#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011556.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_2011556 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e533 _journal_page_last e533 _publ_section_title ; 2,4,6-Tris[2-(trimethylsilyl)ethynyl]-1,3,5-triazene: a novel precursor to C--N two-dimensional structures ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Kouvetakis, John' 'Groy, Thomas L.' _chemical_formula_sum 'C18 H27 N3 Si3' _chemical_formula_weight 369.70 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.265(2) _cell_length_b 19.946(4) _cell_length_c 10.927(2) _cell_angle_alpha 90.00 _cell_angle_beta 103.65(3) _cell_angle_gamma 90.00 _cell_volume 2385.9(8) _cell_formula_units_Z 4 _cell_measurement_temperature 167(2) _exptl_crystal_density_diffrn 1.029 _diffrn_ambient_temperature 167(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 Si1 -.03359(8) .08227(5) .20465(10) .0333(3) Uani d . 1 . . Si Si2 .76772(9) -.16701(5) .21861(10) .0382(3) Uani d . 1 . . Si Si3 .66108(10) .33369(6) .08920(12) .0472(3) Uani d . 1 . . Si N1 .4186(2) .01189(15) .1868(3) .0357(7) Uani d . 1 . . N N2 .5869(3) .07498(16) .1496(3) .0397(8) Uani d . 1 . . N N3 .3990(2) .12963(15) .1502(3) .0368(7) Uani d . 1 . . N C1 .3569(3) .06966(18) .1755(3) .0316(8) Uani d . 1 . . C C2 .2335(3) .06922(17) .1928(3) .0337(8) Uani d . 1 . . C C3 .1304(3) .07277(18) .2022(3) .0364(9) Uani d . 1 . . C C4 -.0623(4) .0310(2) .3355(4) .0507(11) Uani d . 1 . . C H4A -.0492 -.0164 .3194 .076 Uiso calc R 1 . . H H4B -.1467 .0377 .3422 .076 Uiso calc R 1 . . H H4C -.0061 .0447 .4145 .076 Uiso calc R 1 . . H C5 -.1253(3) .0525(3) .0516(4) .0541(12) Uani d . 1 . . C H5A -.1102 .0046 .0425 .081 Uiso calc R 1 . . H H5B -.1022 .0774 -.0165 .081 Uiso calc R 1 . . H H5C -.2122 .0596 .0476 .081 Uiso calc R 1 . . H C6 -.0581(4) .1730(2) .2284(5) .0613(13) Uani d . 1 . . C H6A -.1436 .1806 .2300 .092 Uiso calc R 1 . . H H6B -.0385 .1986 .1592 .092 Uiso calc R 1 . . H H6C -.0050 .1875 .3085 .092 Uiso calc R 1 . . H C7 .5328(3) .01752(19) .1707(3) .0361(9) Uani d . 1 . . C C8 .6040(3) -.0430(2) .1798(4) .0417(9) Uani d . 1 . . C C9 .6667(3) -.0922(2) .1907(4) .0435(10) Uani d . 1 . . C C10 .8882(4) -.1548(2) .1306(5) .0563(12) Uani d . 1 . . C H10A .8508 -.1536 .0401 .084 Uiso calc R 1 . . H H10B .9466 -.1920 .1489 .084 Uiso calc R 1 . . H H10C .9309 -.1125 .1564 .084 Uiso calc R 1 . . H C11 .8338(4) -.1704(3) .3906(4) .0660(13) Uani d . 1 . . C H11A .7682 -.1770 .4346 .099 Uiso calc R 1 . . H H11B .8764 -.1283 .4184 .099 Uiso calc R 1 . . H H11C .8916 -.2078 .4099 .099 Uiso calc R 1 . . H C12 .6755(4) -.2421(2) .1627(5) .0616(12) Uani d . 1 . . C H12A .6422 -.2388 .0715 .092 Uiso calc R 1 . . H H12B .6082 -.2453 .2052 .092 Uiso calc R 1 . . H H12C .7269 -.2822 .1815 .092 Uiso calc R 1 . . H C13 .5151(3) .12876(19) .1391(3) .0355(8) Uani d . 1 . . C C14 .5667(3) .19285(19) .1197(4) .0387(9) Uani d . 1 . . C C15 .6040(3) .2485(2) .1058(4) .0408(9) Uani d . 1 . . C C16 .5292(4) .3883(2) .0225(5) .0661(13) Uani d . 1 . . C H16A .4885 .3724 -.0618 .099 Uiso calc R 1 . . H H16B .5576 .4344 .0170 .099 Uiso calc R 1 . . H H16C .4714 .3871 .0770 .099 Uiso calc R 1 . . H C17 .7657(6) .3269(3) -.0177(7) .106(2) Uani d . 1 . . C H17A .8344 .2975 .0203 .159 Uiso calc R 1 . . H H17B .7967 .3714 -.0315 .159 Uiso calc R 1 . . H H17C .7216 .3080 -.0984 .159 Uiso calc R 1 . . H C18 .7413(5) .3613(3) .2470(6) .092(2) Uani d . 1 . . C H18A .8109 .3316 .2794 .138 Uiso calc R 1 . . H H18B .6852 .3598 .3032 .138 Uiso calc R 1 . . H H18C .7706 .4073 .2427 .138 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 Si1 .0276(5) .0356(6) .0381(6) .0001(4) .0108(4) .0015(5) Si2 .0345(5) .0308(6) .0481(7) .0058(4) .0075(5) .0080(5) Si3 .0449(6) .0334(6) .0604(8) -.0074(5) .0068(5) .0000(6) N1 .0296(15) .0307(17) .0461(19) .0016(13) .0078(13) .0025(14) N2 .0328(16) .0342(18) .053(2) .0039(13) .0122(14) .0021(15) N3 .0294(15) .0301(18) .0501(19) .0005(13) .0077(13) -.0023(15) C1 .0291(17) .036(2) .0277(18) .0010(15) .0023(14) -.0029(15) C2 .0300(19) .028(2) .043(2) -.0018(14) .0064(16) -.0040(16) C3 .037(2) .034(2) .036(2) .0011(16) .0035(16) -.0051(16) C4 .053(2) .056(3) .043(2) -.011(2) .0115(19) .001(2) C5 .030(2) .089(4) .041(2) .001(2) .0038(17) -.001(2) C6 .051(3) .041(3) .100(4) .009(2) .033(3) .002(2) C7 .0313(18) .034(2) .042(2) -.0001(15) .0064(16) -.0010(17) C8 .0332(19) .040(2) .054(3) .0017(18) .0141(17) .0057(19) C9 .0307(19) .046(2) .055(2) .0037(18) .0114(17) .004(2) C10 .045(2) .049(3) .078(3) .016(2) .021(2) .012(2) C11 .073(3) .056(3) .063(3) .011(2) .003(2) .009(3) C12 .060(3) .039(3) .083(3) -.003(2) .012(2) .005(2) C13 .0289(18) .037(2) .039(2) .0042(15) .0051(15) .0025(17) C14 .0293(18) .035(2) .051(2) -.0008(16) .0076(16) .0025(18) C15 .0346(19) .039(2) .048(2) -.0049(17) .0090(17) -.0008(18) C16 .076(3) .043(3) .069(3) .002(2) -.003(3) .007(2) C17 .098(4) .098(5) .143(6) -.004(4) .071(4) .032(5) C18 .089(4) .057(3) .102(5) .003(3) -.033(3) -.029(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 Si1 C5 . 1.844(4) ? Si1 C4 . 1.847(4) ? Si1 C6 . 1.857(4) ? Si1 C3 . 1.863(4) ? Si2 C12 . 1.844(4) ? Si2 C11 . 1.852(5) ? Si2 C10 . 1.855(4) ? Si2 C9 . 1.857(4) ? Si3 C18 . 1.832(5) ? Si3 C15 . 1.842(4) ? Si3 C16 . 1.848(5) ? Si3 C17 . 1.850(6) ? N1 C1 . 1.336(4) ? N1 C7 . 1.343(4) ? N2 C13 . 1.332(4) ? N2 C7 . 1.344(5) ? N3 C1 . 1.339(4) ? N3 C13 . 1.342(4) ? C1 C2 . 1.446(5) ? C2 C3 . 1.192(5) ? C7 C8 . 1.439(5) ? C8 C9 . 1.199(5) ? C13 C14 . 1.440(5) ? C14 C15 . 1.208(5) ? _cod_database_code 2011556