#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010629.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_2010629 loop_ _publ_author_name 'Cho, Nam Sook' 'Hong, Soon Il' 'Kim, Jin-Gyu' 'Suh, Il-Hwan' _publ_section_title ; 4,17,25,26-Tetraaza-6,9,12,15-tetraoxa-2,19,21,24-tetrathiatricyclo[18.4.- 1^1,4^.1^17,20^]hexacosa-1(25),20(26)-diene-3,5,16,18-tetraone ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 229 _journal_page_last 230 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac 'C14 H16 N4 O8 S4' _chemical_formula_moiety 'C14 H16 N4 O8 S4' _chemical_formula_sum 'C14 H16 N4 O8 S4' _chemical_formula_weight 496.55 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 97.888(13) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 15.151(3) _cell_length_b 12.739(3) _cell_length_c 10.5509(13) _cell_measurement_temperature 291 _cell_volume 2017.1(7) _diffrn_ambient_temperature 291 _exptl_crystal_density_diffrn 1.635 _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2010629 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' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol S1 .51955(6) .12805(8) .57815(9) .0524(3) Uani d . 1 . . S S2 .38530(6) .12037(8) .34000(10) .0529(3) Uani d . 1 . . S O1 .40995(16) .6166(2) .6754(2) .0572(8) Uani d . 1 . . O O2 .21839(16) .4178(2) .3351(3) .0577(8) Uani d . 1 . . O O3 .31823(17) .4490(2) .5076(2) .0604(8) Uani d . 1 . . O O4 .24763(17) .2271(2) .2195(2) .0576(8) Uani d . 1 . . O N1 .39481(18) .2723(2) .5040(3) .0392(7) Uani d . 1 . . N N2 .32378(17) .2952(2) .4087(3) .0375(7) Uani d . 1 . . N C1 .5349(2) .2234(3) .7051(3) .0416(9) Uani d . 1 . . C HC1A .5927 .2115 .7553 .050 Uiso calc R 1 . . H HC1B .5363 .2927 .6672 .050 Uiso calc R 1 . . H C2 .4306(2) .1844(3) .4797(3) .0390(9) Uani d . 1 . . C C3 .3050(2) .2230(3) .3089(3) .0425(9) Uani d . 1 . . C C4 .2802(2) .3933(3) .4111(3) .0386(9) Uani d . 1 . . C C5 .2846(3) .5552(3) .5240(4) .0576(12) Uani d . 1 . . C HC5A .2494 .5565 .5942 .069 Uiso calc R 1 . . H HC5B .2469 .5773 .4468 .069 Uiso calc R 1 . . H C6 .3618(3) .6269(3) .5513(4) .0566(11) Uani d . 1 . . C HC6A .4021 .6142 .4891 .068 Uiso calc R 1 . . H HC6B .3408 .6986 .5401 .068 Uiso calc R 1 . . H C7 .4731(2) .5348(3) .6846(4) .0712(14) Uani d . 1 . . C HC7A .5123 .5441 .6201 .085 Uiso calc R 1 . . H HC7B .4428 .4680 .6693 .085 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 S1 .0551(6) .0481(6) .0490(6) .0168(5) -.0103(5) -.0080(5) S2 .0571(6) .0518(6) .0450(6) .0069(5) -.0095(5) -.0132(5) O1 .0581(17) .0623(18) .0487(17) .0159(15) -.0017(13) -.0079(15) O2 .0470(15) .0624(18) .0571(17) .0122(14) -.0161(14) -.0027(15) O3 .0771(19) .0434(16) .0512(17) .0204(14) -.0246(15) -.0107(15) O4 .0494(15) .073(2) .0438(16) .0020(14) -.0159(13) -.0128(15) N1 .0410(17) .0422(19) .0308(16) .0049(15) -.0082(14) .0006(14) N2 .0396(17) .0386(18) .0313(17) .0022(13) -.0057(14) -.0009(14) C1 .038(2) .046(2) .037(2) -.0015(16) -.0079(16) -.0027(18) C2 .041(2) .042(2) .032(2) .0019(18) -.0004(17) .0007(18) C3 .043(2) .047(2) .037(2) -.0035(18) .0051(19) -.0012(19) C4 .039(2) .044(2) .032(2) .0010(18) .0026(18) .0034(19) C5 .068(3) .049(3) .050(3) .019(2) -.011(2) -.003(2) C6 .079(3) .044(2) .046(2) .014(2) .007(2) .006(2) C7 .058(3) .065(3) .083(4) .007(2) -.020(2) -.011(3) 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 S1 C2 . 1.739(3) ? S1 C1 . 1.800(3) ? S2 C2 . 1.741(3) ? S2 C3 . 1.785(4) ? O1 C7 . 1.408(4) ? O1 C6 . 1.414(4) ? O2 C4 . 1.188(4) ? O3 C4 . 1.307(4) ? O3 C5 . 1.465(4) ? O4 C3 . 1.193(4) ? N1 C2 . 1.285(4) ? N1 N2 . 1.399(3) ? N2 C3 . 1.398(4) ? N2 C4 . 1.415(4) ? C1 C1 2_656 1.514(6) ? C5 C6 . 1.482(5) ? C7 C7 2_656 1.504(7) ?