#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2013077.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_2013077
_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           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
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+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  9.0398(2)
_cell_length_b  16.6679(4)
_cell_length_c  9.0973(2)
_cell_angle_alpha  90
_cell_angle_beta  98.1900(10)
_cell_angle_gamma  90
_cell_volume  1356.75(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.636
_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 0.07831(8) 0.73943(4) 0.84108(9) 0.0740(3) Uani d . 1 . . Ag
  Cs1 0.10708(7) 0.62465(5) 0.35534(8) 0.0854(3) Uani d . 1 . . Cs
  Zn1 0.59170(9) 0.55282(5) 0.78725(9) 0.0446(3) Uani d . 1 . . Zn
  S1 0.7147(2) 0.62710(11) 0.3231(2) 0.0476(5) Uani d . 1 . . S
  S2 0.0707(2) 0.59366(12) 0.7472(3) 0.0606(6) Uani d . 1 . . S
  S3 0.8999(3) 0.74826(13) 1.0501(2) 0.0588(5) Uani d . 1 . . S
  S4 0.6481(3) 0.28110(12) 0.9130(2) 0.0605(6) Uani d . 1 . . S
  C1 0.6834(7) 0.5895(4) 0.4815(8) 0.0427(16) Uani d . 1 . . C
  C2 0.2513(8) 0.5819(4) 0.7568(8) 0.0424(16) Uani d . 1 . . C
  C3 0.7876(8) 0.6795(4) 0.9696(8) 0.0459(17) Uani d . 1 . . C
  C4 0.6380(8) 0.3765(5) 0.8828(7) 0.0440(16) Uani d . 1 . . C
  N1 0.6612(8) 0.5620(4) 0.5918(8) 0.0640(18) Uani d . 1 . . N
  N2 0.3773(8) 0.5739(4) 0.7614(7) 0.0530(15) Uani d . 1 . . N
  N3 0.7052(8) 0.6324(4) 0.9124(8) 0.0611(17) Uani d . 1 . . N
  N4 0.6376(7) 0.4441(4) 0.8593(7) 0.0574(17) 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 0.0744(5) 0.0433(4) 0.1114(6) -0.0092(3) 0.0374(4) -0.0145(3)
  Cs1 0.0593(4) 0.1161(6) 0.0834(5) -0.0081(3) 0.0182(3) 0.0110(4)
  Zn1 0.0468(5) 0.0385(5) 0.0491(5) -0.0015(4) 0.0093(4) 0.0030(4)
  S1 0.0530(11) 0.0465(10) 0.0451(10) 0.0044(8) 0.0130(8) -0.0038(8)
  S2 0.0457(11) 0.0469(11) 0.0872(16) 0.0025(9) 0.0030(10) -0.0149(10)
  S3 0.0654(13) 0.0599(13) 0.0518(12) -0.0159(10) 0.0109(9) -0.0133(9)
  S4 0.0680(13) 0.0399(11) 0.0689(14) 0.0022(9) -0.0060(10) 0.0112(9)
  C1 0.036(4) 0.039(4) 0.053(4) 0.002(3) 0.006(3) -0.004(3)
  C2 0.050(4) 0.032(4) 0.045(4) 0.003(3) 0.005(3) -0.002(3)
  C3 0.050(4) 0.047(4) 0.044(4) 0.004(4) 0.016(3) 0.000(3)
  C4 0.045(4) 0.048(5) 0.037(4) 0.002(3) -0.001(3) 0.004(3)
  N1 0.068(5) 0.073(5) 0.053(4) -0.005(4) 0.017(3) 0.005(4)
  N2 0.055(4) 0.044(4) 0.061(4) 0.002(3) 0.011(3) -0.001(3)
  N3 0.067(4) 0.062(4) 0.056(4) -0.013(4) 0.013(3) -0.008(3)
  N4 0.060(4) 0.043(4) 0.064(4) 0.000(3) -0.006(3) 0.009(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
  Ag1 S1 4_576 2.5600(19) yes
  Ag1 S2 . 2.573(2) yes
  Ag1 S3 1_455 2.667(2) yes
  Ag1 S4 2_556 2.944(2) yes
  Cs1 C4 3_666 3.380(7) no
  Cs1 N4 3_666 3.426(7) no
  Cs1 S1 1_455 3.517(2) no
  Cs1 S3 4_575 3.647(2) no
  Cs1 S2 . 3.663(3) no
  Cs1 C3 4_575 3.730(7) no
  Cs1 S3 1_454 3.739(2) no
  Cs1 N1 3_666 3.743(8) no
  Cs1 C2 . 3.767(7) no
  Cs1 S4 3_666 3.855(2) no
  Cs1 S2 3_566 4.033(2) no
  Zn1 N3 . 1.943(7) yes
  Zn1 N4 . 1.951(7) yes
  Zn1 N2 . 1.951(7) yes
  Zn1 N1 . 1.975(7) yes
  S1 C1 . 1.633(8) yes
  S1 Ag1 4_675 2.5600(19) no
  S1 Cs1 1_655 3.517(2) no
  S2 C2 . 1.634(8) yes
  S3 C3 . 1.634(8) yes
  S3 Ag1 1_655 2.667(2) no
  S3 Cs1 4_676 3.647(2) no
  S4 C4 . 1.614(8) yes
  S4 Ag1 2_546 2.944(2) no
  C1 N1 . 1.146(9) yes
  C2 N2 . 1.141(9) yes
  C3 N3 . 1.153(10) yes
  C3 Cs1 4_676 3.730(7) no
  C4 N4 . 1.148(9) yes
_cod_database_code 2013077