#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200781.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_2200781 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o1171 _journal_page_last o1172 _publ_section_title ; Tetra-n-butylammonium 7-phenylethynyl-8-phenyl-7,8-nido-dicarbadecahydroundecaborate(1-) ; loop_ _publ_author_name 'Rosair, Georgina M.' 'Schmidt, Falk H.' 'Welch, Alan J.' _chemical_formula_moiety 'C16 H36 N1 1+, C16 H20 B9 1-' _chemical_formula_sum 'C32 H56 B9 N' _chemical_formula_iupac 'C16 H36 N1 1+, C16 H20 B9 1-' _chemical_formula_weight 552.07 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P n a 21' 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' _cell_length_a 20.626(4) _cell_length_b 10.099(2) _cell_length_c 17.183(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3579.3(12) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.024 _diffrn_ambient_temperature 293(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 C7 .3868(5) .1585(12) -.0163(7) .041(3) Uani d . 1 . . C C8 .3156(5) .1683(12) .0213(6) .033(3) Uani d . 1 . . C C71 .4297(6) .2674(13) -.0035(8) .044(3) Uani d . 1 . . C C72 .4640(6) .3636(13) .0043(7) .045(3) Uani d . 1 . . C C73 .5035(3) .4781(6) .0211(4) .040(3) Uani d G 1 . . C C74 .4735(3) .5963(8) .0413(5) .044(3) Uani d G 1 . . C H74 .4285 .6020 .0417 .053 Uiso calc R 1 . . H C75 .5107(4) .7061(6) .0610(5) .051(4) Uani d G 1 . . C H75 .4906 .7852 .0746 .061 Uiso calc R 1 . . H C76 .5780(4) .6976(7) .0604(5) .053(4) Uani d G 1 . . C H76 .6029 .7710 .0735 .064 Uiso calc R 1 . . H C77 .6080(3) .5793(9) .0401(6) .060(4) Uani d G 1 . . C H77 .6530 .5737 .0397 .072 Uiso calc R 1 . . H C78 .5708(3) .4696(7) .0204(5) .052(4) Uani d G 1 . . C H78 .5909 .3904 .0069 .062 Uiso calc R 1 . . H C81 .2986(4) .2984(8) .0599(6) .043(3) Uani d G 1 . . C C82 .2876(5) .3050(13) .1397(6) .082(5) Uani d G 1 . . C H82 .2913 .2291 .1700 .099 Uiso calc R 1 . . H C83 .2713(5) .4250(17) .1741(6) .126(9) Uani d G 1 . . C H83 .2639 .4294 .2274 .152 Uiso calc R 1 . . H C84 .2659(4) .5385(12) .1287(11) .138(13) Uani d G 1 . . C H84 .2549 .6187 .1517 .166 Uiso calc R 1 . . H C85 .2768(4) .5319(8) .0490(10) .109(8) Uani d G 1 . . C H85 .2732 .6078 .0187 .131 Uiso calc R 1 . . H C86 .2932(4) .4119(11) .0146(6) .072(5) Uani d G 1 . . C H86 .3005 .4075 -.0387 .087 Uiso calc R 1 . . H B1 .3525(8) -.093(2) .0340(11) .070(5) Uiso d . 1 . . B H1 .3604 -.1840 .0680 .085 Uiso calc R 1 . . H B2 .3715(7) .0672(16) .0680(10) .048(4) Uiso d . 1 . . B H2 .3932 .0845 .1256 .058 Uiso calc R 1 . . H B3 .2889(7) .0237(15) .0569(9) .048(4) Uiso d . 1 . . B H3 .2567 .0113 .1074 .058 Uiso calc R 1 . . H B4 .2833(8) -.0759(17) -.0295(10) .063(5) Uiso d . 1 . . B H4 .2462 -.1537 -.0347 .076 Uiso calc R 1 . . H B5 .3653(9) -.085(2) -.0690(11) .073(5) Uiso d . 1 . . B H5 .3836 -.1705 -.1016 .087 Uiso calc R 1 . . H B6 .4166(9) .0019(17) -.0060(10) .068(5) Uiso d . 1 . . B H6 .4674 -.0253 .0048 .082 Uiso calc R 1 . . H B9 .2633(7) .0958(14) -.0332(8) .041(4) Uiso d . 1 . . B H9 .2158 .1451 -.0369 .049 Uiso calc R 1 . . H B10 .3084(9) .012(2) -.1110(12) .077(6) Uiso d D 1 . . B H10 .2903 -.0099 -.1698 .092 Uiso calc R 1 . . H H10A .311(6) .121(3) -.117(7) .092 Uiso d D 1 . . H B11 .3899(8) .0722(18) -.0954(10) .069(5) Uiso d . 1 . . B H11 .4251 .1050 -.1394 .083 Uiso calc R 1 . . H N1 .4961(6) .3645(12) .2742(7) .063(3) Uiso d . 1 . . N C11 .4646(7) .2853(14) .3396(8) .065(4) Uiso d . 1 . . C H11A .4550 .3446 .3825 .078 Uiso calc R 1 . . H H11B .4953 .2197 .3581 .078 Uiso calc R 1 . . H C12 .4020(8) .2152(17) .3151(10) .090(5) Uiso d . 1 . . C H12A .3698 .2811 .3015 .108 Uiso calc R 1 . . H H12B .4105 .1622 .2691 .108 Uiso calc R 1 . . H C13 .3753(8) .1270(18) .3783(10) .091(5) Uiso d . 1 . . C H13A .3687 .1787 .4252 .109 Uiso calc R 1 . . H H13B .4064 .0578 .3900 .109 Uiso calc R 1 . . H C14 .3113(11) .064(2) .3535(15) .145(8) Uiso d . 1 . . C H14A .2958 .0072 .3941 .217 Uiso calc R 1 . . H H14B .3178 .0138 .3068 .217 Uiso calc R 1 . . H H14C .2799 .1327 .3439 .217 Uiso calc R 1 . . H C21 .5164(7) .2742(15) .2063(8) .065(4) Uiso d . 1 . . C H21A .4775 .2325 .1861 .078 Uiso calc R 1 . . H H21B .5334 .3303 .1653 .078 Uiso calc R 1 . . H C22 .5659(8) .1651(17) .2214(10) .091(5) Uiso d . 1 . . C H22A .5535 .1200 .2689 .109 Uiso calc R 1 . . H H22B .6075 .2071 .2310 .109 Uiso calc R 1 . . H C23 .5761(8) .0571(16) .1564(10) .088(5) Uiso d . 1 . . C H23A .6069 -.0084 .1749 .105 Uiso calc R 1 . . H H23B .5352 .0123 .1469 .105 Uiso calc R 1 . . H C24 .5998(9) .113(2) .0836(11) .118(7) Uiso d . 1 . . C H24A .6053 .0438 .0460 .177 Uiso calc R 1 . . H H24B .6406 .1564 .0924 .177 Uiso calc R 1 . . H H24C .5690 .1765 .0643 .177 Uiso calc R 1 . . H C31 .4517(8) .4681(15) .2447(10) .076(5) Uiso d . 1 . . C H31A .4173 .4249 .2158 .091 Uiso calc R 1 . . H H31B .4756 .5227 .2081 .091 Uiso calc R 1 . . H C32 .4209(9) .558(2) .3040(11) .106(6) Uiso d . 1 . . C H32A .4536 .5834 .3419 .128 Uiso calc R 1 . . H H32B .3875 .5092 .3314 .128 Uiso calc R 1 . . H C33 .3904(11) .685(2) .2700(14) .137(8) Uiso d . 1 . . C H33A .3699 .6631 .2209 .165 Uiso calc R 1 . . H H33B .3566 .7151 .3052 .165 Uiso calc R 1 . . H C34 .4346(14) .794(3) .2570(17) .194(12) Uiso d . 1 . . C H34A .4111 .8686 .2370 .291 Uiso calc R 1 . . H H34B .4671 .7677 .2200 .291 Uiso calc R 1 . . H H34C .4551 .8177 .3052 .291 Uiso calc R 1 . . H C41 .5555(7) .4269(15) .3111(8) .061(4) Uiso d . 1 . . C H41A .5841 .3568 .3287 .074 Uiso calc R 1 . . H H41B .5420 .4765 .3566 .074 Uiso calc R 1 . . H C42 .5940(7) .5196(16) .2575(9) .076(5) Uiso d . 1 . . C H42A .6100 .4701 .2130 .091 Uiso calc R 1 . . H H42B .5658 .5892 .2384 .091 Uiso calc R 1 . . H C43 .6492(7) .5789(15) .2997(9) .071(5) Uiso d . 1 . . C H43A .6767 .5085 .3192 .086 Uiso calc R 1 . . H H43B .6328 .6277 .3442 .086 Uiso calc R 1 . . H C44 .6895(7) .6712(15) .2499(8) .073(5) Uiso d . 1 . . C H44A .7243 .7069 .2805 .109 Uiso calc R 1 . . H H44B .6627 .7421 .2311 .109 Uiso calc R 1 . . H H44C .7070 .6230 .2066 .109 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 C7 .034(7) .034(7) .056(8) -.003(6) .002(7) -.002(7) C8 .026(6) .047(8) .027(6) -.001(6) .001(5) .004(6) C71 .031(7) .046(8) .054(9) .002(7) .001(7) .007(8) C72 .041(7) .047(8) .048(8) .024(7) .016(7) .025(8) C73 .030(6) .038(7) .053(8) -.009(6) .003(7) .009(7) C74 .045(7) .046(8) .041(8) .006(8) -.008(6) .012(7) C75 .060(9) .050(9) .043(8) .007(8) .003(8) -.007(8) C76 .055(9) .044(9) .060(9) -.019(8) -.003(8) .011(8) C77 .033(7) .064(10) .084(11) -.003(8) -.007(8) .008(9) C78 .030(7) .044(8) .083(10) .011(7) -.007(8) .014(8) C81 .021(6) .053(9) .056(9) -.001(7) .014(7) -.029(8) C82 .056(10) .117(16) .073(11) .012(10) .010(8) -.040(11) C83 .062(12) .21(3) .109(17) .032(16) .003(11) -.06(2) C84 .041(10) .14(2) .23(3) .037(12) -.061(16) -.15(2) C85 .055(10) .053(11) .22(2) .006(9) -.005(14) -.054(15) C86 .043(8) .056(10) .118(13) .015(8) .021(9) -.009(11) 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 C71 C72 . 1.209(16) ? C72 C73 . 1.444(16) ? C73 C74 . 1.3900 ? C73 C78 . 1.3900 ? C74 C75 . 1.3900 ? C74 H74 . .9300 ? C75 C76 . 1.3900 ? C75 H75 . .9300 ? C76 C77 . 1.3900 ? C76 H76 . .9300 ? C77 C78 . 1.3900 ? C77 H77 . .9300 ? C78 H78 . .9300 ? C81 C82 . 1.3900 ? C81 C86 . 1.3900 ? C82 C83 . 1.3900 ? C82 H82 . .9300 ? C83 C84 . 1.3900 ? C83 H83 . .9300 ? C84 C85 . 1.3900 ? C84 H84 . .9300 ? C85 C86 . 1.3900 ? C85 H85 . .9300 ? C86 H86 . .9300 ? B1 B2 . 1.77(2) y B1 B3 . 1.81(2) y B1 B4 . 1.80(2) y B1 B5 . 1.79(3) y B1 B6 . 1.77(2) y B1 H1 . 1.1000 ? B2 B3 . 1.77(2) y B2 B6 . 1.71(2) y B2 H2 . 1.1000 ? B3 B4 . 1.80(2) y B3 B9 . 1.79(2) y B3 H3 . 1.1000 ? B4 B5 . 1.82(2) y B4 B9 . 1.78(2) y B4 B10 . 1.74(3) y B4 H4 . 1.1000 ? B5 B6 . 1.75(3) y B5 B10 . 1.69(3) y B5 B11 . 1.72(3) y B5 H5 . 1.1000 ? B6 B11 . 1.78(2) y B6 H6 . 1.1000 ? C7 C71 . 1.428(17) ? C7 C8 . 1.608(15) y C7 B2 . 1.75(2) y C7 B6 . 1.71(2) y C7 B11 . 1.62(2) y C8 C81 . 1.514(14) ? C8 B2 . 1.737(18) y C8 B3 . 1.676(18) y C8 B9 . 1.605(17) y B9 B10 . 1.83(2) y B9 H9 . 1.1000 ? B10 B11 . 1.80(3) y B10 H10 . 1.1000 ? B10 H10A . 1.10(2) ? B11 H10A . 1.74(13) ? B11 H11 . 1.1000 ? N1 C31 . 1.480(18) ? N1 C41 . 1.518(16) ? N1 C11 . 1.523(17) ? N1 C21 . 1.540(17) ? C11 C12 . 1.531(19) ? C11 H11A . .9700 ? C11 H11B . .9700 ? C12 C13 . 1.51(2) ? C12 H12A . .9700 ? C12 H12B . .9700 ? C13 C14 . 1.53(2) ? C13 H13A . .9700 ? C13 H13B . .9700 ? C14 H14A . .9600 ? C14 H14B . .9600 ? C14 H14C . .9600 ? C21 C22 . 1.525(19) ? C21 H21A . .9700 ? C21 H21B . .9700 ? C22 C23 . 1.57(2) ? C22 H22A . .9700 ? C22 H22B . .9700 ? C23 C24 . 1.46(2) ? C23 H23A . .9700 ? C23 H23B . .9700 ? C24 H24A . .9600 ? C24 H24B . .9600 ? C24 H24C . .9600 ? C31 C32 . 1.51(2) ? C31 H31A . .9700 ? C31 H31B . .9700 ? C32 C33 . 1.54(2) ? C32 H32A . .9700 ? C32 H32B . .9700 ? C33 C34 . 1.44(3) ? C33 H33A . .9700 ? C33 H33B . .9700 ? C34 H34A . .9600 ? C34 H34B . .9600 ? C34 H34C . .9600 ? C41 C42 . 1.535(19) ? C41 H41A . .9700 ? C41 H41B . .9700 ? C42 C43 . 1.477(18) ? C42 H42A . .9700 ? C42 H42B . .9700 ? C43 C44 . 1.514(18) ? C43 H43A . .9700 ? C43 H43B . .9700 ? C44 H44A . .9600 ? C44 H44B . .9600 ? C44 H44C . .9600 ? _cod_database_code 2200781