#------------------------------------------------------------------------------ #$Date: 2008-11-20 20:58:43 +0100 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006490.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_2006490 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1195 _journal_page_last 1197 _publ_section_title ; Polysulfonylamines, LXXXVI. Silver(I) Bis(4-fluorobenzenesulfonyl)amide Monohydrate ; loop_ _publ_author_name 'Weitze, Achim' 'Blaschette, Armand' 'Jones*, Peter G.' _chemical_formula_sum 'C12 H10 Ag F2 N O5 S2' _chemical_formula_weight 458.20 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' 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' _cell_length_a 6.0389(4) _cell_length_b 32.772(3) _cell_length_c 7.3695(8) _cell_angle_alpha 90.00 _cell_angle_beta 97.750(8) _cell_angle_gamma 90.00 _cell_volume 1445.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 2.106 _diffrn_ambient_temperature 173(2) _refine_ls_R_factor_obs .0274 _refine_ls_wR_factor_obs .0628 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 Ag .20375(4) .751086(7) .51278(3) .02734(8) Uani d . 1 . Ag S1 .54682(10) .679717(19) .38773(9) .01685(13) Uani d . 1 . S S2 .45679(11) .671784(19) .75065(9) .01647(13) Uani d . 1 . S N .4166(4) .69357(6) .5533(3) .0167(4) Uani d . 1 . N O1 .7684(3) .66471(6) .4467(3) .0263(4) Uani d . 1 . O O2 .5258(3) .71383(6) .2616(3) .0227(4) Uani d . 1 . O O3 .2855(3) .68797(6) .8488(3) .0233(4) Uani d . 1 . O O4 .6853(3) .67492(6) .8365(3) .0241(4) Uani d . 1 . O O1w -.0695(3) .74576(6) .7256(3) .0237(4) Uani d D 1 . O H01 -.194(6) .7592(12) .718(6) .053(13) Uiso d D 1 . H H02 -.118(7) .7209(10) .732(6) .057(13) Uiso d D 1 . H C11 .3888(4) .63931(8) .2778(4) .0178(5) Uani d . 1 . C C12 .4845(5) .60134(8) .2627(4) .0245(6) Uani d . 1 . C H12 .6365 .5967 .3107 .029 Uiso calc R 1 . H C13 .3553(6) .56987(9) .1760(4) .0313(7) Uani d . 1 . C H13 .4177 .5436 .1625 .038 Uiso calc R 1 . H C14 .1360(6) .57778(9) .1109(4) .0313(7) Uani d . 1 . C C15 .0377(5) .61518(9) .1248(4) .0274(6) Uani d . 1 . C H15 -.1151 .6194 .0782 .033 Uiso calc R 1 . H C16 .1656(5) .64654(9) .2081(4) .0214(6) Uani d . 1 . C H16 .1024 .6729 .2179 .026 Uiso calc R 1 . H F1 .0087(4) .54683(6) .0301(3) .0496(6) Uani d . 1 . F C21 .3983(4) .61937(7) .7143(3) .0162(5) Uani d . 1 . C C22 .5697(5) .59110(8) .7445(4) .0209(5) Uani d . 1 . C H22 .7183 .5997 .7853 .025 Uiso calc R 1 . H C23 .5221(5) .54981(9) .7147(4) .0258(6) Uani d . 1 . C H23 .6360 .5297 .7374 .031 Uiso calc R 1 . H C24 .3061(5) .53904(8) .6515(4) .0257(6) Uani d . 1 . C C25 .1326(5) .56675(9) .6182(4) .0253(6) Uani d . 1 . C H25 -.0148 .5580 .5742 .030 Uiso calc R 1 . H C26 .1802(4) .60768(8) .6508(4) .0199(5) Uani d . 1 . C H26 .0650 .6275 .6300 .024 Uiso calc R 1 . H F2 .2593(3) .49886(5) .6201(3) .0419(5) Uani d . 1 . F 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 Ag .03187(13) .02449(12) .02625(12) .01067(9) .00610(8) .00637(9) S1 .0144(3) .0178(3) .0184(3) -.0001(2) .0025(2) .0014(2) S2 .0195(3) .0142(3) .0150(3) -.0001(2) -.0001(2) .0005(2) N .0196(11) .0138(10) .0166(11) .0022(8) .0021(9) .0029(8) O1 .0141(9) .0344(11) .0300(11) .0058(8) .0016(8) -.0010(9) O2 .0246(10) .0228(9) .0208(10) -.0049(8) .0032(8) .0055(8) O3 .0308(11) .0202(9) .0200(10) .0018(8) .0080(8) -.0019(8) O4 .0230(10) .0207(9) .0258(10) -.0027(8) -.0072(8) .0040(8) O1w .0196(10) .0206(10) .0311(11) .0004(8) .0043(8) -.0014(9) C11 .0197(12) .0182(12) .0159(12) -.0009(10) .0042(10) -.0003(10) C12 .0300(15) .0224(13) .0218(14) .0051(12) .0058(12) .0013(11) C13 .050(2) .0174(13) .0277(16) .0017(13) .0114(15) -.0007(12) C14 .0461(19) .0269(15) .0211(15) -.0146(14) .0049(14) -.0030(12) C15 .0258(15) .0331(16) .0224(15) -.0071(12) -.0004(12) -.0006(12) C16 .0220(14) .0241(14) .0186(13) .0006(11) .0048(11) .0013(11) F1 .0676(15) .0364(11) .0423(12) -.0244(10) -.0017(11) -.0104(9) C21 .0200(13) .0133(11) .0152(12) .0000(10) .0019(10) .0014(10) C22 .0207(13) .0200(13) .0213(13) .0011(10) .0007(11) .0025(11) C23 .0286(15) .0200(13) .0290(15) .0064(11) .0043(12) .0028(12) C24 .0337(16) .0144(13) .0294(16) -.0049(11) .0055(13) -.0019(11) C25 .0206(14) .0239(14) .0310(16) -.0064(11) .0013(12) -.0010(12) C26 .0182(13) .0187(13) .0230(14) .0011(10) .0033(11) .0012(11) F2 .0456(12) .0161(9) .0623(14) -.0056(8) .0010(10) -.0071(9) 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 Ag N . 2.278(2) y Ag O3 4_575 2.420(2) y Ag O1w . 2.432(2) y Ag O1w 4_575 2.504(2) y Ag O2 4_576 2.740(2) y S1 O1 . 1.437(2) y S1 O2 . 1.448(2) y S1 N . 1.604(2) y S1 C11 . 1.764(3) ? S2 O3 . 1.441(2) y S2 O4 . 1.442(2) y S2 N . 1.609(2) y S2 C21 . 1.767(3) ? O2 Ag 4_575 2.740(2) ? O3 Ag 4_576 2.420(2) ? O1w Ag 4_576 2.504(2) ? C11 C12 . 1.383(4) ? C11 C16 . 1.397(4) ? C12 C13 . 1.395(4) ? C13 C14 . 1.371(5) ? C14 F1 . 1.361(3) ? C14 C15 . 1.372(5) ? C15 C16 . 1.379(4) ? C21 C22 . 1.385(4) ? C21 C26 . 1.391(4) ? C22 C23 . 1.394(4) ? C23 C24 . 1.371(4) ? C24 F2 . 1.360(3) ? C24 C25 . 1.383(4) ? C25 C26 . 1.386(4) ? Ag Ag 4_575 3.6850(10) y F1 F2 . 4.679(3) y F1 F1 3_565 3.101(4) y F1 F2 3_566 3.554(3) y F2 F2 3_566 3.385(4) y F1 F2 1_554 3.889(3) y F2 F2 3_666 3.602(4) y