#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007308.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_2007308 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 818 _journal_page_last 820 _publ_section_title ; Polysulfonylamines. CI. 1,4,7,10-Tetraoxacyclododecane--Di(benzenesulfonyl)amine (1/2) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Wijaya, Karna' 'Moers, Oliver' 'Jones*, Peter G.' 'Blaschette, Armand' _chemical_formula_moiety 'C8 H16 O4, 2C12 H11 N O4 S2' _chemical_formula_sum 'C32 H38 N2 O12 S4' _chemical_formula_weight 770.88 _symmetry_cell_setting monoclinic 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' _cell_length_a 10.2947(10) _cell_length_b 16.368(2) _cell_length_c 10.3822(10) _cell_angle_alpha 90.00 _cell_angle_beta 96.845(10) _cell_angle_gamma 90.00 _cell_volume 1737.0(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.474 _diffrn_ambient_temperature 173(2) _refine_ls_R_factor_obs .028 _refine_ls_wR_factor_obs .070 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 N .69926(13) .59762(9) .77125(14) .0239(3) Uani d . 1 . N H01 .7262(19) .5652(12) .7232(19) .029(5) Uiso d . 1 . H S1 .81104(4) .63766(3) .88102(4) .02357(12) Uani d . 1 . S S2 .56910(4) .64668(3) .70024(4) .02546(13) Uani d . 1 . S O1 .89718(12) .57101(8) .91780(12) .0331(3) Uani d . 1 . O O2 .74257(12) .67705(8) .97539(12) .0346(3) Uani d . 1 . O O3 .53151(12) .59861(9) .58718(12) .0376(3) Uani d . 1 . O O4 .59692(12) .73134(8) .68773(14) .0414(4) Uani d . 1 . O C11 .89486(15) .71148(10) .80011(15) .0221(4) Uani d . 1 . C C12 .95283(16) .68889(11) .69091(16) .0256(4) Uani d . 1 . C H12 .9454 .6345 .6587 .031 Uiso calc R 1 . H C13 1.02134(17) .74725(11) .63037(17) .0286(4) Uani d . 1 . C H13 1.0611 .7331 .5554 .034 Uiso calc R 1 . H C14 1.03233(18) .82613(11) .67840(17) .0294(4) Uani d . 1 . C H14 1.0799 .8658 .6364 .035 Uiso calc R 1 . H C15 .97461(17) .84766(11) .78704(18) .0297(4) Uani d . 1 . C H15 .9828 .9019 .8195 .036 Uiso calc R 1 . H C16 .90472(16) .79017(11) .84882(17) .0261(4) Uani d . 1 . C H16 .8643 .8046 .9233 .031 Uiso calc R 1 . H C21 .44815(15) .63589(10) .80580(16) .0225(4) Uani d . 1 . C C22 .42557(18) .55991(12) .85705(18) .0321(4) Uani d . 1 . C H22 .4819 .5153 .8449 .038 Uiso calc R 1 . H C23 .3202(2) .54989(14) .9259(2) .0413(5) Uani d . 1 . C H23 .3039 .4980 .9617 .050 Uiso calc R 1 . H C24 .23861(18) .61442(15) .94335(18) .0415(5) Uani d . 1 . C H24 .1652 .6067 .9894 .050 Uiso calc R 1 . H C25 .26315(19) .69002(15) .8942(2) .0458(5) Uani d . 1 . C H25 .2077 .7347 .9084 .055 Uiso calc R 1 . H C26 .36855(18) .70162(12) .8238(2) .0366(5) Uani d . 1 . C H26 .3853 .7537 .7890 .044 Uiso calc R 1 . H O31 .91902(12) .58813(8) .40731(12) .0319(3) Uani d . 1 . O C32 .79004(17) .55802(13) .41408(19) .0357(5) Uani d . 1 . C H32A .7447 .5518 .3250 .043 Uiso calc R 1 . H H32B .7407 .5984 .4601 .043 Uiso calc R 1 . H C33 .79013(18) .47740(12) .48291(18) .0356(5) Uani d . 1 . C H33A .7024 .4520 .4673 .043 Uiso calc R 1 . H H33B .8541 .4400 .4499 .043 Uiso calc R 1 . H O34 .82476(12) .49122(8) .61933(12) .0319(3) Uani d . 1 . O C35 .88512(19) .42374(12) .69195(19) .0339(4) Uani d . 1 . C H35A .8612 .3721 .6454 .041 Uiso calc R 1 . H H35B .8523 .4211 .7777 .041 Uiso calc R 1 . H C36 1.03096(18) .43253(12) .71060(17) .0320(4) Uani d . 1 . C H36A 1.0550 .4895 .7352 .038 Uiso calc R 1 . H H36B 1.0690 .3959 .7811 .038 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 N .0193(7) .0241(8) .0294(8) .0006(6) .0071(6) -.0036(7) S1 .0195(2) .0287(2) .0235(2) -.00288(18) .00678(16) .00095(18) S2 .0189(2) .0288(2) .0293(2) -.00111(18) .00533(17) .00571(19) O1 .0255(6) .0365(7) .0368(7) .0002(6) .0024(5) .0118(6) O2 .0339(7) .0431(8) .0300(7) -.0081(6) .0171(6) -.0065(6) O3 .0272(6) .0597(9) .0260(7) -.0020(7) .0034(5) -.0038(6) O4 .0295(7) .0305(7) .0659(10) -.0014(6) .0125(7) .0182(7) C11 .0164(8) .0264(9) .0241(8) -.0029(7) .0044(7) -.0005(7) C12 .0256(9) .0257(9) .0267(9) -.0040(7) .0083(7) -.0049(7) C13 .0297(9) .0330(10) .0253(9) -.0032(8) .0119(7) -.0019(8) C14 .0302(9) .0287(10) .0302(10) -.0064(8) .0076(8) .0036(8) C15 .0298(9) .0240(9) .0356(10) -.0035(8) .0057(8) -.0044(8) C16 .0233(8) .0296(10) .0262(9) -.0004(7) .0065(7) -.0046(8) C21 .0160(8) .0274(9) .0241(8) -.0029(7) .0021(6) -.0009(7) C22 .0322(10) .0277(10) .0378(10) -.0024(8) .0103(8) .0007(8) C23 .0380(11) .0472(13) .0407(11) -.0118(10) .0130(9) .0074(10) C24 .0216(9) .0731(16) .0311(10) -.0007(10) .0085(8) .0048(11) C25 .0292(10) .0599(15) .0496(13) .0169(10) .0104(9) -.0014(11) C26 .0298(10) .0324(11) .0484(12) .0059(8) .0076(9) .0055(9) O31 .0307(7) .0356(7) .0311(7) .0011(6) .0109(5) -.0059(6) C32 .0238(9) .0498(12) .0336(10) .0072(9) .0038(8) -.0006(9) C33 .0288(9) .0422(12) .0362(10) -.0085(9) .0052(8) -.0094(9) O34 .0337(7) .0303(7) .0321(7) .0054(6) .0063(5) -.0021(6) C35 .0403(10) .0267(10) .0381(10) .0022(8) .0181(8) .0051(8) C36 .0373(10) .0325(10) .0271(9) .0070(8) .0082(8) -.0006(8) 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 N S1 . 1.6552(15) y N S2 . 1.6578(15) y S1 O2 . 1.4273(13) ? S1 O1 . 1.4288(13) ? S1 C11 . 1.7558(16) ? S2 O4 . 1.4240(14) ? S2 O3 . 1.4277(13) ? S2 C21 . 1.7629(16) ? C11 C16 . 1.383(2) ? C11 C12 . 1.393(2) ? C12 C13 . 1.382(2) ? C13 C14 . 1.384(3) ? C14 C15 . 1.382(3) ? C15 C16 . 1.387(3) ? C21 C26 . 1.379(3) ? C21 C22 . 1.383(2) ? C22 C23 . 1.378(3) ? C23 C24 . 1.375(3) ? C24 C25 . 1.373(3) ? C25 C26 . 1.391(2) ? O31 C36 3_766 1.424(2) ? O31 C32 . 1.426(2) ? C32 C33 . 1.501(3) ? C33 O34 . 1.437(2) ? O34 C35 . 1.436(2) ? C35 C36 . 1.498(3) ? _cod_database_code 2007308