#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/30/2013078.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_2013078
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i161
_journal_page_last  i163
_publ_section_title
;
Polymorphism in Cs[AgZn(SCN)~4~]
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'G\"une\,s, Minna'
  'Valkonen, Jussi'
_chemical_name_common
;
caesium silver zinc tetrathioyanate
;
_chemical_formula_sum  'C4 Ag Cs N4 S4 Zn'
_chemical_formula_structural  'Cs [Ag Zn (S C N)4]'
_chemical_formula_iupac  'Cs [Ag Zn (S C N)4]'
_chemical_formula_weight  538.47
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  13.964(2)
_cell_length_b  14.851(2)
_cell_length_c  13.389(2)
_cell_angle_alpha  90
_cell_angle_beta  113.350(10)
_cell_angle_gamma  90
_cell_volume  2549.2(7)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.806
_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
  Ag1 -0.0768(6) 0.4945(3) 0.1098(4) 0.0850(14) Uani d P 0.36(2) . . Ag
  Ag2 -0.1285(6) 0.4878(5) 0.0490(10) 0.102(2) Uani d P 0.26(2) . . Ag
  Ag3 -0.0721(4) 0.4932(3) 0.0545(6) 0.0694(12) Uani d P 0.38(3) . . Ag
  Cs1 0.13009(5) 0.16177(5) 0.15826(6) 0.0775(3) Uani d . 1 . . Cs
  Zn1 0.38575(7) 0.33058(6) 0.31512(7) 0.0445(3) Uani d . 1 . . Zn
  S1 0.3410(2) 0.14476(16) 0.01544(19) 0.0755(8) Uani d . 1 . . S
  S2 0.4008(2) 0.16715(16) 0.6190(2) 0.0711(7) Uani d . 1 . . S
  S3 0.11573(19) 0.54139(16) 0.1738(2) 0.0743(8) Uani d . 1 . . S
  S4 0.63549(19) 0.55862(16) 0.4191(2) 0.0700(7) Uani d . 1 . . S
  C1 0.3674(5) 0.2051(5) 0.1246(7) 0.0366(18) Uani d . 1 . . C
  C2 0.3882(6) 0.2164(5) 0.5048(7) 0.042(2) Uani d . 1 . . C
  C3 0.1967(6) 0.4576(6) 0.2197(6) 0.044(2) Uani d . 1 . . C
  C4 0.5574(6) 0.4734(6) 0.3920(6) 0.045(2) Uani d . 1 . . C
  N1 0.3802(5) 0.2493(4) 0.1978(5) 0.0463(18) Uani d . 1 . . N
  N2 0.3810(7) 0.2527(4) 0.4299(7) 0.072(3) Uani d . 1 . . N
  N3 0.2572(6) 0.4016(5) 0.2523(5) 0.0579(19) Uani d . 1 . . N
  N4 0.5027(6) 0.4127(5) 0.3762(6) 0.060(2) Uani d . 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
  Ag1 0.092(4) 0.0418(14) 0.137(4) 0.0003(18) 0.062(4) -0.003(3)
  Ag2 0.158(7) 0.034(2) 0.112(7) 0.007(4) 0.052(6) 0.009(3)
  Ag3 0.076(3) 0.0406(14) 0.076(3) 0.0116(17) 0.015(2) -0.0047(17)
  Cs1 0.0517(4) 0.0887(5) 0.0905(5) -0.0022(3) 0.0265(3) 0.0262(4)
  Zn1 0.0572(6) 0.0309(5) 0.0429(5) 0.0003(5) 0.0173(5) 0.0008(4)
  S1 0.105(2) 0.0550(14) 0.0451(14) 0.0266(14) 0.0074(14) -0.0104(12)
  S2 0.120(2) 0.0471(13) 0.0518(14) -0.0037(14) 0.0400(15) 0.0054(12)
  S3 0.0591(16) 0.0415(13) 0.108(2) 0.0117(12) 0.0176(15) -0.0055(14)
  S4 0.0658(16) 0.0474(13) 0.099(2) -0.0106(12) 0.0355(15) -0.0165(14)
  C1 0.033(4) 0.027(4) 0.047(5) -0.002(3) 0.013(4) 0.000(4)
  C2 0.049(5) 0.023(4) 0.055(6) 0.001(4) 0.023(5) -0.003(4)
  C3 0.044(5) 0.058(5) 0.036(5) -0.002(4) 0.022(4) 0.003(4)
  C4 0.048(5) 0.053(5) 0.031(5) 0.007(4) 0.014(4) -0.015(4)
  N1 0.055(4) 0.035(4) 0.046(5) -0.003(3) 0.017(4) -0.007(4)
  N2 0.126(8) 0.033(4) 0.067(6) 0.013(4) 0.050(6) 0.009(4)
  N3 0.068(5) 0.069(5) 0.040(4) 0.024(4) 0.025(4) 0.015(4)
  N4 0.064(5) 0.057(5) 0.060(5) -0.015(4) 0.024(4) -0.016(4)
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
  Ag1 Ag2 . 0.853(9) no
  Ag2 Ag3 . 0.766(10) no
  Ag1 Ag3 . 0.770(5) no
  Ag1 S2 8_455 2.430(5) yes
  Ag1 S3 . 2.573(8) yes
  Ag1 S1 3_455 2.598(6) yes
  Ag2 S1 3_455 2.381(8) yes
  Ag2 S2 8_455 2.457(8) yes
  Ag3 S1 3_455 2.512(5) yes
  Ag3 S3 . 2.573(7) yes
  Ag3 S2 8_455 2.612(6) yes
  Ag3 S3 5_565 2.916(8) yes
  Cs1 N1 . 3.564(7) no
  Cs1 C1 . 3.575(7) no
  Cs1 N4 8_455 3.651(8) no
  Cs1 C2 8_455 3.662(8) no
  Cs1 C4 4_545 3.706(8) no
  Cs1 S4 4_545 3.759(3) no
  Cs1 S4 3_445 3.787(3) no
  Cs1 S3 4_545 3.811(3) no
  Cs1 S1 7 3.817(3) no
  Cs1 C3 4_545 3.819(8) no
  Cs1 N2 8_455 3.825(8) no
  Cs1 C4 8_455 3.861(8) no
  Zn1 N4 . 1.940(7) yes
  Zn1 N2 . 1.945(8) yes
  Zn1 N1 . 1.958(7) yes
  Zn1 N3 . 1.961(7) yes
  S1 C1 . 1.627(9) yes
  S2 C2 . 1.640(9) yes
  S2 Cs1 8_556 3.955(3) no
  S3 C3 . 1.628(9) yes
  S4 C4 . 1.615(9) yes
  C1 N1 . 1.133(9) yes
  C2 N2 . 1.108(9) yes
  C3 N3 . 1.142(9) yes
  C4 N4 . 1.146(9) yes
_cod_database_code 2013078