#------------------------------------------------------------------------------ #$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011425.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_2011425 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1245 _journal_page_last 1246 _publ_section_title ; The addition reaction product of 1,1,1,4,4,4-hexachloro-1,4-disilabutane with N-methylimidazole ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Hensen, Karl' 'Spangenberg, Bj\"orn' 'Bolte, Michael' _chemical_formula_moiety 'C26 H40 Cl4 N12 Si2 2+ , 2Cl - ' _chemical_formula_sum 'C26 H40 Cl6 N12 Si2' _chemical_formula_weight 789.58 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.89760(10) _cell_length_b 7.55530(10) _cell_length_c 17.3704(2) _cell_angle_alpha 90 _cell_angle_beta 97.9470(10) _cell_angle_gamma 90 _cell_volume 1806.39(3) _cell_formula_units_Z 2 _cell_measurement_temperature 133 _exptl_crystal_density_diffrn 1.452 _diffrn_ambient_temperature 133 _refine_ls_wr_factor_all .0847 _refine_ls_wr_factor_obs .0774 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 .84087(5) .38063(9) .50006(4) .01560(15) Uani d . 1 . . Si Cl1 .92492(4) .14794(8) .55269(3) .02066(14) Uani d . 1 . . Cl Cl2 .74196(4) .60133(7) .44516(3) .01875(14) Uani d . 1 . . Cl C1 .95282(16) .4996(3) .47145(14) .0201(5) Uani d . 1 . . C H1A .9674 .4461 .4223 .024 Uiso calc R 1 . . H H1B .9344 .6244 .4600 .024 Uiso calc R 1 . . H N11 .85095(13) .5002(3) .60054(11) .0167(4) Uani d . 1 . . N C12 .84753(18) .6741(3) .61186(14) .0206(5) Uani d . 1 . . C H12 .8362 .7594 .5714 .025 Uiso calc R 1 . . H N13 .86209(15) .7128(3) .68765(11) .0231(5) Uani d . 1 . . N C13 .8624(2) .8914(4) .72107(16) .0362(7) Uani d . 1 . . C H13A .8385 .9763 .6802 .054 Uiso calc R 1 . . H H13B .9288 .9232 .7434 .054 Uiso calc R 1 . . H H13C .8202 .8939 .7618 .054 Uiso calc R 1 . . H C14 .87626(19) .5561(3) .72759(15) .0264(6) Uani d . 1 . . C H14 .8887 .5421 .7824 .032 Uiso calc R 1 . . H C15 .86903(18) .4257(3) .67401(14) .0231(6) Uani d . 1 . . C H15 .8753 .3027 .6849 .028 Uiso calc R 1 . . H N21 .81128(14) .2478(3) .40312(11) .0189(4) Uani d . 1 . . N C22 .72472(18) .2332(3) .36007(13) .0198(5) Uani d . 1 . . C H22 .6667 .2861 .3723 .024 Uiso calc R 1 . . H N23 .73072(15) .1339(3) .29721(12) .0243(5) Uani d . 1 . . N C23 .6487(2) .0874(4) .23813(15) .0343(7) Uani d . 1 . . C H23A .5890 .1399 .2520 .051 Uiso calc R 1 . . H H23B .6418 -.0416 .2354 .051 Uiso calc R 1 . . H H23C .6606 .1329 .1875 .051 Uiso calc R 1 . . H C24 .82645(19) .0812(4) .29999(15) .0282(6) Uani d . 1 . . C H24 .8527 .0099 .2629 .034 Uiso calc R 1 . . H C25 .87520(19) .1506(3) .36549(14) .0244(6) Uani d . 1 . . C H25 .9425 .1353 .3830 .029 Uiso calc R 1 . . H N31 .72537(14) .2692(3) .52886(11) .0165(4) Uani d . 1 . . N C32 .64996(16) .3474(3) .55490(13) .0182(5) Uani d . 1 . . C H32 .6438 .4712 .5626 .022 Uiso calc R 1 . . H N33 .58432(14) .2262(3) .56864(11) .0190(4) Uani d . 1 . . N C33 .48716(18) .2626(4) .58895(16) .0274(6) Uani d . 1 . . C H33A .4871 .3783 .6145 .041 Uiso calc R 1 . . H H33B .4697 .1706 .6243 .041 Uiso calc R 1 . . H H33C .4397 .2632 .5416 .041 Uiso calc R 1 . . H C34 .61760(18) .0619(3) .54997(14) .0209(5) Uani d . 1 . . C H34 .5859 -.0485 .5539 .025 Uiso calc R 1 . . H C35 .70426(17) .0893(3) .52498(14) .0196(5) Uani d . 1 . . C H35 .7443 .0000 .5076 .024 Uiso calc R 1 . . H Cl3 .47226(5) .28993(8) .35530(4) .02731(16) Uani d . 1 . . Cl 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 .0144(3) .0158(3) .0166(3) .0018(3) .0024(3) .0015(3) Cl1 .0185(3) .0187(3) .0248(3) .0045(2) .0028(2) .0033(2) Cl2 .0166(3) .0179(3) .0215(3) .0024(2) .0017(2) .0025(2) C1 .0170(12) .0236(13) .0196(12) -.0011(10) .0025(10) .0013(10) N11 .0140(10) .0182(10) .0181(10) .0006(8) .0026(8) .0015(8) C12 .0231(13) .0194(13) .0192(12) .0010(11) .0031(10) .0022(10) N13 .0290(12) .0199(11) .0208(11) -.0007(9) .0054(9) -.0020(9) C13 .061(2) .0209(14) .0278(15) .0001(14) .0107(14) -.0063(12) C14 .0357(16) .0255(14) .0178(13) -.0011(12) .0029(11) .0045(11) C15 .0290(14) .0206(13) .0196(12) -.0004(11) .0031(11) .0022(10) N21 .0194(11) .0171(10) .0208(10) .0020(8) .0050(9) -.0001(8) C22 .0192(13) .0208(13) .0201(12) -.0021(10) .0045(10) -.0006(10) N23 .0256(12) .0244(12) .0232(11) -.0047(10) .0050(9) -.0049(9) C23 .0326(16) .0430(18) .0272(15) -.0093(14) .0046(12) -.0127(13) C24 .0297(15) .0276(15) .0292(15) .0036(12) .0113(12) -.0079(12) C25 .0223(13) .0251(14) .0269(14) .0038(11) .0074(11) -.0006(11) N31 .0163(10) .0156(10) .0175(10) .0007(8) .0026(8) .0006(8) C32 .0175(12) .0172(12) .0197(12) .0012(10) .0024(10) -.0010(10) N33 .0159(10) .0206(11) .0202(10) -.0009(9) .0014(8) -.0014(9) C33 .0185(13) .0275(15) .0378(15) -.0021(11) .0097(12) -.0048(12) C34 .0232(13) .0162(12) .0224(13) -.0009(10) .0001(10) .0007(10) C35 .0199(13) .0150(12) .0236(13) .0016(10) .0019(10) .0002(10) Cl3 .0312(4) .0204(3) .0307(3) -.0022(3) .0058(3) .0001(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 C1 . 1.921(2) y Si1 N31 . 1.938(2) y Si1 N11 . 1.953(2) y Si1 N21 . 1.954(2) y Si1 Cl1 . 2.2351(9) y Si1 Cl2 . 2.2840(8) y C1 C1 3_766 1.531(5) y N11 C12 . 1.330(3) ? N11 C15 . 1.386(3) ? C12 N13 . 1.336(3) ? N13 C14 . 1.372(3) ? N13 C13 . 1.469(3) ? C14 C15 . 1.349(4) ? N21 C22 . 1.330(3) ? N21 C25 . 1.384(3) ? C22 N23 . 1.337(3) ? N23 C24 . 1.383(3) ? N23 C23 . 1.467(3) ? C24 C25 . 1.347(4) ? N31 C32 . 1.335(3) ? N31 C35 . 1.390(3) ? C32 N33 . 1.337(3) ? N33 C34 . 1.379(3) ? N33 C33 . 1.468(3) ? C34 C35 . 1.351(3) ?