#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011010.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_2011010 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 644 _journal_page_last 646 _publ_section_title ; 20-Dicyanomethylene-5,8,11,14-tetraoxa-2,17- dithiabicyclo[16.4.1]tricosa-1(23),18,21-triene and its mercury(II) dichloride complex ; loop_ _publ_author_name 'Kubo, Kanji' ' Kato, Nobuo' ' Mori, Akira' 'Takeshita, Hitoshi' _chemical_formula_moiety 'C20 H24 N2 O4 S2' _chemical_formula_sum 'C20 H24 N2 O4 S2' _chemical_formula_weight 420.53 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.947(5) _cell_length_b 12.185(5) _cell_length_c 8.883(5) _cell_angle_alpha 103.808(5) _cell_angle_beta 113.331(5) _cell_angle_gamma 76.135(5) _cell_volume 1042.5(9) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.340 _diffrn_ambient_temperature 296(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 .14509(4) .20030(4) .56433(6) .04677(16) Uani d . 1 . . S S2 -.36008(5) .35135(5) .53225(8) .0655(2) Uani d . 1 . . S O1 .45252(13) .11206(13) .68652(19) .0596(4) Uani d . 1 . . O O2 .49360(15) .34486(12) .8404(2) .0646(4) Uani d . 1 . . O O3 .17459(14) .50779(13) .83054(19) .0585(4) Uani d . 1 . . O O4 -.10864(13) .50718(11) .72153(18) .0528(4) Uani d . 1 . . O N1 .0836(2) -.15380(17) .0598(3) .0757(6) Uani d . 1 . . N N2 -.3431(2) -.16495(19) -.1052(3) .0736(6) Uani d . 1 . . N C1 -.15335(18) .02552(15) .2214(2) .0415(4) Uani d . 1 . . C C2 -.03470(18) .07097(15) .3291(2) .0425(4) Uani d . 1 . . C H2 .0438 .0313 .3120 .051 Uiso calc R 1 . . H C3 -.01657(17) .16335(14) .4539(2) .0392(4) Uani d . 1 . . C C4 -.11371(18) .24354(15) .5122(2) .0437(4) Uani d . 1 . . C H4 -.0803 .3018 .5981 .052 Uiso calc R 1 . . H C5 -.24884(19) .24483(16) .4570(2) .0457(4) Uani d . 1 . . C C6 -.32371(19) .16301(19) .3285(3) .0541(5) Uani d . 1 . . C H6 -.4155 .1767 .3093 .065 Uiso calc R 1 . . H C7 -.28388(19) .07063(18) .2319(3) .0526(5) Uani d . 1 . . C H7 -.3517 .0291 .1602 .063 Uiso calc R 1 . . H C8 -.14205(18) -.06875(15) .0995(2) .0443(4) Uani d . 1 . . C C9 -.0173(2) -.11662(16) .0776(3) .0509(5) Uani d . 1 . . C C10 -.2540(2) -.12215(17) -.0127(3) .0515(5) Uani d . 1 . . C C11 .24967(18) .10941(16) .4534(2) .0475(4) Uani d . 1 . . C H11A .2571 .0300 .4618 .057 Uiso calc R 1 . . H H11B .2091 .1172 .3368 .057 Uiso calc R 1 . . H C12 .38778(19) .14362(18) .5269(3) .0515(5) Uani d . 1 . . C H12A .4397 .1050 .4571 .062 Uiso calc R 1 . . H H12B .3799 .2256 .5348 .062 Uiso calc R 1 . . H C13 .58143(19) .14653(17) .7749(3) .0560(5) Uani d . 1 . . C H13A .6118 .1675 .6983 .067 Uiso calc R 1 . . H H13B .6460 .0828 .8230 .067 Uiso calc R 1 . . H C14 .5762(2) .2462(2) .9101(3) .0623(6) Uani d . 1 . . C H14A .5400 .2274 .9826 .075 Uiso calc R 1 . . H H14B .6667 .2624 .9759 .075 Uiso calc R 1 . . H C15 .3824(2) .38800(18) .8911(3) .0538(5) Uani d . 1 . . C H15A .4126 .4231 1.0070 .065 Uiso calc R 1 . . H H15B .3357 .3262 .8787 .065 Uiso calc R 1 . . H C16 .2897(2) .47487(17) .7858(3) .0539(5) Uani d . 1 . . C H16A .3328 .5405 .8059 .065 Uiso calc R 1 . . H H16B .2651 .4421 .6690 .065 Uiso calc R 1 . . H C17 .0754(2) .58871(17) .7391(3) .0533(5) Uani d . 1 . . C H17A .0537 .5612 .6211 .064 Uiso calc R 1 . . H H17B .1088 .6605 .7657 .064 Uiso calc R 1 . . H C18 -.0477(2) .60704(16) .7814(3) .0534(5) Uani d . 1 . . C H18A -.0235 .6258 .9010 .064 Uiso calc R 1 . . H H18B -.1113 .6708 .7324 .064 Uiso calc R 1 . . H C19 -.2212(2) .52193(18) .7696(3) .0608(6) Uani d . 1 . . C H19A -.2949 .5737 .7051 .073 Uiso calc R 1 . . H H19B -.1975 .5557 .8859 .073 Uiso calc R 1 . . H C20 -.2650(2) .40910(18) .7425(3) .0591(5) Uani d . 1 . . C H20A -.3191 .4171 .8098 .071 Uiso calc R 1 . . H H20B -.1851 .3534 .7840 .071 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 .0382(3) .0472(3) .0499(3) -.01330(19) .0156(2) -.0075(2) S2 .0455(3) .0681(4) .0798(4) -.0096(2) .0334(3) -.0135(3) O1 .0432(7) .0650(9) .0671(9) -.0189(6) .0082(7) .0144(7) O2 .0621(9) .0526(8) .0909(11) .0029(7) .0481(9) .0092(8) O3 .0503(8) .0648(9) .0669(9) .0020(7) .0301(7) .0178(7) O4 .0531(8) .0437(7) .0661(9) -.0136(6) .0326(7) -.0082(6) N1 .0563(12) .0599(11) .0982(16) -.0078(9) .0310(11) -.0142(11) N2 .0603(11) .0758(13) .0732(13) -.0305(10) .0146(10) -.0121(10) C1 .0423(9) .0392(9) .0437(9) -.0113(7) .0146(8) .0046(7) C2 .0374(9) .0395(9) .0481(10) -.0079(7) .0149(8) .0015(8) C3 .0381(9) .0376(9) .0420(9) -.0097(7) .0131(7) .0051(7) C4 .0451(10) .0410(9) .0478(10) -.0138(8) .0211(8) -.0020(8) C5 .0441(10) .0459(10) .0519(10) -.0091(8) .0239(8) .0033(8) C6 .0380(9) .0669(13) .0573(11) -.0149(9) .0203(9) -.0023(10) C7 .0412(10) .0614(12) .0523(11) -.0215(9) .0150(8) -.0061(9) C8 .0420(9) .0410(9) .0476(10) -.0140(8) .0127(8) .0015(8) C9 .0502(11) .0385(9) .0556(11) -.0129(8) .0150(9) -.0064(8) C10 .0516(11) .0480(10) .0516(11) -.0156(9) .0170(9) -.0031(9) C11 .0400(9) .0450(10) .0535(11) -.0069(8) .0174(8) -.0004(8) C12 .0409(10) .0513(11) .0620(12) -.0081(8) .0197(9) .0055(9) C13 .0342(9) .0500(11) .0722(14) -.0045(8) .0134(9) .0013(10) C14 .0499(11) .0618(13) .0664(13) -.0045(10) .0190(10) .0025(11) C15 .0465(10) .0552(11) .0626(12) -.0114(9) .0277(9) -.0026(9) C16 .0513(11) .0504(11) .0659(12) -.0130(9) .0302(10) -.0004(9) C17 .0525(11) .0480(11) .0603(12) -.0134(9) .0185(9) .0081(9) C18 .0498(11) .0387(10) .0663(12) -.0071(8) .0190(9) .0016(9) C19 .0595(12) .0511(11) .0785(15) -.0100(10) .0424(11) -.0090(10) C20 .0654(13) .0550(12) .0697(13) -.0160(10) .0441(11) -.0078(10) 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 C3 . 1.7586(18) yes S1 C11 . 1.8094(19) ? S2 C5 . 1.7572(19) yes S2 C20 . 1.803(2) ? O1 C12 . 1.412(3) ? O1 C13 . 1.426(2) ? O2 C15 . 1.405(2) ? O2 C14 . 1.427(3) ? O3 C17 . 1.408(2) ? O3 C16 . 1.409(2) ? O4 C19 . 1.416(2) ? O4 C18 . 1.417(2) ? N1 C9 . 1.146(3) yes N2 C10 . 1.141(3) yes C1 C8 . 1.397(3) yes C1 C2 . 1.420(2) yes C1 C7 . 1.434(3) yes C2 C3 . 1.368(3) yes C3 C4 . 1.432(3) yes C4 C5 . 1.359(3) yes C5 C6 . 1.441(3) yes C6 C7 . 1.339(3) yes C8 C9 . 1.421(3) yes C8 C10 . 1.423(3) yes C11 C12 . 1.509(3) ? C13 C14 . 1.498(3) ? C15 C16 . 1.494(3) ? C17 C18 . 1.491(3) ? C19 C20 . 1.499(3) ? _cod_database_code 2011010