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#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/54/17/1541794.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_1541794
loop_
_publ_author_name
'Moers, O.'
'Latorre, V.'
'Nagel, K.H.'
'Blaschette, A.'
'Jones, P.G.'
_publ_section_title
;
 Polysulfonylamine. CLX. Kristallstrukturen von
 Metall-di(methansulfonyl)amiden.10. Die dreidimensionalen
 Koordinationspolymere M((C H3 S O2)2 N) mit M = Kalium, Rubidium, Caesium
 (isotype Strukturen fuer M = K, Rb)
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              83
_journal_page_last               90
_journal_volume                  629
_journal_year                    2003
_chemical_formula_sum            'C2 H6 Cs N O4 S2'
_chemical_name_systematic        'Cs ((C H3 (S O2))2 N)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.775
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4317
_cell_length_b                   10.4442
_cell_length_c                   10.1103
_cell_volume                     832.448
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Moers_ZAACAB_2003_454.cif
_cod_data_source_block           C2H6Cs1N1O4S2
_cod_original_cell_volume        832.4476
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'C2 H6 Cs1 N1 O4 S2'
_cod_database_code               1541794
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
S2 S+6 0.24599 0.23953 0.24542 1 0.0
H5 H+1 0.4134 0.0623 0.3175 1 0.0
O1 O-2 0.6339 0.35184 0.14638 1 0.0
H3 H+1 0.2302 0.2931 -0.077 1 0.0
C1 C-4 0.344 0.3287 -0.0567 1 0.0
H2 H+1 0.3375 0.4223 -0.0607 1 0.0
O3 O-2 0.162 0.31832 0.31824 1 0.0
H6 H+1 0.2629 0.0603 0.3792 1 0.0
H4 H+1 0.4247 0.1501 0.4503 1 0.0
O4 O-2 0.13463 0.18081 0.11479 1 0.0
O2 O-2 0.4928 0.14198 0.10798 1 0.0
C2 C-4 0.3481 0.1141 0.3609 1 0.0
S1 S+6 0.47718 0.28033 0.11329 1 0.0
Cs1 Cs+1 0.692774 0.525697 0.414343 1 0.0
H1 H+1 0.3901 0.2974 -0.1271 1 0.0
N1 N-3 0.3914 0.32543 0.22278 1 0.0
