#------------------------------------------------------------------------------ #$Date: 2008-04-05 10:13:02 +0200 (Sat, 05 Apr 2008) $ #$Revision: 340 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100981.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2100981 loop_ _publ_author_name 'Caira, M. R.' 'Mohamed, R.' _publ_section_title ; Stabilizing role of included solvent in ternary complexation: synthesis, structures and thermal analyses of three 18-crown-6/sulfonamide/acetonitrile inclusion compounds ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 760 _journal_page_last 768 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C23 H36 N4 O8 S2' _chemical_formula_weight 560.68 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_beta 111.13(3) _cell_formula_units_Z 4 _cell_length_a 8.355(4) _cell_length_b 40.104(4) _cell_length_c 9.339(2) _cell_volume 2919(2) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.7107 _exptl_absorpt_coefficient_mu 0.221 _exptl_crystal_density_diffrn 1.276 _exptl_crystal_F_000 1192 _[local]_cod_data_source_file ab0298.cif loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C(1) .9816(3) .20290(10) .6606(3) .0480(10) C(2) 1.1483(3) .19200(10) .7373(3) .0530(10) C(3) 1.2779(4) .20300(10) .6921(3) .0560(10) C(4) 1.2457(4) .22510(10) .5705(3) .0540(10) C(5) 1.0765(4) .23500(10) .4913(3) .0590(10) C(6) .9474(4) .22430(10) .5358(3) .0550(10) N(7) 1.3745(4) .23700(10) .5294(4) .081(2) S(8) .81790(10) .1920 .72610(10) .060 O(9) .7353(3) .22260(10) .7439(3) .0820(10) O(10) .8920(2) .17140(10) .8600(2) .0770(10) N(11) .6743(3) .17280(10) .5894(3) .0580(10) C(12) .6899(3) .14080(10) .5722(3) .0490(10) S(13) .84050(10) .1126 .68400(10) .067 C(14) .7436(4) .08050(10) .5612(4) .070(2) C(15) .6078(4) .09060(10) .4468(4) .069(2) N(16) .5788(3) .12410(10) .4538(3) .0660(10) O(17) .2422(3) .15120(10) .3160(3) .0760(10) C(18) .2068(5) .17820(10) .2109(4) .099(2) C(19) .3702(6) .18840(10) .1927(4) .103(2) O(20) .4237(3) .16150(10) .1235(3) .0830(10) C(21) .5865(5) .16710(10) .1113(5) .103(2) C(22) .6236(5) .13910(10) .0229(5) .107(2) O(23) .6506(3) .10970(10) .1095(3) .0850(10) C(24) .6975(5) .08220(10) .0362(5) .113(3) C(25) .7210(5) .05210(10) .1335(5) .109(2) O(26) .5617(3) .04120(10) .1310(3) .0890(10) C(27) .5737(5) .01150(10) .2173(5) .107(2) C(28) .4055(6) .00460(10) .2308(5) .107(2) O(29) .3774(3) .02880(10) .3279(3) .0910(10) C(30) .2173(5) .02530(10) .3472(5) .109(2) C(31) .1980(5) .05320(10) .4439(5) .113(3) O(32) .1682(3) .08290(10) .3617(3) .0870(10) C(33) .1421(5) .11040(10) .4457(5) .113(3) C(34) .0987(5) .14020(10) .3467(5) .108(2) C(35) .2202(4) .09120(10) .0216(4) .086(2) C(36) .1423(5) .06410(10) -.0788(5) .090(2) N(37) .0776(5) .04310(10) -.1575(5) .164(2) H(2) 1.1737(3) .17610(10) .8252(3) ? H(3) 1.3978(4) .19510(10) .7477(3) ? H(5) 1.0500(4) .25020(10) .4008(3) ? H(6) .8271(4) .23190(10) .4786(3) ? H(71) 1.488(4) .2304(7) .575(4) ? H(72) 1.355(4) .2508(7) .448(4) ? H(14) .7859(4) .05700(10) .5754(4) ? H(15) .5339(4) .07540(10) .3640(4) ? H(16) .492(4) .1328(7) .394(4) ? H(181) .1214(5) .17130(10) .1093(4) ? H(182) .1597(5) .19750(10) .2517(4) ? H(191) .4594(6) .19320(10) .2955(4) ? H(192) .3509(6) .20860(10) .1261(4) ? H(211) .5845(5) .18870(10) .0567(5) ? H(212) .6772(5) .16810(10) .2162(5) ? H(221) .7287(5) .14440(10) -.0002(5) ? H(222) .5240(5) .13600(10) -.0754(5) ? H(241) .6048(5) .07810(10) -.0656(5) ? H(242) .8072(5) .08730(10) .0207(5) ? H(251) .7959(5) .05760(10) .2413(5) ? H(252) .7761(5) .03410(10) .0930(5) ? H(271) .6059(5) -.00760(10) .1640(5) ? H(272) .6631(5) .01430(10) .3220(5) ? H(281) .4065(6) -.01810(10) .2753(5) ? H(282) .3125(6) .00580(10) .1272(5) ? H(301) .1221(5) .02610(10) .2448(5) ? H(302) .2139(5) .00360(10) .3985(5) ? H(311) .3054(5) .05530(10) .5364(5) ? H(312) .0991(5) .04850(10) .4771(5) ? H(331) .0458(5) .10540(10) .4821(5) ? H(332) .2494(5) .11470(10) .5360(5) ? H(341) .0598(5) .15840(10) .3998(5) ? H(342) .0044(5) .13460(10) .2478(5) ? H(351) .3440(4) .08880(10) .0365(4) ? H(352) .2060(4) .08910(10) .1230(4) ? H(353) .1781(4) .11350(10) -.0243(4) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C(1) C(2) 1.387(4) C(1) C(6) 1.392(5) C(1) S(8) 1.743(3) C(2) C(3) 1.369(5) C(3) C(4) 1.388(5) C(4) C(5) 1.396(4) C(4) N(7) 1.353(5) C(5) C(6) 1.358(5) S(8) O(9) 1.447(4) S(8) O(10) 1.439(3) S(8) N(11) 1.599(3) N(11) C(12) 1.306(6) C(12) S(13) 1.734(3) C(12) N(16) 1.339(4) S(13) C(14) 1.720(4) C(14) C(15) 1.311(4) C(15) N(16) 1.371(6) O(17) C(18) 1.422(5) O(17) C(34) 1.401(6) C(18) C(19) 1.491(7) C(19) O(20) 1.411(6) O(20) C(21) 1.423(5) C(21) C(22) 1.491(6) C(22) O(23) 1.401(6) O(23) C(24) 1.425(6) C(24) C(25) 1.481(6) C(25) O(26) 1.393(5) O(26) C(27) 1.421(6) C(27) C(28) 1.482(7) C(28) O(29) 1.405(6) O(29) C(30) 1.420(6) C(30) C(31) 1.483(6) C(31) O(32) 1.390(6) O(32) C(33) 1.415(6) C(33) C(34) 1.474(6) C(35) C(36) 1.430(5) C(36) N(37) 1.120(6) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(6) C(1) S(8) 119.9(3) C(2) C(1) S(8) 120.6(2) C(2) C(1) C(6) 119.4(3) C(1) C(2) C(3) 119.8(3) C(2) C(3) C(4) 121.1(3) C(3) C(4) N(7) 121.2(3) C(3) C(4) C(5) 118.4(3) C(5) C(4) N(7) 120.4(3) C(4) C(5) C(6) 120.8(3) C(1) C(6) C(5) 120.4(3) C(1) S(8) N(11) 107.3(2) C(1) S(8) O(10) 107.6(2) C(1) S(8) O(9) 107.1(2) O(10) S(8) N(11) 112.4(2) O(9) S(8) N(11) 104.4(2) O(9) S(8) O(10) 117.40(10) S(8) N(11) C(12) 119.5(2) N(11) C(12) N(16) 121.6(3) N(11) C(12) S(13) 130.5(3) S(13) C(12) N(16) 107.9(3) C(12) S(13) C(14) 91.2(2) S(13) C(14) C(15) 111.9(3) C(14) C(15) N(16) 112.3(3) C(12) N(16) C(15) 116.6(3) C(18) O(17) C(34) 113.7(3) O(17) C(18) C(19) 108.4(3) C(18) C(19) O(20) 107.4(4) C(19) O(20) C(21) 112.7(4) O(20) C(21) C(22) 108.7(4) C(21) C(22) O(23) 109.7(3) C(22) O(23) C(24) 112.9(3) O(23) C(24) C(25) 109.6(4) C(24) C(25) O(26) 109.3(4) C(25) O(26) C(27) 112.4(3) O(26) c(27) C(28) 109.2(4) C(27) C(28) O(29) 108.1(4) C(28) O(29) C(30) 113.5(4) O(29) C(30) C(31) 108.5(4) C(30) C(31) O(32) 110.4(4) C(31) O(32) C(33) 113.3(3) O(32) C(33) C(34) 109.7(4) O(17) C(34) C(33) 110.4(4) C(35) C(36) N(37) 178.4(5)