no
  N2 Zn 1_554 1.984(7) no
  N2 Cs 2_554 3.492(4) no
  N2 Cs 4_454 3.492(4) no
  N3 Zn 2_554 1.962(4) no
  N3 Cs 2_554 3.808(6) no
  N4 C4 1_565 1.155(11) no
  N4 Cs 3 3.388(5) no
_cod_database_code 2012412