#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010689.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_2010689 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 376 _journal_page_last 378 _publ_section_title ; Two tetrahydrofuran solvates of HN(SePPh~2~)~2~ ; loop_ _publ_author_name 'Pernin, Christopher G.' 'Ibers, James A.' _chemical_formula_moiety 'C24 H21 N P2 Se2, 2C4 H8 O' _chemical_formula_sum 'C32 H37 N O2 P2 Se2' _chemical_formula_weight 687.49 _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 8.796(2) _cell_length_b 13.248(3) _cell_length_c 13.864(3) _cell_angle_alpha 97.832(4) _cell_angle_beta 102.673(4) _cell_angle_gamma 94.545(4) _cell_volume 1551.6(6) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _exptl_crystal_density_diffrn 1.471 _diffrn_ambient_temperature 153(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 Se1 -.97690(3) .73537(2) -.028395(19) .03124(8) Uani d . 1 . . Se Se2 -.79351(3) .74032(2) -.432007(19) .03581(9) Uani d . 1 . . Se P1 -.83080(7) .67341(5) -.11638(4) .02149(13) Uani d . 1 . . P P2 -.90042(7) .76748(5) -.31108(4) .02327(14) Uani d . 1 . . P N1 -.7895(2) .73987(15) -.20496(14) .0236(4) Uani d . 1 . . N H1A -.6904 .7650 -.1932 .028 Uiso calc R 1 . . H C1 -.9082(3) .54645(19) -.18486(17) .0249(5) Uani d . 1 . . C C2 -1.0282(3) .4902(2) -.15798(19) .0319(6) Uani d . 1 . . C H2A -1.0651 .5165 -.1012 .038 Uiso calc R 1 . . H C3 -1.0943(3) .3955(2) -.2139(2) .0412(7) Uani d . 1 . . C H3A -1.1770 .3576 -.1956 .049 Uiso calc R 1 . . H C4 -1.0401(4) .3567(2) -.2958(2) .0446(8) Uani d . 1 . . C H4A -1.0865 .2925 -.3346 .054 Uiso calc R 1 . . H C5 -.9192(4) .4105(2) -.3213(2) .0413(7) Uani d . 1 . . C H5A -.8810 .3825 -.3770 .050 Uiso calc R 1 . . H C6 -.8517(3) .5052(2) -.26686(18) .0314(6) Uani d . 1 . . C H6A -.7678 .5419 -.2851 .038 Uiso calc R 1 . . H C7 -.6344(3) .66554(19) -.04324(17) .0250(5) Uani d . 1 . . C C8 -.5264(3) .6161(2) -.0863(2) .0346(6) Uani d . 1 . . C H8A -.5548 .5854 -.1547 .042 Uiso calc R 1 . . H C9 -.3770(3) .6114(2) -.0295(3) .0463(8) Uani d . 1 . . C H9A -.3035 .5775 -.0592 .056 Uiso calc R 1 . . H C10 -.3347(3) .6555(3) .0693(2) .0473(8) Uani d . 1 . . C H10A -.2322 .6517 .1076 .057 Uiso calc R 1 . . H C11 -.4399(3) .7052(3) .1134(2) .0496(8) Uani d . 1 . . C H11A -.4097 .7364 .1816 .060 Uiso calc R 1 . . H C12 -.5915(3) .7094(2) .05715(19) .0382(7) Uani d . 1 . . C H12A -.6652 .7423 .0876 .046 Uiso calc R 1 . . H C13 -1.0922(3) .69482(19) -.33269(17) .0262(5) Uani d . 1 . . C C14 -1.1278(3) .6028(2) -.39839(18) .0315(6) Uani d . 1 . . C H14A -1.0518 .5779 -.4321 .038 Uiso calc R 1 . . H C15 -1.2738(3) .5468(2) -.4151(2) .0426(7) Uani d . 1 . . C H15A -1.2967 .4829 -.4586 .051 Uiso calc R 1 . . H C16 -1.3853(3) .5842(3) -.3686(2) .0471(8) Uani d . 1 . . C H16A -1.4855 .5459 -.3807 .057 Uiso calc R 1 . . H C17 -1.3536(3) .6768(3) -.3044(2) .0438(7) Uani d . 1 . . C H17A -1.4320 .7027 -.2736 .053 Uiso calc R 1 . . H C18 -1.2047(3) .7322(2) -.28525(19) .0323(6) Uani d . 1 . . C H18A -1.1808 .7950 -.2400 .039 Uiso calc R 1 . . H C19 -.9308(3) .90087(19) -.28247(18) .0271(5) Uani d . 1 . . C C20 -.9827(3) .9556(2) -.3600(2) .0392(7) Uani d . 1 . . C H20A -.9990 .9234 -.4276 .047 Uiso calc R 1 . . H C21 -1.0106(4) 1.0570(2) -.3389(2) .0529(9) Uani d . 1 . . C H21A -1.0491 1.0935 -.3919 .064 Uiso calc R 1 . . H C22 -.9823(4) 1.1049(2) -.2406(2) .0542(9) Uani d . 1 . . C H22A -.9983 1.1749 -.2262 .065 Uiso calc R 1 . . H C23 -.9308(4) 1.0513(2) -.1635(2) .0497(8) Uani d . 1 . . C H23A -.9121 1.0843 -.0961 .060 Uiso calc R 1 . . H C24 -.9061(3) .9493(2) -.18416(19) .0380(6) Uani d . 1 . . C H24A -.8721 .9124 -.1307 .046 Uiso calc R 1 . . H C25 -.5005(5) .9567(4) -.2162(3) .1024(19) Uani d . 1 . . C H25A -.5189 .9292 -.2883 .123 Uiso calc R 1 . . H H25B -.5825 1.0017 -.2070 .123 Uiso calc R 1 . . H C26 -.3596(7) 1.0102(3) -.1846(3) .117(2) Uani d . 1 . . C H26A -.3674 1.0839 -.1872 .141 Uiso calc R 1 . . H H26B -.2886 .9858 -.2269 .141 Uiso calc R 1 . . H C27 -.2985(5) .9933(3) -.0777(3) .0803(14) Uani d . 1 . . C H27A -.1831 .9935 -.0616 .096 Uiso calc R 1 . . H H27B -.3274 1.0464 -.0295 .096 Uiso calc R 1 . . H C28 -.3789(3) .8899(3) -.0767(2) .0458(7) Uani d . 1 . . C H28A -.3074 .8366 -.0830 .055 Uiso calc R 1 . . H H28B -.4138 .8885 -.0136 .055 Uiso calc R 1 . . H C29 -1.6615(5) .2240(3) -.4237(3) .0775(13) Uani d . 1 . . C H29A -1.7195 .2535 -.4808 .093 Uiso calc R 1 . . H H29B -1.7253 .2222 -.3732 .093 Uiso calc R 1 . . H C30 -1.5043(5) .2843(3) -.3789(3) .0711(11) Uani d . 1 . . C H30A -1.4632 .3152 -.4305 .085 Uiso calc R 1 . . H H30B -1.5113 .3396 -.3249 .085 Uiso calc R 1 . . H C31 -1.6218(5) .1181(4) -.4579(4) .1060(18) Uani d . 1 . . C H31A -1.6841 .0651 -.4344 .127 Uiso calc R 1 . . H H31B -1.6424 .1035 -.5319 .127 Uiso calc R 1 . . H C32 -1.4515(4) .1209(3) -.4119(3) .0597(9) Uani d . 1 . . C H32A -1.4318 .0597 -.3792 .072 Uiso calc R 1 . . H H32B -1.3903 .1214 -.4639 .072 Uiso calc R 1 . . H O1 -.5089(3) .8730(2) -.15946(18) .0759(9) Uani d . 1 . . O O2 -1.4060(3) .2116(2) -.3400(2) .0729(7) Uani d . 1 . . O 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 Se1 .03099(14) .03448(16) .02975(14) .00822(11) .01185(10) -.00015(11) Se2 .04014(16) .04474(18) .02508(13) .00840(13) .01300(11) .00342(12) P1 .0222(3) .0213(3) .0209(3) .0035(2) .0052(2) .0019(2) P2 .0260(3) .0226(3) .0201(3) .0032(3) .0040(2) .0015(3) N1 .0213(9) .0259(11) .0232(9) .0014(8) .0038(8) .0056(9) C1 .0285(12) .0201(12) .0239(11) .0060(10) .0000(9) .0034(10) C2 .0361(14) .0271(14) .0303(13) .0023(11) .0016(11) .0067(11) C3 .0482(17) .0288(15) .0400(15) -.0067(13) -.0041(13) .0123(13) C4 .067(2) .0203(14) .0343(15) -.0016(14) -.0115(14) .0047(12) C5 .066(2) .0281(15) .0265(13) .0193(14) .0019(13) .0004(12) C6 .0395(14) .0263(14) .0278(12) .0113(12) .0046(11) .0036(11) C7 .0233(11) .0248(13) .0280(12) .0025(10) .0050(9) .0097(11) C8 .0274(13) .0361(16) .0402(15) .0046(12) .0080(11) .0048(13) C9 .0293(14) .0415(18) .069(2) .0093(13) .0080(14) .0145(17) C10 .0288(14) .054(2) .0584(19) .0025(14) -.0038(14) .0304(17) C11 .0404(16) .071(2) .0298(14) -.0061(16) -.0064(12) .0129(15) C12 .0327(14) .0519(19) .0291(13) .0033(13) .0052(11) .0078(13) C13 .0273(12) .0263(13) .0227(11) .0040(10) .0006(9) .0046(10) C14 .0362(14) .0265(14) .0274(12) .0045(11) -.0022(11) .0036(11) C15 .0458(17) .0310(16) .0396(15) -.0063(13) -.0096(13) .0041(13) C16 .0333(15) .051(2) .0488(17) -.0114(14) -.0059(13) .0133(16) C17 .0269(13) .060(2) .0431(16) .0041(14) .0048(12) .0097(16) C18 .0300(13) .0350(15) .0294(13) .0054(11) .0038(11) .0007(12) C19 .0303(12) .0234(13) .0269(12) .0041(10) .0035(10) .0056(11) C20 .0541(17) .0354(16) .0279(13) .0105(14) .0051(12) .0086(12) C21 .086(2) .0343(17) .0415(16) .0198(17) .0089(16) .0167(15) C22 .084(2) .0257(16) .0518(19) .0169(16) .0092(17) .0083(15) C23 .080(2) .0306(16) .0328(15) .0181(16) .0017(15) -.0043(13) C24 .0564(18) .0275(15) .0278(13) .0135(13) .0016(12) .0050(12) C25 .081(3) .115(4) .093(3) -.053(3) -.037(2) .084(3) C26 .181(5) .068(3) .062(3) -.064(3) -.046(3) .032(2) C27 .110(3) .062(3) .0447(19) -.040(2) -.023(2) .0176(19) C28 .0414(16) .052(2) .0389(15) -.0047(14) -.0020(13) .0135(15) C29 .084(3) .083(3) .065(2) .045(3) .002(2) .013(2) C30 .103(3) .043(2) .076(3) .012(2) .031(2) .019(2) C31 .076(3) .086(3) .129(4) .032(3) -.017(3) -.029(3) C32 .066(2) .054(2) .065(2) .0075(18) .0208(18) .0176(19) O1 .0602(14) .0791(18) .0706(16) -.0410(13) -.0293(12) .0512(15) O2 .0687(17) .0558(16) .0827(19) -.0001(13) -.0040(14) .0105(15) 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 Se1 P1 . 2.0967(7) yes Se2 P2 . 2.0990(7) yes P1 N1 . 1.6896(19) yes P1 C1 . 1.815(3) yes P1 C7 . 1.820(2) yes P2 N1 . 1.6804(19) yes P2 C19 . 1.812(3) yes P2 C13 . 1.818(2) yes N1 O1 . 2.815(3) yes N1 H1A . .8800 ? C1 C2 . 1.390(4) ? C1 C6 . 1.400(3) ? C2 C3 . 1.390(4) ? C2 H2A . .9500 ? C3 C4 . 1.379(4) ? C3 H3A . .9500 ? C4 C5 . 1.370(4) ? C4 H4A . .9500 ? C5 C6 . 1.387(4) ? C5 H5A . .9500 ? C6 H6A . .9500 ? C7 C12 . 1.390(3) ? C7 C8 . 1.389(3) ? C8 C9 . 1.387(4) ? C8 H8A . .9500 ? C9 C10 . 1.370(4) ? C9 H9A . .9500 ? C10 C11 . 1.378(4) ? C10 H10A . .9500 ? C11 C12 . 1.399(4) ? C11 H11A . .9500 ? C12 H12A . .9500 ? C13 C14 . 1.388(4) ? C13 C18 . 1.390(3) ? C14 C15 . 1.387(4) ? C14 H14A . .9500 ? C15 C16 . 1.375(4) ? C15 H15A . .9500 ? C16 C17 . 1.384(4) ? C16 H16A . .9500 ? C17 C18 . 1.401(4) ? C17 H17A . .9500 ? C18 H18A . .9500 ? C19 C24 . 1.388(3) ? C19 C20 . 1.392(3) ? C20 C21 . 1.389(4) ? C20 H20A . .9500 ? C21 C22 . 1.382(4) ? C21 H21A . .9500 ? C22 C23 . 1.377(4) ? C22 H22A . .9500 ? C23 C24 . 1.386(4) ? C23 H23A . .9500 ? C24 H24A . .9500 ? C25 C26 . 1.330(6) yes C25 O1 . 1.451(4) yes C25 H25A . .9900 ? C25 H25B . .9900 ? C26 C27 . 1.515(4) yes C26 H26A . .9900 ? C26 H26B . .9900 ? C27 C28 . 1.494(4) yes C27 H27A . .9900 ? C27 H27B . .9900 ? C28 O1 . 1.410(3) yes C28 H28A . .9900 ? C28 H28B . .9900 ? C29 C30 . 1.500(6) yes C29 C31 . 1.511(6) yes C29 H29A . .9900 ? C29 H29B . .9900 ? C30 O2 . 1.426(4) yes C30 H30A . .9900 ? C30 H30B . .9900 ? C31 C32 . 1.489(5) yes C31 H31A . .9900 ? C31 H31B . .9900 ? C32 O2 . 1.422(4) yes C32 H32A . .9900 ? C32 H32B . .9900 ?