#------------------------------------------------------------------------------
#$Date: 2011-03-31 14:48:06 +0300 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2202494.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_2202494
loop_
_publ_author_name
'Vembu, Nagarajan'
'Nallu, Maruthai'
'Spencer, Elinor C.'
'Howard, Judith A. K.'
_publ_section_title
;
8-Quinolyl 3-nitrobenzenesulfonate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1379
_journal_page_last               o1382
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C15 H10 N2 O5 S'
_chemical_formula_moiety         'C15 H10 N2 O5 S'
_chemical_formula_sum            'C15 H10 N2 O5 S'
_chemical_formula_weight         330.31
_chemical_melting_point          430.0(10)
_chemical_name_common            '8-Quinolyl m-nitrobenzene sulfonate'
_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
_cell_angle_beta                 100.132(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.6001(6)
_cell_length_b                   23.0681(16)
_cell_length_c                   13.9192(9)
_cell_measurement_temperature    120(2)
_cell_volume                     2718.3(3)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.614
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '429-431' was changed to '430.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2202494
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_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
C1 0.8324(2) 0.51014(9) 0.90468(13) 0.0196(4) Uani d . 1 . . C
C2 0.8705(2) 0.45883(9) 0.86385(14) 0.0186(4) Uani d . 1 . . C
H2 0.842(2) 0.4228(9) 0.8887(13) 0.022 Uiso d . 1 . . H
C3 0.9590(2) 0.46250(8) 0.78987(13) 0.0162(4) Uani d . 1 . . C
C4 1.0103(2) 0.51547(9) 0.75948(14) 0.0195(4) Uani d . 1 . . C
H4 1.074(2) 0.5176(8) 0.7093(14) 0.023 Uiso d . 1 . . H
C5 0.9710(2) 0.56585(9) 0.80393(15) 0.0225(5) Uani d . 1 . . C
H5 1.007(2) 0.6027(9) 0.7842(14) 0.027 Uiso d . 1 . . H
C6 0.8800(2) 0.56381(9) 0.87640(15) 0.0230(5) Uani d . 1 . . C
H6 0.849(2) 0.5988(9) 0.9076(14) 0.028 Uiso d . 1 . . H
C7 1.1130(2) 0.30928(8) 0.83009(13) 0.0158(4) Uani d . 1 . . C
C8 1.1749(2) 0.27127(9) 0.77273(14) 0.0183(4) Uani d . 1 . . C
H8 1.225(2) 0.2844(8) 0.7211(14) 0.022 Uiso d . 1 . . H
C9 1.1678(2) 0.21149(9) 0.79134(15) 0.0206(4) Uani d . 1 . . C
H9 1.209(2) 0.1853(9) 0.7486(14) 0.025 Uiso d . 1 . . H
C10 1.0995(2) 0.19208(9) 0.86662(14) 0.0198(4) Uani d . 1 . . C
H10 1.097(2) 0.1512(9) 0.8802(14) 0.024 Uiso d . 1 . . H
C11 1.0341(2) 0.23112(8) 0.92675(13) 0.0177(4) Uani d . 1 . . C
C12 0.9632(2) 0.21327(9) 1.00636(14) 0.0212(5) Uani d . 1 . . C
H12 0.962(2) 0.1735(9) 1.0228(14) 0.025 Uiso d . 1 . . H
C13 0.9016(2) 0.25390(9) 1.05974(14) 0.0224(5) Uani d . 1 . . C
H13 0.852(2) 0.2427(8) 1.1148(15) 0.027 Uiso d . 1 . . H
C14 0.9088(2) 0.31264(9) 1.03393(14) 0.0204(4) Uani d . 1 . . C
H14 0.862(2) 0.3419(9) 1.0721(14) 0.025 Uiso d . 1 . . H
C15 1.0388(2) 0.29166(8) 0.90828(13) 0.0160(4) Uani d . 1 . . C
S1 0.99733(6) 0.39803(2) 0.73114(3) 0.01685(11) Uani d . 1 . . S
N1 0.7359(2) 0.50669(8) 0.98294(12) 0.0273(4) Uani d . 1 . . N
N2 0.97490(19) 0.33219(7) 0.96164(11) 0.0183(4) Uani d . 1 . . N
O1 0.69341(19) 0.55219(7) 1.01525(11) 0.0413(4) Uani d . 1 . . O
O2 0.7048(2) 0.45857(7) 1.01087(11) 0.0412(4) Uani d . 1 . . O
O3 0.86002(15) 0.36216(5) 0.71618(9) 0.0207(3) Uani d . 1 . . O
O4 1.07176(16) 0.41200(6) 0.65044(9) 0.0247(3) Uani d . 1 . . O
O5 1.12583(15) 0.36961(5) 0.81393(9) 0.0181(3) Uani d . 1 . . O
C16 0.5212(2) 0.75457(9) 0.52266(13) 0.0186(4) Uani d . 1 . . C
C17 0.4825(2) 0.70577(9) 0.57011(14) 0.0182(4) Uani d . 1 . . C
H17 0.508(2) 0.6677(9) 0.5512(13) 0.022 Uiso d . 1 . . H
C18 0.4096(2) 0.71392(8) 0.65044(13) 0.0171(4) Uani d . 1 . . C
C19 0.3763(2) 0.76901(9) 0.68144(14) 0.0202(4) Uani d . 1 . . C
H19 0.325(2) 0.7731(8) 0.7342(15) 0.024 Uiso d . 1 . . H
C20 0.4171(2) 0.81680(9) 0.63120(15) 0.0231(5) Uani d . 1 . . C
H20 0.395(2) 0.8548(9) 0.6522(14) 0.028 Uiso d . 1 . . H
C21 0.4916(2) 0.81022(9) 0.55136(15) 0.0213(4) Uani d . 1 . . C
H21 0.516(2) 0.8424(9) 0.5159(14) 0.026 Uiso d . 1 . . H
C22 0.5123(2) 0.55864(8) 0.72292(14) 0.0171(4) Uani d . 1 . . C
C23 0.4424(2) 0.52216(9) 0.77916(14) 0.0206(4) Uani d . 1 . . C
H23 0.386(2) 0.5382(8) 0.8298(14) 0.025 Uiso d . 1 . . H
C24 0.4464(2) 0.46202(9) 0.76322(15) 0.0230(5) Uani d . 1 . . C
H24 0.394(2) 0.4369(9) 0.8024(14) 0.028 Uiso d . 1 . . H
C25 0.5221(2) 0.43991(9) 0.69351(15) 0.0216(4) Uani d . 1 . . C
H25 0.524(2) 0.3995(9) 0.6817(14) 0.026 Uiso d . 1 . . H
C26 0.5992(2) 0.47709(8) 0.63620(13) 0.0178(4) Uani d . 1 . . C
C27 0.6815(2) 0.45716(9) 0.56300(14) 0.0217(5) Uani d . 1 . . C
H27 0.682(2) 0.4165(9) 0.5523(14) 0.026 Uiso d . 1 . . H
C28 0.7513(2) 0.49593(9) 0.51009(14) 0.0227(5) Uani d . 1 . . C
H28 0.804(2) 0.4846(9) 0.4623(15) 0.027 Uiso d . 1 . . H
C29 0.7367(2) 0.55531(9) 0.52844(14) 0.0214(5) Uani d . 1 . . C
H29 0.779(2) 0.5827(9) 0.4876(14) 0.026 Uiso d . 1 . . H
C30 0.5937(2) 0.53792(8) 0.64962(13) 0.0161(4) Uani d . 1 . . C
S2 0.34832(6) 0.65290(2) 0.70999(4) 0.01902(12) Uani d . 1 . . S
N3 0.5998(2) 0.74681(8) 0.43752(12) 0.0237(4) Uani d . 1 . . N
N4 0.66102(18) 0.57689(7) 0.59520(11) 0.0190(4) Uani d . 1 . . N
O6 0.65727(17) 0.78946(6) 0.40500(10) 0.0311(4) Uani d . 1 . . O
O7 0.60271(19) 0.69770(6) 0.40374(10) 0.0350(4) Uani d . 1 . . O
O8 0.24357(15) 0.61813(6) 0.64254(10) 0.0254(3) Uani d . 1 . . O
O9 0.30028(17) 0.67150(6) 0.79759(10) 0.0293(4) Uani d . 1 . . O
O10 0.51163(14) 0.61914(5) 0.73848(9) 0.0189(3) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0166(10) 0.0277(11) 0.0147(10) 0.0004(9) 0.0030(8) -0.0025(8)
C2 0.0194(11) 0.0192(11) 0.0170(10) -0.0007(8) 0.0024(8) 0.0008(8)
C3 0.0158(10) 0.0157(10) 0.0163(10) 0.0009(8) 0.0007(8) -0.0005(7)
C4 0.0184(11) 0.0214(11) 0.0188(11) -0.0019(8) 0.0033(9) 0.0014(8)
C5 0.0230(11) 0.0173(11) 0.0259(12) -0.0027(9) 0.0006(9) 0.0015(8)
C6 0.0215(11) 0.0203(11) 0.0256(12) 0.0016(9) -0.0005(9) -0.0048(9)
C7 0.0138(10) 0.0149(10) 0.0174(10) -0.0005(8) -0.0012(8) 0.0021(7)
C8 0.0147(10) 0.0249(11) 0.0156(10) 0.0012(8) 0.0035(8) 0.0008(8)
C9 0.0171(10) 0.0233(11) 0.0212(11) 0.0044(9) 0.0029(9) -0.0046(8)
C10 0.0173(10) 0.0161(11) 0.0250(11) 0.0018(8) 0.0009(9) 0.0009(8)
C11 0.0145(10) 0.0218(11) 0.0159(10) 0.0010(8) 0.0002(8) 0.0016(8)
C12 0.0204(11) 0.0222(11) 0.0194(11) -0.0025(9) -0.0006(9) 0.0047(8)
C13 0.0204(11) 0.0314(13) 0.0153(11) -0.0036(9) 0.0034(9) 0.0030(8)
C14 0.0179(11) 0.0259(12) 0.0176(11) -0.0002(9) 0.0033(9) -0.0041(8)
C15 0.0123(10) 0.0186(10) 0.0159(10) 0.0005(8) -0.0007(8) -0.0006(8)
S1 0.0196(3) 0.0161(2) 0.0154(2) 0.0003(2) 0.0046(2) 0.00009(19)
N1 0.0248(10) 0.0360(12) 0.0221(10) 0.0012(8) 0.0069(8) -0.0053(8)
N2 0.0190(9) 0.0197(9) 0.0163(9) -0.0012(7) 0.0033(7) -0.0032(6)
O1 0.0437(10) 0.0423(10) 0.0434(10) 0.0002(8) 0.0232(8) -0.0198(8)
O2 0.0535(11) 0.0398(10) 0.0383(10) 0.0051(8) 0.0302(9) 0.0076(8)
O3 0.0193(7) 0.0185(7) 0.0226(8) -0.0010(6) -0.0007(6) -0.0012(6)
O4 0.0338(9) 0.0232(8) 0.0199(8) 0.0018(6) 0.0127(7) 0.0017(6)
O5 0.0182(7) 0.0155(7) 0.0205(7) -0.0009(6) 0.0025(6) 0.0021(5)
C16 0.0172(10) 0.0239(11) 0.0147(10) 0.0008(8) 0.0032(8) 0.0009(8)
C17 0.0165(10) 0.0178(10) 0.0199(11) 0.0011(8) 0.0022(8) -0.0028(8)
C18 0.0154(10) 0.0185(10) 0.0169(10) -0.0012(8) 0.0017(8) 0.0006(8)
C19 0.0184(11) 0.0248(11) 0.0178(11) 0.0034(9) 0.0041(9) -0.0015(8)
C20 0.0226(11) 0.0187(11) 0.0265(12) 0.0041(9) 0.0005(9) -0.0031(9)
C21 0.0209(11) 0.0186(11) 0.0234(11) -0.0006(9) 0.0011(9) 0.0036(8)
C22 0.0146(10) 0.0165(10) 0.0190(10) 0.0003(8) -0.0001(8) 0.0005(8)
C23 0.0162(10) 0.0277(12) 0.0183(11) 0.0015(9) 0.0042(9) 0.0025(8)
C24 0.0177(11) 0.0236(12) 0.0271(12) -0.0021(9) 0.0024(9) 0.0098(9)
C25 0.0214(11) 0.0146(10) 0.0267(12) -0.0009(9) -0.0017(9) 0.0032(8)
C26 0.0158(10) 0.0186(10) 0.0168(10) 0.0004(8) -0.0032(8) 0.0007(8)
C27 0.0217(11) 0.0213(11) 0.0197(11) 0.0036(9) -0.0030(9) -0.0034(8)
C28 0.0226(11) 0.0309(13) 0.0142(10) 0.0032(9) 0.0018(9) -0.0042(9)
C29 0.0223(11) 0.0247(12) 0.0174(11) -0.0026(9) 0.0039(9) 0.0009(8)
C30 0.0142(10) 0.0187(10) 0.0144(10) -0.0019(8) -0.0002(8) 0.0008(7)
S2 0.0182(3) 0.0189(3) 0.0218(3) 0.0008(2) 0.0087(2) 0.00012(19)
N3 0.0207(10) 0.0301(11) 0.0208(9) 0.0015(8) 0.0048(8) 0.0024(7)
N4 0.0185(9) 0.0214(9) 0.0173(9) -0.0018(7) 0.0040(7) -0.0008(7)
O6 0.0331(9) 0.0293(9) 0.0342(9) -0.0006(7) 0.0152(7) 0.0101(7)
O7 0.0513(11) 0.0298(9) 0.0295(9) -0.0055(8) 0.0228(8) -0.0085(7)
O8 0.0190(8) 0.0217(8) 0.0340(9) -0.0009(6) 0.0008(7) -0.0006(6)
O9 0.0367(9) 0.0273(8) 0.0295(8) 0.0044(7) 0.0211(7) 0.0010(6)
O10 0.0175(7) 0.0176(7) 0.0217(7) 0.0011(6) 0.0038(6) -0.0012(5)
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
C1 C2 . 1.377(3) ?
C1 C6 . 1.383(3) ?
C1 N1 . 1.483(2) ?
C2 C3 . 1.387(3) ?
C2 H2 . 0.949(19) ?
C3 C4 . 1.390(3) ?
C3 S1 . 1.7560(18) ?
C4 C5 . 1.386(3) ?
C4 H4 . 0.960(19) ?
C5 C6 . 1.382(3) ?
C5 H5 . 0.96(2) ?
C6 H6 . 0.98(2) ?
C7 C8 . 1.356(3) ?
C7 C15 . 1.415(2) ?
C7 O5 . 1.417(2) ?
C8 C9 . 1.407(3) ?
C8 H8 . 0.952(19) ?
C9 C10 . 1.363(3) ?
C9 H9 . 0.961(19) ?
C10 C11 . 1.412(3) ?
C10 H10 . 0.963(19) ?
C11 C12 . 1.416(3) ?
C11 C15 . 1.422(3) ?
C12 C13 . 1.360(3) ?
C12 H12 . 0.94(2) ?
C13 C14 . 1.406(3) ?
C13 H13 . 0.98(2) ?
C14 N2 . 1.319(2) ?
C14 H14 . 0.99(2) ?
C15 N2 . 1.368(2) ?
S1 O4 . 1.4242(13) ?
S1 O3 . 1.4270(13) ?
S1 O5 . 1.5909(13) ?
N1 O2 . 1.221(2) ?
N1 O1 . 1.223(2) ?
C16 C17 . 1.376(3) ?
C16 C21 . 1.381(3) ?
C16 N3 . 1.475(2) ?
C17 C18 . 1.388(3) ?
C17 H17 . 0.953(19) ?
C18 C19 . 1.388(3) ?
C18 S2 . 1.7606(19) ?
C19 C20 . 1.383(3) ?
C19 H19 . 0.926(19) ?
C20 C21 . 1.385(3) ?
C20 H20 . 0.95(2) ?
C21 H21 . 0.93(2) ?
C22 C23 . 1.359(3) ?
C22 O10 . 1.413(2) ?
C22 C30 . 1.418(2) ?
C23 C24 . 1.406(3) ?
C23 H23 . 0.993(19) ?
C24 C25 . 1.359(3) ?
C24 H24 . 0.96(2) ?
C25 C26 . 1.413(3) ?
C25 H25 . 0.95(2) ?
C26 C27 . 1.415(3) ?
C26 C30 . 1.418(3) ?
C27 C28 . 1.363(3) ?
C27 H27 . 0.95(2) ?
C28 C29 . 1.403(3) ?
C28 H28 . 0.91(2) ?
C29 N4 . 1.322(2) ?
C29 H29 . 0.96(2) ?
C30 N4 . 1.368(2) ?
S2 O9 . 1.4208(14) ?
S2 O8 . 1.4278(14) ?
S2 O10 . 1.5938(13) ?
N3 O6 . 1.223(2) ?
N3 O7 . 1.228(2) ?