#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007170.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_2007170 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 504 _journal_page_last 507 _publ_section_title ; Polysulfonylamines. C. Bis(4-nitrobenzenesulfonyl)amine Monohydrate ; loop_ _publ_author_name 'Moers, Oliver' 'Jones*, Peter G.' 'Blaschette, Armand' _chemical_formula_moiety 'C12 H9 N3 O8 S2 , H2 O1' _chemical_formula_sum 'C12 H11 N3 O9 S2' _chemical_formula_weight 405.36 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 12.558(4) _cell_length_b 5.4771(15) _cell_length_c 23.207(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1596.2(7) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.687 _diffrn_ambient_temperature 173(2) _refine_ls_R_factor_obs .0323 _refine_ls_wR_factor_obs .0724 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_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol N1 .7156(2) .3097(5) .19916(11) .0195(6) Uani d . 1 . N H01 .664(3) .394(6) .2027(13) .016(9) Uiso d . 1 . H S1 .80272(6) .43590(13) .15330(4) .02114(18) Uani d . 1 . S O1 .7389(2) .6119(4) .12394(10) .0327(6) Uani d . 1 . O O2 .89753(18) .5042(4) .18339(10) .0295(5) Uani d . 1 . O S2 .74927(6) .14487(13) .25544(4) .01618(16) Uani d . 1 . S O5 .64999(17) .0477(4) .27642(9) .0231(5) Uani d . 1 . O O6 .83232(17) -.0165(4) .23717(10) .0247(5) Uani d . 1 . O N2 .9258(3) -.3529(5) -.01087(12) .0309(7) Uani d . 1 . N O3 .8677(2) -.3947(5) -.05172(12) .0417(7) Uani d . 1 . O O4 1.0091(2) -.4647(5) -.00079(11) .0454(7) Uani d . 1 . O N3 .9165(2) .8709(5) .42317(11) .0237(6) Uani d . 1 . N O7 1.0076(2) .9472(5) .41447(9) .0339(6) Uani d . 1 . O O8 .85865(19) .9441(5) .46227(10) .0363(6) Uani d . 1 . O C1 .8376(3) .2004(6) .10468(12) .0207(7) Uani d . 1 . C C2 .9394(3) .1009(6) .10793(14) .0243(7) Uani d . 1 . C H2 .9883 .1579 .1361 .029 Uiso calc R 1 . H C3 .9691(3) -.0811(7) .06996(14) .0278(8) Uani d . 1 . C H3 1.0377 -.1537 .0719 .033 Uiso calc R 1 . H C4 .8960(3) -.1539(6) .02913(14) .0241(7) Uani d . 1 . C C5 .7948(3) -.0541(6) .02439(13) .0262(8) Uani d . 1 . C H5 .7470 -.1086 -.0046 .031 Uiso calc R 1 . H C6 .7651(3) .1257(6) .06266(13) .0233(7) Uani d . 1 . C H6 .6964 .1977 .0605 .028 Uiso calc R 1 . H C7 .7984(2) .3481(5) .30783(12) .0158(6) Uani d . 1 . C C8 .9083(2) .3772(6) .31305(14) .0212(7) Uani d . 1 . C H8 .9557 .2814 .2906 .025 Uiso calc R 1 . H C9 .9470(3) .5490(6) .35180(14) .0236(7) Uani d . 1 . C H9 1.0215 .5742 .3561 .028 Uiso calc R 1 . H C10 .8754(2) .6819(6) .38384(13) .0191(7) Uani d . 1 . C C11 .7656(3) .6504(6) .38027(14) .0218(7) Uani d . 1 . C H11 .7187 .7428 .4038 .026 Uiso calc R 1 . H C12 .7268(3) .4796(6) .34128(14) .0213(7) Uani d . 1 . C H12 .6523 .4532 .3376 .026 Uiso calc R 1 . H O1W .55479(19) .6082(5) .23320(12) .0302(6) Uani d . 1 . O H02 .574(3) .745(8) .2419(15) .031(11) Uiso d . 1 . H H03 .498(5) .623(10) .222(2) .099(16) Uiso d . 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 N1 .0139(13) .0225(14) .0220(14) .0037(12) .0038(11) -.0024(11) S1 .0238(4) .0172(3) .0225(4) -.0021(3) .0038(4) .0008(4) O1 .0426(16) .0260(13) .0293(13) .0059(12) .0052(12) .0073(11) O2 .0288(12) .0294(13) .0305(12) -.0092(11) .0060(11) -.0097(10) S2 .0128(3) .0148(3) .0209(3) -.0003(3) .0017(3) -.0015(3) O5 .0167(11) .0213(11) .0312(12) -.0055(10) .0029(9) -.0007(10) O6 .0200(11) .0214(12) .0326(13) .0024(10) -.0006(10) -.0070(10) N2 .0406(18) .0231(15) .0288(17) -.0082(15) .0147(15) .0012(13) O3 .0457(16) .0405(16) .0387(15) -.0200(14) .0096(13) -.0175(13) O4 .0572(18) .0343(15) .0446(15) .0121(15) .0134(14) -.0047(13) N3 .0228(15) .0241(15) .0244(14) -.0005(13) -.0013(12) -.0004(12) O7 .0292(13) .0364(15) .0361(15) -.0150(12) .0021(11) -.0057(12) O8 .0262(14) .0466(16) .0361(14) -.0013(13) .0008(11) -.0202(13) C1 .0261(16) .0193(16) .0168(15) -.0012(14) .0061(13) .0019(13) C2 .0245(17) .0276(19) .0210(15) -.0018(15) .0010(13) -.0025(14) C3 .0234(17) .0324(19) .0276(17) .0013(15) .0043(15) .0018(16) C4 .0321(18) .0177(15) .0225(15) -.0043(15) .0116(15) .0004(14) C5 .0327(19) .0308(19) .0152(16) -.0054(16) .0009(15) -.0010(14) C6 .0233(17) .0273(17) .0192(15) -.0008(15) .0017(14) .0038(14) C7 .0154(15) .0163(14) .0156(15) -.0013(13) -.0010(12) .0016(12) C8 .0128(14) .0249(17) .0257(17) .0023(14) .0039(13) -.0040(14) C9 .0159(16) .0288(18) .0260(17) .0009(15) -.0019(13) -.0005(15) C10 .0216(16) .0192(16) .0165(14) -.0017(13) -.0004(13) .0011(13) C11 .0180(16) .0240(17) .0232(17) .0023(14) .0010(13) -.0054(14) C12 .0142(16) .0283(17) .0214(15) .0007(13) -.0003(13) -.0015(15) O1W .0140(11) .0232(14) .0532(16) .0009(11) -.0036(11) -.0096(12) 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 N1 S2 . 1.643(3) y N1 S1 . 1.675(3) y S1 O1 . 1.427(2) y S1 O2 . 1.430(2) y S1 C1 . 1.769(3) y S2 O6 . 1.431(2) y S2 O5 . 1.440(2) y S2 C7 . 1.760(3) y N2 O3 . 1.218(4) y N2 O4 . 1.235(4) y N2 C4 . 1.479(4) ? N3 O8 . 1.229(3) y N3 O7 . 1.236(3) y N3 C10 . 1.473(4) ? C1 C2 . 1.392(5) ? C1 C6 . 1.395(4) ? C2 C3 . 1.382(5) ? C3 C4 . 1.378(5) ? C4 C5 . 1.388(5) ? C5 C6 . 1.377(5) ? C7 C12 . 1.389(4) ? C7 C8 . 1.395(4) ? C8 C9 . 1.390(5) ? C9 C10 . 1.376(4) ? C10 C11 . 1.391(4) ? C11 C12 . 1.390(5) ? _cod_database_code 2007170