#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013841.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_2013841
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  i3
_journal_page_last  i6
_publ_section_title
;
(NH~4~)~4~Cd(HSe^IV^O~3~)~2~(Se^VI^O~4~)~2~: a new structure type with
kr\"ohnkite-like chains
;
loop_
_publ_author_name
  'Kolitsch, Uwe'
_chemical_name_common  'ammonium cadmium selenite selenate'
_chemical_formula_moiety  '4N H4 + , Cd 2+ , 2H Se O3 - , 2Se O4 2-'
_chemical_formula_sum  'Cd H18 N4 O14 Se4'
_chemical_formula_structural  '(N H4)4 Cd (H Se O3)2 (Se O4)2'
_chemical_formula_iupac  '(N H4)4 Cd (H Se O3)2 (Se O4)2'
_chemical_formula_weight  726.42
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  5.7910(10)
_cell_length_b  7.4110(10)
_cell_length_c  10.736(2)
_cell_angle_alpha  90.05(3)
_cell_angle_beta  105.02(3)
_cell_angle_gamma  112.61(3)
_cell_volume  408.20(17)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.955
_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
  Cd 0.0000 1.0000 1.0000 0.01992(15) Uani d S 1 . . Cd
  Se1 -0.30508(8) 0.66588(6) 0.70424(4) 0.01855(15) Uani d . 1 . . Se
  Se2 -0.44491(9) 0.95670(6) 1.17649(4) 0.01930(15) Uani d . 1 . . Se
  N1 0.2256(10) 0.5281(7) 0.8977(5) 0.0313(10) Uani d D 1 . . N
  N2 -0.1594(10) 0.2294(7) 0.5369(5) 0.0328(10) Uani d D 1 . . N
  O1 -0.3238(8) 0.8566(6) 0.6377(4) 0.0402(9) Uani d . 1 . . O
  O2 -0.5896(7) 0.4829(6) 0.6614(4) 0.0352(8) Uani d . 1 . . O
  O3 -0.0842(7) 0.6066(6) 0.6666(4) 0.0362(9) Uani d . 1 . . O
  O4 -0.2218(7) 0.7089(5) 0.8639(3) 0.0306(8) Uani d . 1 . . O
  O5 -0.7602(7) 0.8285(5) 1.1036(4) 0.0329(8) Uani d . 1 . . O
  O6 -0.3077(7) 0.8426(5) 1.1027(4) 0.0347(8) Uani d . 1 . . O
  O7 -0.3990(8) 0.8726(6) 1.3280(3) 0.0352(9) Uani d D 1 . . O
  H1 0.161(16) 0.558(13) 0.822(6) 0.08(3) Uiso d D 1 . . H
  H2 0.294(15) 0.635(9) 0.950(7) 0.07(2) Uiso d D 1 . . H
  H3 0.356(10) 0.519(10) 0.897(7) 0.04(2) Uiso d D 1 . . H
  H4 0.121(12) 0.424(8) 0.914(8) 0.06(2) Uiso d D 1 . . H
  H5 -0.125(17) 0.146(11) 0.593(7) 0.08(3) Uiso d D 1 . . H
  H6 -0.100(11) 0.346(7) 0.578(5) 0.031(16) Uiso d D 1 . . H
  H7 -0.022(10) 0.259(9) 0.511(6) 0.033(16) Uiso d D 1 . . H
  H8 -0.311(9) 0.210(9) 0.478(5) 0.034(16) Uiso d D 1 . . H
  H9 -0.418(17) 0.750(8) 1.339(8) 0.07(3) Uiso d D 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
  Cd 0.0193(2) 0.0198(2) 0.0218(3) 0.00794(18) 0.00735(18) 0.00340(18)
  Se1 0.0202(2) 0.0174(2) 0.0174(2) 0.00719(17) 0.00472(17) 0.00213(17)
  Se2 0.0208(2) 0.0166(2) 0.0192(2) 0.00605(17) 0.00579(17) 0.00228(17)
  N1 0.030(3) 0.031(3) 0.033(2) 0.012(2) 0.008(2) 0.005(2)
  N2 0.034(3) 0.027(2) 0.030(2) 0.005(2) 0.008(2) 0.000(2)
  O1 0.045(2) 0.030(2) 0.043(2) 0.0144(18) 0.0067(18) 0.0139(18)
  O2 0.0241(18) 0.035(2) 0.041(2) 0.0084(15) 0.0049(16) 0.0041(17)
  O3 0.031(2) 0.048(2) 0.041(2) 0.0230(18) 0.0171(17) 0.0053(19)
  O4 0.041(2) 0.0282(18) 0.0184(15) 0.0094(16) 0.0090(15) -0.0003(14)
  O5 0.0245(18) 0.0223(17) 0.044(2) 0.0076(14) -0.0003(16) 0.0034(16)
  O6 0.043(2) 0.0269(18) 0.044(2) 0.0132(17) 0.0309(18) 0.0051(17)
  O7 0.056(3) 0.034(2) 0.0196(17) 0.0248(19) 0.0059(17) 0.0083(16)
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
  Cd O6 . 2.275(3) yes
  Cd O6 2_577 2.275(3) ?
  Cd O4 . 2.309(4) yes
  Cd O4 2_577 2.309(4) ?
  Cd O5 2_477 2.311(3) ?
  Cd O5 1_655 2.311(3) yes
  Se1 O1 . 1.612(4) yes
  Se1 O2 . 1.629(4) yes
  Se1 O3 . 1.641(3) yes
  Se1 O4 . 1.651(3) yes
  Se2 O5 . 1.665(4) yes
  Se2 O6 . 1.678(3) yes
  Se2 O7 . 1.735(3) yes
  N1 H1 . 0.87(5) ?
  N1 H2 . 0.86(5) ?
  N1 H3 . 0.78(4) ?
  N1 H4 . 0.83(5) ?
  N2 H5 . 0.90(5) ?
  N2 H6 . 0.87(4) ?
  N2 H7 . 0.86(4) ?
  N2 H8 . 0.90(4) ?
  O7 H9 . 0.88(5) ?