#------------------------------------------------------------------------------ #$Date: 2025-08-19 12:01:59 +0200 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/09/2100980.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_2100980 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_paper_doi 10.1107/S0108768193001454 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C42 H60 N12 O12 S2' _chemical_formula_weight 989.13 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-I 2yc' _space_group_name_H-M_alt 'I 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 102.25(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.304(6) _cell_length_b 20.321(8) _cell_length_c 15.939(6) _cell_volume 5161(3) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.7107 _exptl_absorpt_coefficient_mu 0.163 _exptl_crystal_density_diffrn 1.273 _exptl_crystal_F_000 2096 _cod_data_source_file ab0298.cif _cod_data_source_block ab0298a _cod_depositor_comments ; Updating space group information after consulting the original publication. Antanas Vaitkus, 2018-07-18 ; _cod_original_sg_symbol_Hall 'I 2yc' _cod_original_sg_symbol_H-M 'I 2 1 1 2' _cod_database_code 2100980 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z+1/2 6 -x+1/2,y+1/2,-z 7 -x+1/2,-y+1/2,-z+1/2 8 x+1/2,-y+1/2,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C(1) .7146(2) -.0491(2) .8043(3) .0470(10) C(2) .6402(3) -.0145(2) .7797(3) .058(2) C(3) .6011(3) .0105(2) .8399(3) .061(2) C(4) .6340(3) .0027(2) .9278(3) .056(2) C(5) .7088(3) -.0328(2) .9523(3) .058(2) C(6) .7482(3) -.0586(2) .8912(3) .054(2) N(7) .5958(3) .0292(2) .9878(3) .075(2) S(8) .76650(10) -.08120(10) .72890(10) .054 O(9) .8541(2) -.08710(10) .7671(2) .0630(10) O(10) .7416(2) -.04580(10) .6505(2) .0690(10) N(11) .7370(3) -.1581(2) .7113(3) .059(2) C(12) .6547(3) -.1800(2) .6827(3) .053(2) N(13) .5968(2) -.1360(2) .6524(2) .0610(10) C(14) .5181(3) -.1588(2) .6269(3) .063(2) C(15) .4995(3) -.2240(2) .6329(3) .062(2) C(16) .5656(3) -.2653(2) .6651(3) .070(2) N(17) .6445(2) -.2441(2) .6912(2) .061(2) O(18) .4218(2) -.2518(2) .6108(3) .089(2) C(19) .3532(3) -.2084(3) .5899(4) .079(2) C(20) .3573(4) .4039(3) .7647(5) .110(3) O(21) .3731(2) .3421(2) .7289(3) .100(2) C(22) .3827(5) .3481(3) .6439(5) .128(4) C(23) .3935(5) .2814(4) .6095(5) .132(4) O(24) .3155(3) .2469(2) .5952(3) .104(2) C(25) .3209(5) .1828(3) .5651(4) .110(3) C(26) .2384(5) .1489(3) .5597(4) .105(3) O(27) .2266(2) .1377(2) .6436(3) .090(2) C(28) .1503(4) .1059(3) .6448(5) .104(3) C(29) .9475(4) -.0519(5) .6132(5) .130(4) C(30) .9993(4) -.0729(3) .5571(4) .088(2) N(31) 1.0412(3) -.0895(3) .5144(4) .126(3) C(32) .3416(4) .2015(3) .8172(4) .110(3) C(33) .3987(3) .1560(3) .8632(4) .079(2) N(34) .4448(4) .1196(3) .9004(4) .153(3) H(2) .6152(3) -.0083(2) .7173(3) ? H(3) .5475(3) .0353(2) .8207(3) ? H(5) .7343(3) -.0397(2) 1.0145(3) ? H(6) .8013(3) -.0842(2) .9094(3) ? H(71) .623(3) .030(2) 1.048(4) ? H(72) .552(3) .057(2) .969(3) ? H(11) .767(3) -.186(2) .738(3) ? H(14) .4719(3) -.1274(2) .6027(3) ? H(16) .5539(3) -.3134(2) .6692(3) ? H(191) .3024(3) -.2371(3) .5814(4) ? H(192) .3543(3) -.1844(3) .5353(4) ? H(193) .3514(3) -.1758(3) .6365(4) ? H(201) .4039(4) .4350(3) .7610(5) ? H(202) .3030(4) .4219(3) .7315(5) ? H(221) .3309(5) .3684(3) .6086(5) ? H(222) .4323(5) .3762(3) .6412(5) ? H(231) .4363(5) .2569(4) .6524(5) ? H(232) .4131(5) .2852(4) .5543(5) ? H(251) .3356(5) .1842(3) .5074(4) ? H(252) .3653(5) .1583(3) .6062(4) ? H(261) .2384(5) .1061(3) .5289(4) ? H(262) .1923(5) .1775(3) .5277(4) ? H(281) .1029(4) .1350(3) .6167(5) ? H(282) .1470(4) .0631(3) .6133(5) ? H(291) .9229(4) -.0908(5) .6329(5) ? H(292) .9015(4) -.0234(5) .5820(5) ? H(293) .9806(4) -.0287(5) .6639(5) ? H(321) .3165(4) .1800(3) .7619(4) ? H(322) .3757(4) .2400(3) .8060(4) ? H(323) .2958(4) .2165(3) .8454(4) ? 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) 119.4(3) C(2) C(1) S(8) 121.4(3) C(2) C(1) C(6) 119.3(4) C(1) C(2) C(3) 120.3(4) C(2) C(3) C(4) 121.9(5) C(3) C(4) N(7) 121.7(5) C(3) C(4) C(5) 117.6(4) C(5) C(4) N(7) 120.7(4) C(4) C(5) C(6) 120.5(4) C(1) C(6) C(5) 120.5(4) C(1) S(8) N(11) 107.9(2) C(1) S(8) O(10) 109.1(2) C(1) S(8) O(9) 109.0(2) O(10) S(8) N(11) 108.2(2) O(9) S(8) N(11) 102.8(2) O(9) S(8) O(10) 119.2(2) S(8) N(11) C(12) 125.9(4) N(11) C(12) N(17) 114.4(4) N(11) C(12) N(13) 118.0(4) N(13) C(12) N(17) 127.6(5) C(12) N(13) C(14) 116.2(4) N(13) C(14) C(15) 121.7(5) C(14) C(15) O(18) 126.3(4) C(14) C(15) C(16) 116.7(4) C(16) C(15) O(18) 117.1(4) C(15) C(16) N(17) 123.0(4) C(12) N(17) C(16) 114.8(4) C(15) O(18) C(19) 116.7(4) C(20) O(21) C(22) 112.2(5) O(21) C(22) C(23) 108.9(6) C(22) C(23) O(24) 109.6(7) C(23) O(24) C(25) 113.2(6) O(24) C(25) C(26) 109.2(6) C(25) C(26) O(27) 108.7(6) C(26) O(27) C(28) 112.7(5) O(27) C(28) C(20)i 109.3(6) C(28) C(20)i O(21)i 109.3(6) C(29) C(30) N(31) 178.7(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C(1) C(2) 1.385(6) C(1) C(6) 1.391(6) C(1) S(8) 1.737(5) C(2) C(3) 1.358(7) C(3) C(4) 1.399(6) C(4) C(5) 1.402(6) C(4) N(7) 1.358(7) C(5) C(6) 1.378(7) S(8) O(9) 1.434(3) S(8) O(10) 1.424(3) S(8) N(11) 1.641(5) N(11) C(12) 1.396(7) C(12) N(13) 1.315(6) C(12) N(17) 1.324(6) N(13) C(14) 1.344(6) C(14) C(15) 1.367(6) C(15) C(16) 1.376(6) C(15) O(18) 1.363(6) C(16) N(17) 1.337(6) O(18) C(19) 1.408(6) C(20) O(21) 1.425(8) O(21) C(22) 1.402(10) C(22) C(23) 1.487(11) C(23) O(24) 1.428(9) O(24) C(25) 1.397(8) C(25) C(26) 1.497(11) C(26) O(27) 1.409(8) O(27) C(28) 1.406(8) C(29) C(30) 1.420(11) C(28) C(20)i 1.487(12) C(30) N(31) 1.114(9) C(32) C(33) 1.403(8) C(33) N(34) 1.129(8) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139063170