#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/00/8100008.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_8100008
loop_
_publ_author_name
'Biesemeier, Frank'
'Harms, Klaus'
'Müller, Ulrich'
_publ_section_title
;
Crystal structure of sodium 4-azidobenzenesulfonate, Na[N₃C₆H₄SO₃]
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              37
_journal_page_last               38
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'Na [O3 S C6 H4 N3]'
_chemical_formula_sum            'C6 H4 N3 Na O3 S'
_chemical_formula_weight         221.17
_chemical_name_common
;
Sodium p-azidobenzenesulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.061(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.816(1)
_cell_length_b                   8.3131(7)
_cell_length_c                   5.9366(5)
_cell_measurement_temperature    193(2)
_cell_volume                     878.0(1)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.673
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100008
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na Na 0.01939(3) 0.31584(6) 0.63140(9) 0.0202(2) Uani 1 4 e d . . .
S S 0.100911(18) 0.50517(4) 0.13159(5) 0.0171(1) Uani 1 4 e d . . .
O1 O 0.08021(5) 0.6705(1) 0.0784(2) 0.0217(2) Uani 1 4 e d . . .
O2 O 0.09841(6) 0.3971(1) -0.0600(2) 0.0251(2) Uani 1 4 e d . . .
O3 O 0.05554(5) 0.4446(1) 0.3120(2) 0.0215(2) Uani 1 4 e d . . .
C1 C 0.19503(8) 0.5044(2) 0.2422(2) 0.0211(3) Uani 1 4 e d . . .
C2 C 0.24944(9) 0.4166(2) 0.1378(3) 0.0315(4) Uani 1 4 e d . . .
C3 C 0.32231(9) 0.4137(2) 0.2323(3) 0.0379(4) Uani 1 4 e d . . .
C4 C 0.33990(9) 0.49715(19) 0.4296(3) 0.0326(4) Uani 1 4 e d . . .
C5 C 0.28551(9) 0.5851(2) 0.5333(3) 0.0351(4) Uani 1 4 e d . . .
C6 C 0.21279(9) 0.58801(19) 0.4396(3) 0.0314(4) Uani 1 4 e d . . .
N1 N 0.41571(9) 0.4831(2) 0.5176(3) 0.0479(4) Uani 1 4 e d . . .
N2 N 0.43251(8) 0.5652(2) 0.6878(3) 0.0483(4) Uani 1 4 e d . . .
N3 N 0.45521(12) 0.6333(3) 0.8403(4) 0.0711(6) Uani 1 4 e d . . .
H2 H 0.2373(11) 0.360(2) 0.004(3) 0.041(5) Uiso 1 4 e d . . .
H3 H 0.3616(13) 0.358(3) 0.153(4) 0.052(6) Uiso 1 4 e d . . .
H5 H 0.2961(12) 0.642(3) 0.666(4) 0.051(6) Uiso 1 4 e d . . .
H6 H 0.1753(12) 0.652(2) 0.522(3) 0.045(5) Uiso 1 4 e 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
Na O1 2.434(1) 2_545 ?
Na O1 2.541(1) 3_566 ?
Na O2 2.349(1) 1_556 ?
Na O2 2.565(1) 4_566 ?
Na O3 2.299(1) . ?
Na O3 2.431(1) 3_566 ?
Na O3 2.485(1) 4_566 ?
S O1 1.454(1) . ?
S O2 1.448(1) . ?
S O3 1.465(1) . ?
S C1 1.768(2) . ?
N1 N2 1.242(2) . ?
N2 N3 1.125(3) . ?
C1 C2 1.386(2) . ?
C1 C6 1.385(2) . ?
C2 C3 1.387(2) . ?
C2 H2 0.94(2) . ?
C3 C4 1.383(2) . ?
C3 H3 0.98(2) . ?
C4 C5 1.384(2) . ?
C4 N1 1.427(2) . ?
C5 C6 1.383(2) . ?
C5 H5 0.93(2) . ?
C6 H6 1.00(2) . ?
