data_2008877
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1393
_journal_page_last  1395
_publ_section_title
;
Zinc cadmium thiocyanate (ZCTC)
;
loop_
_publ_author_name
  'Tian, Yu-Peng'
  'Yu, Wen-Tao'
  'Fang, Qi'
  'Wang, Xin-Qiang'
  'Yuan, Duo-Rong'
  'Xu, Dong'
  'Jiang, Min-Hua'
_chemical_formula_moiety  'C4 Cd N4 S4 Zn'
_chemical_formula_sum  'C4 Cd N4 S4 Zn'
_chemical_formula_iupac  'Zn Cd (S C N)4'
_chemical_formula_weight  410.09
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I -4'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  'y, -x, -z'
  '-y, x, -z'
  'x+1/2, y+1/2, z+1/2'
  '-x+1/2, -y+1/2, z+1/2'
  'y+1/2, -x+1/2, -z+1/2'
  '-y+1/2, x+1/2, -z+1/2'
_cell_length_a  11.135(2)
_cell_length_b  11.135(2)
_cell_length_c  4.3760(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  542.6(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.510
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.028
_refine_ls_wR_factor_obs  0.093
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
  Cd1 0 0 0 0.0318(2) Uani d S 1 . Cd
  Zn1 0 0.5 0.25 0.0305(3) Uani d S 1 . Zn
  S1 -0.12450(11) 0.15280(11) -0.3029(3) 0.0340(3) Uani d . 1 . S
  C1 -0.0783(4) 0.2734(4) -0.1177(11) 0.0298(8) Uani d . 1 . C
  N1 -0.0480(4) 0.3596(3) 0.0064(13) 0.0385(8) 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
  Cd1 0.0245(2) 0.0245(2) 0.0464(4) 0.000 0.000 0.000
  Zn1 0.0241(3) 0.0241(3) 0.0432(6) 0.000 0.000 0.000
  S1 0.0336(5) 0.0269(5) 0.0416(6) 0.0017(4) -0.0075(5) -0.0012(4)
  C1 0.025(2) 0.025(2) 0.040(2) 0.0022(13) 0.001(2) 0.006(2)
  N1 0.038(2) 0.0274(15) 0.050(2) 0.0006(14) -0.003(2) 0.001(2)
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
  Cd1 S1 3 2.5640(12) yes
  Cd1 S1 4 2.5640(12) yes
  Cd1 S1 . 2.5640(12) yes
  Cd1 S1 2 2.5640(12) yes
  Zn1 N1 . 1.967(5) yes
  Zn1 N1 8 1.967(5) yes
  Zn1 N1 2_565 1.967(5) yes
  Zn1 N1 7_455 1.967(5) yes
  S1 C1 . 1.651(5) yes
  C1 N1 . 1.153(6) yes