#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/01/2200138.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_2200138 loop_ _publ_author_name 'Heigel, Erik' 'Bock*, Hans' _publ_section_title ; N,N'-m-Phenylenebis(4-nitrobenzenesulfonamide) ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o239 _journal_page_last o241 _journal_volume 57 _journal_year 2001 _chemical_formula_sum 'C18 H14 N4 O8 S2' _chemical_formula_weight 478.45 _chemical_name_common Bis(4-nitrophenylsulfonyl)-1,3-phenylenediamine _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.00 _cell_angle_beta 90.216(8) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 6.8331(10) _cell_length_b 16.4997(14) _cell_length_c 17.3290(13) _cell_measurement_temperature 150(2) _cell_volume 1953.7(4) _diffrn_ambient_temperature 150(2) _exptl_crystal_density_diffrn 1.627 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'No' changed to 'no' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (28 times). '_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2200138 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_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 S1 -.32458(7) .25662(3) .93385(2) .02220(11) Uani d . 1 . . S S2 .10600(6) .42250(3) .68612(3) .02294(11) Uani d . 1 . . S O1 -.1211(2) .27413(9) .93276(8) .0293(3) Uani d . 1 . . O O2 -.4051(2) .20739(9) .99392(8) .0305(3) Uani d . 1 . . O O3 .1297(2) .42515(9) .76775(8) .0333(3) Uani d . 1 . . O O4 .2620(2) .44533(9) .63621(9) .0338(3) Uani d . 1 . . O O5 -.9518(3) .55828(12) .91301(11) .0532(5) Uani d . 1 . . O O6 -.6896(3) .62090(11) .87738(13) .0567(5) Uani d . 1 . . O O7 -.7032(2) .64062(11) .66215(9) .0430(4) Uani d . 1 . . O O8 -.6555(2) .61775(10) .54221(9) .0384(4) Uani d . 1 . . O N1 -.3843(2) .21082(10) .85445(9) .0229(3) Uani d . 1 . . N H1N -.491(3) .1897(14) .8601(13) .027(6) Uiso d . 1 . . H N2 .0493(2) .33052(9) .66064(9) .0215(3) Uani d . 1 . . N H2N .075(3) .3242(14) .6136(15) .031(6) Uiso d . 1 . . H N3 -.7767(3) .56083(12) .90032(10) .0371(4) Uani d . 1 . . N N4 -.6079(2) .61198(10) .60930(10) .0270(3) Uani d . 1 . . N C1 -.3457(3) .24146(10) .77878(10) .0202(3) Uani d . 1 . . C C2 -.1641(3) .27311(11) .75900(10) .0204(3) Uani d . 1 . . C H2 -.0627 .2781 .7964 .025 Uiso calc R 1 . . H C3 -.1351(3) .29713(10) .68323(10) .0195(3) Uani d . 1 . . C C4 -.2799(3) .28817(12) .62786(10) .0254(4) Uani d . 1 . . C H4 -.2572 .3046 .5761 .030 Uiso calc R 1 . . H C5 -.4570(3) .25516(13) .64853(11) .0305(4) Uani d . 1 . . C H5 -.5562 .2479 .6106 .037 Uiso calc R 1 . . H C6 -.4918(3) .23262(12) .72387(11) .0275(4) Uani d . 1 . . C H6 -.6155 .2111 .7380 .033 Uiso calc R 1 . . H C11 -.4529(3) .34892(11) .93101(10) .0222(3) Uani d . 1 . . C C12 -.3584(3) .41822(12) .90626(10) .0248(4) Uani d . 1 . . C H12 -.2223 .4173 .8952 .030 Uiso calc R 1 . . H C13 -.4648(3) .48886(12) .89790(10) .0267(4) Uani d . 1 . . C H13 -.4033 .5377 .8820 .032 Uiso calc R 1 . . H C14 -.6614(3) .48675(12) .91315(10) .0275(4) Uani d . 1 . . C C15 -.7572(3) .41850(14) .93871(12) .0306(4) Uani d . 1 . . C H15 -.8933 .4198 .9496 .037 Uiso calc R 1 . . H C16 -.6512(3) .34837(13) .94804(11) .0277(4) Uani d . 1 . . C H16 -.7127 .3003 .9659 .033 Uiso calc R 1 . . H C21 -.1015(3) .48244(11) .66381(10) .0210(3) Uani d . 1 . . C C22 -.1549(3) .49172(11) .58719(10) .0234(4) Uani d . 1 . . C H22 -.0787 .4676 .5476 .028 Uiso calc R 1 . . H C23 -.3192(3) .53609(11) .56870(10) .0237(4) Uani d . 1 . . C H23 -.3565 .5445 .5164 .028 Uiso calc R 1 . . H C24 -.4281(3) .56791(11) .62844(10) .0224(4) Uani d . 1 . . C C25 -.3780(3) .55927(12) .70497(11) .0264(4) Uani d . 1 . . C H25 -.4566 .5822 .7444 .032 Uiso calc R 1 . . H C26 -.2103(3) .51636(12) .72283(10) .0257(4) Uani d . 1 . . C H26 -.1700 .5102 .7750 .031 Uiso calc R 1 . . 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 S1 .0242(2) .0264(2) .0161(2) .00276(17) .00192(15) .00390(16) S2 .0193(2) .0267(2) .0228(2) -.00306(17) -.00059(16) -.00095(17) O1 .0255(7) .0382(8) .0241(7) .0045(6) -.0015(5) .0031(6) O2 .0388(8) .0340(8) .0187(6) .0037(6) .0050(5) .0086(5) O3 .0365(8) .0392(8) .0240(7) .0019(6) -.0101(6) -.0062(6) O4 .0217(7) .0358(8) .0439(9) -.0064(6) .0056(6) .0015(6) O5 .0449(10) .0625(12) .0522(11) .0282(9) .0103(8) .0072(9) O6 .0594(12) .0386(10) .0720(13) .0157(9) -.0004(10) .0150(9) O7 .0402(9) .0529(10) .0361(8) .0207(8) .0018(7) -.0088(7) O8 .0438(9) .0418(9) .0295(8) .0106(7) -.0097(6) -.0008(6) N1 .0265(8) .0241(8) .0182(7) -.0035(6) .0047(6) .0026(6) N2 .0217(7) .0253(8) .0176(7) -.0008(6) .0047(6) -.0015(6) N3 .0434(11) .0406(11) .0272(9) .0173(9) -.0005(8) .0008(8) N4 .0286(8) .0236(8) .0287(8) .0014(6) -.0012(6) -.0015(6) C1 .0262(9) .0174(8) .0170(8) .0012(7) .0035(6) .0019(6) C2 .0223(8) .0219(8) .0171(8) .0011(7) -.0004(6) .0004(6) C3 .0209(8) .0181(8) .0194(8) -.0009(6) .0038(6) -.0010(6) C4 .0306(10) .0287(9) .0168(8) -.0035(8) .0006(7) .0029(7) C5 .0301(10) .0384(11) .0228(9) -.0086(8) -.0046(7) .0031(8) C6 .0259(9) .0320(10) .0245(9) -.0077(8) .0004(7) .0041(8) C11 .0242(9) .0268(9) .0158(8) .0018(7) -.0007(6) -.0010(7) C12 .0224(9) .0314(10) .0205(8) .0002(7) -.0002(7) .0007(7) C13 .0336(10) .0269(9) .0196(8) .0013(8) -.0012(7) .0008(7) C14 .0330(10) .0331(10) .0165(8) .0108(8) -.0030(7) -.0026(7) C15 .0228(9) .0418(12) .0271(10) .0054(8) .0000(7) -.0010(8) C16 .0238(9) .0331(10) .0261(9) -.0009(8) .0024(7) .0006(8) C21 .0205(8) .0205(8) .0222(8) -.0032(6) .0010(6) .0005(6) C22 .0241(9) .0276(9) .0185(8) -.0022(7) .0040(7) -.0013(7) C23 .0276(9) .0250(9) .0185(8) -.0040(7) .0000(7) .0000(7) C24 .0238(9) .0194(8) .0239(9) -.0022(7) .0003(7) -.0002(7) C25 .0291(10) .0295(10) .0208(8) .0004(8) .0054(7) -.0022(7) C26 .0287(10) .0296(10) .0186(8) -.0005(8) .0019(7) -.0002(7) 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 S1 O1 . 1.4206(15) no S1 O2 . 1.4320(14) no S1 N1 . 1.621(2) yes S1 C11 . 1.7577(19) no S2 O3 . 1.4238(14) no S2 O4 . 1.4260(15) no S2 N2 . 1.627(2) yes S2 C21 . 1.7703(19) no O5 N3 . 1.218(3) no O6 N3 . 1.223(3) no O7 N4 . 1.221(2) no O8 N4 . 1.210(2) no N1 C1 . 1.431(2) yes N2 C3 . 1.431(2) yes N3 C14 . 1.471(3) yes N4 C24 . 1.464(2) yes C1 C6 . 1.384(3) no C1 C2 . 1.390(2) no C2 C3 . 1.386(2) no C3 C4 . 1.383(3) no C4 C5 . 1.376(3) no C5 C6 . 1.379(3) no C11 C12 . 1.382(3) no C11 C16 . 1.388(3) no C12 C13 . 1.381(3) no C13 C14 . 1.371(3) no C14 C15 . 1.377(3) no C15 C16 . 1.374(3) no C21 C22 . 1.384(2) no C21 C26 . 1.385(2) no C22 C23 . 1.377(3) no C23 C24 . 1.381(3) no C24 C25 . 1.376(3) no C25 C26 . 1.381(3) no