#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010571.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_2010571 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e27 _journal_page_last e28 _publ_section_title ; 2-Nitro-N,N-bis(2-nitrophenylthio)benzenesulfonamide ; loop_ _publ_author_name 'Oguz, Umut' 'McLaughlin, Mark L.' 'Fronczek, Frank R.' _chemical_formula_moiety 'C18 H12 N4 O8 S3' _chemical_formula_sum 'C18 H12 N4 O8 S3' _chemical_formula_weight 508.51 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 7.670(3) _cell_length_b 19.766(5) _cell_length_c 13.759(3) _cell_angle_alpha 90 _cell_angle_beta 90.63(3) _cell_angle_gamma 90 _cell_volume 2085.8(11) _cell_formula_units_z 4 _cell_measurement_temperature 100 _exptl_crystal_density_diffrn 1.619 _diffrn_ambient_temperature 100 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_type_symbol S1 .66531(7) .29449(3) .70051(4) .0180(2) Uij ? ? S S2 .54977(7) .42605(3) .77802(4) .0186(2) Uij ? ? S S3 .64999(7) .40948(3) .56947(4) .0179(2) Uij ? ? S O1 .8301(2) .28243(8) .65720(10) .0227(8) Uij ? ? O O2 .6404(2) .28076(8) .80100(10) .0238(8) Uij ? ? O O3 .2660(2) .20796(9) .82480(10) .0316(9) Uij ? ? O O4 .2594(2) .31341(8) .78240(10) .0289(9) Uij ? ? O O5 .5973(2) .60058(8) .95510(10) .0304(9) Uij ? ? O O6 .4663(2) .51013(8) .90190(10) .0235(8) Uij ? ? O O7 .5594(2) .41081(9) .26520(10) .0303(9) Uij ? ? O O8 .7003(2) .44192(8) .39540(10) .0258(8) Uij ? ? O N1 .6122(2) .37610(9) .68280(10) .0182(9) Uij ? ? N N2 .2878(2) .25370(10) .76620(10) .0223(9) Uij ? ? N N3 .5973(2) .54610(10) .91290(10) .0220(9) Uij ? ? N N4 .5683(2) .41973(9) .35330(10) .0223(9) Uij ? ? N C1 .5069(3) .25140(10) .63090(10) .0160(10) Uij ? ? C C2 .3425(3) .23490(10) .66680(10) .0180(10) Uij ? ? C C3 .2195(3) .20240(10) .6098(2) .0200(10) Uij ? ? C C4 .2586(3) .18800(10) .5139(2) .0220(10) Uij ? ? C C5 .4208(3) .20400(10) .47700(10) .0200(10) Uij ? ? C C6 .5455(3) .23490(10) .5354(2) .0180(10) Uij ? ? C C7 .7515(3) .46480(10) .81010(10) .0180(10) Uij ? ? C C8 .7571(3) .52070(10) .8719(2) .0190(10) Uij ? ? C C9 .9113(3) .55430(10) .8951(2) .0250(10) Uij ? ? C C10 1.0635(3) .53240(10) .8561(2) .0300(10) Uij ? ? C C11 1.0631(3) .47670(10) .7954(2) .0280(10) Uij ? ? C C12 .9106(3) .44310(10) .7724(2) .0230(10) Uij ? ? C C13 .4407(3) .40060(10) .5136(2) .0170(10) Uij ? ? C C14 .4195(3) .40450(10) .4126(2) .0180(10) Uij ? ? C C15 .2593(3) .39440(10) .3671(2) .0260(10) Uij ? ? C C16 .1151(3) .38140(10) .4217(2) .0290(10) Uij ? ? C C17 .1320(3) .37780(10) .5217(2) .0270(10) Uij ? ? C C18 .2921(3) .38730(10) .5671(2) .0220(10) Uij ? ? C H3 .1098 .1900 .6359 .0267 Uiso calc C3 H H4 .1736 .1671 .4732 .0289 Uiso calc C4 H H5 .4466 .1937 .4113 .0268 Uiso calc C5 H H6 .6575 .2447 .5102 .0236 Uiso calc C6 H H9 .9104 .5921 .9377 .0331 Uiso calc C9 H H10 1.1696 .5552 .8705 .0421 Uiso calc C10 H H11 1.1699 .4612 .7690 .0401 Uiso calc C11 H H12 .9137 .4048 .7306 .0302 Uiso calc C12 H H15 .2498 .3965 .2983 .0340 Uiso calc C15 H H16 .0045 .3750 .3913 .0389 Uiso calc C16 H H17 .0322 .3687 .5599 .0362 Uiso calc C17 H H18 .3005 .3846 .6359 .0283 Uiso calc C18 H 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 _atom_site_aniso_type_symbol S1 .0167(2) .0188(2) .0185(2) -.0015(2) -.0045(2) .0007(2) S S2 .0147(2) .0239(3) .0185(2) -.0020(2) -.0013(2) -.0044(2) S S3 .0159(2) .0199(2) .0180(2) -.0027(2) -.0013(2) .0002(2) S O1 .0159(7) .0239(8) .0306(8) .0008(7) -.0033(6) -.0014(7) O O2 .0278(8) .0264(8) .0183(7) -.0038(7) -.0073(6) .0027(7) O O3 .0470(10) .0309(9) .0215(8) -.0100(8) .0045(8) .0072(7) O O4 .0391(9) .0244(8) .0252(8) -.0015(8) .0065(7) -.0051(7) O O5 .0319(9) .0255(8) .0345(9) .0042(7) -.0008(7) -.0117(8) O O6 .0182(7) .0338(9) .0212(7) -.0012(7) -.0005(6) -.0033(7) O O7 .0366(9) .0440(10) .0174(7) .0080(9) .0003(7) .0038(8) O O8 .0223(8) .0288(8) .0267(8) -.0049(7) .0011(7) .0049(7) O N1 .0209(9) .0185(9) .0156(8) .0006(8) -.0018(7) -.0002(7) N N2 .0206(9) .0310(10) .0174(9) -.0035(9) .0006(7) .0006(8) N N3 .0211(9) .0270(10) .0189(9) .0028(8) -.0044(7) -.0007(8) N N4 .0270(10) .0201(9) .0204(9) .0052(8) -.0006(8) .0040(8) N C1 .0180(10) .0127(9) .0180(10) -.0006(8) -.0054(8) .0021(8) C C2 .0230(10) .0160(10) .0148(9) .0012(9) -.0016(8) .0017(9) C C3 .0200(10) .0190(10) .0230(10) -.0029(9) -.0028(9) .0029(9) C C4 .0230(10) .0210(10) .0220(10) -.0046(9) -.0077(9) .0004(9) C C5 .0280(10) .0190(10) .0144(9) .0010(10) -.0017(9) .0013(9) C C6 .0180(10) .0150(10) .0200(10) .0011(9) -.0002(9) .0022(9) C C7 .0150(10) .0190(10) .0180(10) -.0029(9) -.0040(8) .0019(9) C C8 .0170(10) .0200(10) .0190(10) .0026(9) -.0011(8) .0025(9) C C9 .0240(10) .0200(10) .0330(10) -.0010(10) -.0060(10) -.0060(10) C C10 .0190(10) .0290(10) .0490(10) -.0050(10) -.0060(10) -.0080(10) C C11 .0150(10) .0330(10) .0450(10) .0010(10) .0020(10) -.0080(10) C C12 .0200(10) .0220(10) .0270(10) -.0010(10) -.0006(9) -.0070(10) C C13 .0190(10) .0140(10) .0190(10) .0010(9) -.0036(8) .0002(9) C C14 .0200(10) .0140(10) .0210(10) .0028(9) -.0013(9) .0013(9) C C15 .0310(10) .0250(10) .0220(10) .0020(10) -.0070(10) .0030(10) C C16 .0200(10) .0330(10) .0360(10) -.0010(10) -.0120(10) .0040(10) C C17 .0170(10) .0330(10) .0330(10) .0020(10) .0010(10) .0050(10) C C18 .0200(10) .0250(10) .0190(10) .0030(10) -.0005(9) .0018(9) C loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 O1 . . 1.423(2) ? S1 O2 . . 1.424(2) ? S1 N1 . . 1.681(2) ? S1 C1 . . 1.758(2) ? S2 N1 . . 1.712(2) ? S2 C7 . . 1.777(2) ? S3 N1 . . 1.721(2) ? S3 C13 . . 1.781(2) ? O3 N2 . . 1.224(2) ? O4 N2 . . 1.220(3) ? O5 N3 . . 1.224(2) ? O6 N3 . . 1.239(2) ? O7 N4 . . 1.225(2) ? O8 N4 . . 1.241(2) ? N2 C2 . . 1.482(3) ? N3 C8 . . 1.445(3) ? N4 C14 . . 1.443(3) ? C1 C2 . . 1.397(3) ? C1 C6 . . 1.389(3) ? C2 C3 . . 1.380(3) ? C3 C4 . . 1.386(3) ? C3 H3 . . .95 ? C4 C5 . . 1.386(3) ? C4 H4 . . .95 ? C5 C6 . . 1.384(3) ? C5 H5 . . .95 ? C6 H6 . . .95 ? C7 C8 . . 1.395(3) ? C7 C12 . . 1.399(3) ? C8 C9 . . 1.391(3) ? C9 C10 . . 1.361(3) ? C9 H9 . . .95 ? C10 C11 . . 1.382(4) ? C10 H10 . . .95 ? C11 C12 . . 1.378(3) ? C11 H11 . . .95 ? C12 H12 . . .95 ? C13 C14 . . 1.399(3) ? C13 C18 . . 1.389(3) ? C14 C15 . . 1.387(3) ? C15 C16 . . 1.369(3) ? C15 H15 . . .95 ? C16 C17 . . 1.382(3) ? C16 H16 . . .95 ? C17 C18 . . 1.384(3) ? C17 H17 . . .95 ? C18 H18 . . .95 ?