#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/06/7100685.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_7100685
loop_
_publ_author_name
'Spencer Williams'
'Emma Denehy'
'Jonathan M. White'
_publ_section_title
;
Ground state structures of sulfate monoesters and
sulfamates reveal similar reaction coordinates for sulfuryl and sulfamyl
transfer
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513712h
_journal_year                    2006
_chemical_formula_sum            'C6 H6 N2 O5 S'
_chemical_formula_weight         218.19
_chemical_name_common            '3-nitrophenyl sulfamate'
_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                 116.410(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8417(13)
_cell_length_b                   8.2431(10)
_cell_length_c                   10.2599(13)
_cell_measurement_temperature    130(2)
_cell_volume                     821.22(17)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    1.765
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100685
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.96356(3) 0.22797(4) 0.05240(4) 0.01549(13) Uani 1 1 d . . .
O1 O 0.80621(11) 0.17043(13) -0.03255(11) 0.0197(2) Uani 1 1 d . . .
O2 O 0.99015(12) 0.28618(13) -0.06369(12) 0.0207(3) Uani 1 1 d . . .
O4 O 0.70298(13) -0.40196(14) 0.02958(13) 0.0288(3) Uani 1 1 d . . .
O3 O 1.04176(11) 0.09782(12) 0.14240(11) 0.0201(2) Uani 1 1 d . . .
O5 O 0.60631(14) -0.39522(16) 0.17375(15) 0.0356(3) Uani 1 1 d . . .
N2 N 0.65992(13) -0.32836(17) 0.10477(14) 0.0229(3) Uani 1 1 d . . .
C2 C 0.73734(14) -0.07580(19) 0.03872(15) 0.0182(3) Uani 1 1 d . . .
H2 H 0.7733 -0.1365 -0.0154 0.022 Uiso 1 1 calc R . .
C1 C 0.74677(14) 0.09121(19) 0.04720(15) 0.0181(3) Uani 1 1 d . . .
C6 C 0.69389(15) 0.1819(2) 0.12408(17) 0.0232(3) Uani 1 1 d . . .
H6 H 0.7004 0.2969 0.1266 0.028 Uiso 1 1 calc R . .
C4 C 0.62018(15) -0.0661(2) 0.19293(16) 0.0231(3) Uani 1 1 d . . .
H4 H 0.5776 -0.1212 0.2435 0.028 Uiso 1 1 calc R . .
C3 C 0.67288(14) -0.15084(19) 0.11288(15) 0.0193(3) Uani 1 1 d . . .
N1 N 0.97130(14) 0.37433(17) 0.15446(16) 0.0209(3) Uani 1 1 d . . .
C5 C 0.63103(16) 0.1016(2) 0.19750(18) 0.0259(4) Uani 1 1 d . . .
H5 H 0.5950 0.1622 0.2515 0.031 Uiso 1 1 calc R . .
H1B H 0.975(2) 0.352(3) 0.232(3) 0.036(6) Uiso 1 1 d . . .
H1A H 0.937(2) 0.458(3) 0.117(3) 0.036(6) Uiso 1 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
S1 O3 1.4234(11) . ?
S1 O2 1.4274(11) . ?
S1 N1 1.5751(13) . ?
S1 O1 1.6038(11) . ?
O1 C1 1.4072(17) . ?
O4 N2 1.2254(18) . ?
O5 N2 1.2282(18) . ?
N2 C3 1.469(2) . ?
C2 C1 1.380(2) . ?
C2 C3 1.387(2) . ?
C1 C6 1.383(2) . ?
C6 C5 1.388(2) . ?
C4 C3 1.381(2) . ?
C4 C5 1.386(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8234775
