#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/80/2008056.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_2008056
loop_
_publ_author_name
'Carter, Robert L.'
'Zompa, Leverett J.'
_publ_section_title
;
The Double-Anion Salts M₃[ZnCl₄]NO₃ (M = K⁺ and NH₄⁺)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              06
_journal_page_last               08
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'K3 [Zn Cl4] NO3'
_chemical_formula_moiety         'K3 (ZnCl4) (NO3)'
_chemical_formula_sum            'Cl4 K3 N O3 Zn'
_chemical_formula_weight         386.48
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.256(3)
_cell_length_b                   9.726(3)
_cell_length_c                   12.073(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1086.9(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.362
_exptl_crystal_density_meas      2.30(10)
_cod_database_code               2008056
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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
Zn 0.82026(6) 0.2500 0.40800(4) 0.02303(13) Uani d S 1 . . Zn
Cl1 1.03376(13) 0.25 0.50010(11) 0.0411(3) Uani d S 1 . . Cl
Cl2 0.87384(15) 0.25 0.22381(10) 0.0365(3) Uani d S 1 . . Cl
Cl3 0.69273(10) 0.05970(8) 0.44919(7) 0.0366(2) Uani d . 1 . . Cl
N 0.6568(4) 0.25 0.7294(3) 0.0242(7) Uani d S 1 . . N
O1 0.7861(4) 0.25 0.7584(3) 0.0362(8) Uani d S 1 . . O
O2 0.5942(3) 0.3614(3) 0.7124(2) 0.0359(6) Uani d . 1 . . O
K1 0.08386(11) 0.75 0.03730(8) 0.0280(2) Uani d S 1 . . K
K2 0.12267(9) 0.49576(8) 0.31771(6) 0.03523(18) Uani d . 1 . . K
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
Zn Cl3 . 2.2509(10) y
Zn Cl3 7_565 2.2509(10) ?
Zn Cl1 . 2.2676(14) y
Zn Cl2 . 2.2784(14) y
Zn K2 1_655 3.8388(12) ?
Zn K2 7_665 3.8388(12) ?
Zn K1 2_565 4.0532(16) ?
Zn K2 4 4.0600(11) ?
Zn K2 6_656 4.0600(11) ?
Cl1 K2 7_665 3.3525(14) ?
Cl1 K2 1_655 3.3525(14) ?
Cl1 K1 2_665 3.5677(19) ?
Cl1 K2 3_646 3.6123(14) ?
Cl1 K2 5_666 3.6123(14) ?
Cl2 K1 5_665 3.1765(17) ?
Cl2 K2 4 3.3719(15) ?
Cl2 K2 6_656 3.3719(15) ?
Cl2 K2 1_655 3.5076(15) ?
Cl2 K2 7_665 3.5076(15) ?
Cl3 K1 6_646 3.1804(12) ?
Cl3 K1 2_565 3.3334(15) ?
Cl3 K2 4 3.3309(14) ?
Cl3 K2 3_646 3.3505(14) ?
N O2 7_565 1.246(3) ?
N O2 . 1.246(3) y
N O1 . 1.247(5) y
N K1 2_565 3.216(4) ?
N K2 3_646 3.256(3) ?
N K2 5_666 3.256(3) ?
O1 K1 5_666 2.744(4) ?
O1 K2 3_646 2.770(2) ?
O1 K2 5_666 2.770(2) ?
O2 K2 2_565 2.752(3) ?
O2 K1 2_565 2.892(3) ?
O2 K2 5_666 2.988(3) ?
K1 O1 5_666 2.744(4) ?
K1 O2 8_665 2.892(3) ?
K1 O2 2_564 2.892(3) ?
K1 Cl2 5_665 3.1765(17) ?
K1 Cl3 4_455 3.1804(12) ?
K1 Cl3 6_566 3.1804(12) ?
K1 N 2_564 3.216(4) ?
K1 Cl3 8_665 3.3334(15) ?
K1 Cl3 2_564 3.3334(15) ?
K1 Cl1 2_664 3.5677(19) ?
K1 Zn 2_564 4.0532(16) ?
K1 K2 7_575 4.2077(13) ?
K2 O2 2_564 2.752(3) ?
K2 O1 5_666 2.770(2) ?
K2 O2 5_666 2.988(3) ?
K2 N 5_666 3.256(3) ?
K2 Cl3 4_455 3.3309(14) ?
K2 Cl3 3_656 3.3505(14) ?
K2 Cl1 1_455 3.3525(14) ?
K2 Cl2 6_556 3.3719(15) ?
K2 Cl2 1_455 3.5076(15) ?
K2 Cl1 5_666 3.6123(14) ?
K2 Zn 1_455 3.8388(12) ?
K2 Zn 6_556 4.0600(11) ?
