#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100839.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_8100839
loop_
_publ_author_name
'Kolev, Tsonko'
'Kleb, Dirk Christian'
'Denitsa, Yancheva'
'Schürmann, Markus'
'Preut, Hans'
'Bleckmann, Paul'
_publ_section_title
;
Crystal structure of cesium 4,6-dinitroresorcinolate, CsC₆H₃O₂
(NO₃)₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              63
_journal_page_last               64
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C6 H3 Cs N2 O6'
_chemical_formula_sum            'C6 H3 Cs N2 O6'
_chemical_formula_weight         332.01
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.183(13)
_cell_angle_beta                 111.815(16)
_cell_angle_gamma                107.638(15)
_cell_formula_units_Z            2
_cell_length_a                   7.1141(16)
_cell_length_b                   7.5721(10)
_cell_length_c                   9.3142(16)
_cell_measurement_temperature    291(1)
_cell_volume                     437.39(17)
_diffrn_ambient_temperature      291(2)
_exptl_crystal_density_diffrn    2.521
_cod_database_code               8100839
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs Cs 0.27477(3) 0.88625(2) 0.594525(18) 0.03642(9) Uani 1 d . . .
C1 C 0.2554(4) 0.4389(3) 0.2312(3) 0.0252(4) Uani 1 d . . .
C2 C 0.2863(4) 0.6333(3) 0.2077(3) 0.0273(5) Uani 1 d . . .
C3 C 0.2836(4) 0.6650(4) 0.0560(3) 0.0283(5) Uani 1 d . . .
H3 H 0.293(5) 0.786(5) 0.033(4) 0.036(8) Uiso 1 d . . .
C4 C 0.2509(4) 0.5283(3) -0.0586(3) 0.0254(4) Uani 1 d . . .
C5 C 0.2241(4) 0.3410(3) -0.0268(3) 0.0250(4) Uani 1 d . . .
C6 C 0.2286(4) 0.3017(3) 0.1181(3) 0.0261(5) Uani 1 d . . .
H6 H 0.216(5) 0.184(5) 0.135(4) 0.035(8) Uiso 1 d . . .
N1 N 0.2432(4) 0.3780(3) 0.3736(2) 0.0309(4) Uani 1 d . . .
O11 O 0.2464(6) 0.2200(4) 0.3958(3) 0.0610(7) Uani 1 d . . .
O12 O 0.2248(5) 0.4804(3) 0.4674(3) 0.0520(6) Uani 1 d . . .
O2 O 0.3133(4) 0.7644(3) 0.3061(2) 0.0413(5) Uani 1 d . . .
O4 O 0.2468(4) 0.5741(3) -0.1978(2) 0.0363(4) Uani 1 d . . .
H4 H 0.233(8) 0.486(7) -0.248(6) 0.067(15) Uiso 1 d . . .
N5 N 0.1929(4) 0.1937(3) -0.1387(3) 0.0313(4) Uani 1 d . . .
O51 O 0.1730(4) 0.2236(3) -0.2747(2) 0.0393(4) Uani 1 d . . .
O52 O 0.1885(5) 0.0378(3) -0.1041(3) 0.0495(6) Uani 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs O2 2.942(2) . ?
Cs O2 3.089(2) 2_676 ?
Cs O4 3.117(2) 1_556 ?
Cs O12 3.118(2) . ?
Cs O51 3.174(2) 1_566 ?
Cs O11 3.200(2) 1_565 ?
Cs O51 3.296(2) 2_565 ?
Cs O52 3.322(2) 1_566 ?
Cs O11 3.584(4) 2_566 ?
Cs O12 3.611(3) 2_566 ?
Cs N5 3.659(2) 1_566 ?
Cs O11 3.701(3) 2_666 ?
C1 C6 1.369(3) . ?
C1 N1 1.445(3) . ?
C1 C2 1.459(3) . ?
C2 O2 1.243(3) . ?
C2 C3 1.436(3) . ?
C2 Cs 3.835(3) 2_676 ?
C3 C4 1.360(3) . ?
C3 H3 0.94(4) . ?
C4 O4 1.347(3) . ?
C4 C5 1.430(3) . ?
C5 C6 1.384(3) . ?
C5 N5 1.403(3) . ?
C6 H6 0.89(4) . ?
N1 O12 1.215(3) . ?
N1 O11 1.227(3) . ?
N1 Cs 3.749(2) 2_566 ?
O11 Cs 3.200(2) 1_545 ?
O11 Cs 3.584(4) 2_566 ?
O11 Cs 3.701(3) 2_666 ?
O12 Cs 3.611(3) 2_566 ?
O2 Cs 3.089(2) 2_676 ?
O4 Cs 3.117(2) 1_554 ?
O4 H4 0.76(5) . ?
N5 O52 1.230(3) . ?
N5 O51 1.258(3) . ?
N5 Cs 3.659(2) 1_544 ?
O51 Cs 3.174(2) 1_544 ?
O51 Cs 3.296(2) 2_565 ?
O52 Cs 3.322(2) 1_544 ?
