#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012511.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_2012511 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o108 _journal_page_last o111 _publ_section_title ; New electron-deficient chiral phosphines: synthesis and structure of [(4R,5R)-1,3-bis(trifluoromethanesulfonyl)perhydro-1,3,2-benzodiazaphosphol- 2-yl] substituted amines ; loop_ _publ_author_name "Konya, Den\'es" 'Philouze, Christian' 'Gimbert, Yves' 'Greene, Andrew E.' _chemical_formula_moiety 'C10 H16 F6 N3 O4 P S2' _chemical_formula_sum 'C10 H16 F6 N3 O4 P S2' _chemical_formula_structural 'C10 H16 F6 N3 O4 P S2' _chemical_formula_weight 451.34 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P1' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' _cell_length_a 8.972(2) _cell_length_b 9.116(6) _cell_length_c 12.990(7) _cell_angle_alpha 97.40(4) _cell_angle_beta 104.03(4) _cell_angle_gamma 60.58(4) _cell_volume 897.8(9) _cell_formula_units_Z 2 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.670 _diffrn_ambient_temperature 293 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_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy S13 .74601(8) -.16281(9) .39594(5) .0601(2) Uani d ? . 1.000 S14 .42988(7) .24040(7) .05433(4) .04550(10) Uani d ? . 1.000 P2 .64602(6) .10912(7) .25814(4) .04320(10) Uani d ? . 1.000 F19 .9284(3) -.3171(3) .2516(2) .1114(6) Uani d ? . 1.000 F20 .9839(3) -.4718(3) .3810(2) .1248(7) Uani d ? . 1.000 F21 .7511(3) -.4036(3) .2609(2) .1072(7) Uani d ? . 1.000 F22 .3710(3) .5333(2) .1387(2) .1034(6) Uani d ? . 1.000 F23 .1438(2) .5052(2) .0915(2) .0979(6) Uani d ? . 1.000 F24 .2557(3) .5384(2) -.0252(2) .1002(6) Uani d ? . 1.000 O15 .8729(3) -.1095(3) .4379(2) .0968(7) Uani d ? . 1.000 O16 .6789(3) -.2161(3) .4634(2) .0848(6) Uani d ? . 1.000 O17 .5926(2) .2232(2) .04750(10) .0630(4) Uani d ? . 1.000 O18 .3334(2) .1879(2) -.02980(10) .0604(4) Uani d ? . 1.000 N1 .5956(2) -.0295(2) .31100(10) .0469(4) Uani d ? . 1.000 N3 .4450(2) .1696(2) .16590(10) .0392(4) Uani d ? . 1.000 N10 .5951(2) .2767(3) .3356(2) .0548(5) Uani d ? . 1.000 C4 .3478(3) .0784(3) .1738(2) .0522(5) Uani d ? . 1.000 C5 .4108(3) .0112(3) .2830(2) .0587(6) Uani d ? . 1.000 C6 .3521(3) -.1130(4) .2951(2) .0701(7) Uani d ? . 1.000 C7 .1599(4) -.0387(4) .2577(3) .0901(9) Uani d ? . 1.000 C8 .0835(4) .0506(5) .1541(3) .0904(9) Uani d ? . 1.000 C9 .1549(3) .1622(4) .1371(3) .0736(8) Uani d ? . 1.000 C11 .8579(4) -.3486(4) .3174(3) .0799(8) Uani d ? . 1.000 C12 .2909(4) .4689(3) .0667(2) .0683(7) Uani d ? . 1.000 C25 .7401(4) .2975(4) .4020(3) .0914(9) Uani d ? . 1.000 C26 .4288(4) .3851(4) .3688(2) .0682(7) Uani d ? . 1.000 H1 .3908 -.0179 .1290 .063 Uiso c ? . 1.000 H2 .3534 .1047 .3268 .070 Uiso c ? . 1.000 H3 .3825 -.1418 .3678 .084 Uiso c ? . 1.000 H4 .4085 -.2114 .2544 .084 Uiso c ? . 1.000 H5 .1313 -.1274 .2513 .108 Uiso c ? . 1.000 H6 .1066 .0397 .3102 .108 Uiso c ? . 1.000 H7 .1042 -.0320 .0990 .109 Uiso c ? . 1.000 H8 -.0390 .1185 .1494 .109 Uiso c ? . 1.000 H9 .1261 .1860 .0637 .088 Uiso c ? . 1.000 H10 .1042 .2645 .1758 .088 Uiso c ? . 1.000 H11 .7588 .2646 .4724 .110 Uiso c ? . 1.000 H12 .8430 .2292 .3747 .110 Uiso c ? . 1.000 H13 .7130 .4122 .4020 .110 Uiso c ? . 1.000 H14 .4282 .3409 .4309 .082 Uiso c ? . 1.000 H15 .3354 .3892 .3136 .082 Uiso c ? . 1.000 H16 .4150 .4954 .3832 .082 Uiso c ? . 1.000 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 S13 .0560(3) .0686(3) .0410(3) -.0195(3) -.0007(2) .0165(2) S14 .0511(2) .0442(2) .0376(2) -.0182(2) .0107(2) .0035(2) P2 .0343(2) .0513(3) .0429(3) -.0196(2) .0057(2) .0027(2) F19 .0970(10) .1100(10) .1070(10) -.0130(10) .0565(9) .0200(10) F20 .0960(10) .0880(10) .121(2) .0170(10) .0150(10) .0490(10) F21 .1040(10) .0730(10) .118(2) -.0250(10) .0230(10) -.0170(10) F22 .1330(10) .0543(8) .1050(10) -.0425(8) .0020(10) -.0085(9) F23 .0790(10) .0610(10) .1260(10) .0008(8) .0442(9) .0110(10) F24 .1200(10) .0702(9) .0920(10) -.0258(9) .0110(10) .0413(8) O15 .0780(10) .114(2) .0790(10) -.0460(10) -.0350(10) .0290(10) O16 .0850(10) .1010(10) .0580(10) -.0288(9) .0160(8) .0325(9) O17 .0647(8) .0729(9) .0634(9) -.0350(6) .0235(7) .0084(7) O18 .0711(9) .0685(9) .0375(8) -.0327(7) .0044(7) .0014(7) N1 .0419(8) .0531(9) .0417(9) -.0202(6) .0014(7) .0101(7) N3 .0358(7) .0458(8) .0348(8) -.0178(6) .0068(6) .0033(6) N10 .0562(9) .0650(10) .0490(10) -.0367(7) .0076(8) -.0077(8) C4 .0467(9) .0780(10) .0410(10) -.0378(8) .0013(8) .0080(9) C5 .0415(9) .0670(10) .0680(10) -.0230(8) .0075(9) .0190(10) C6 .0790(10) .0910(10) .0650(10) -.0585(9) .0090(10) .0110(10) C7 .0630(10) .106(2) .121(2) -.0470(10) .0260(10) .019(2) C8 .0640(10) .151(2) .082(2) -.0730(10) .0050(10) .009(2) C9 .0370(10) .081(2) .093(2) -.0200(10) -.0010(10) .025(2) C11 .061(2) .068(2) .077(2) .0020(10) .0180(10) .0240(10) C12 .081(2) .0470(10) .0620(10) -.0190(10) .0100(10) .0070(10) C25 .083(2) .108(2) .089(2) -.0620(10) .003(2) -.025(2) C26 .0800(10) .0740(10) .0620(10) -.0440(10) .0300(10) -.0240(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag P2 N1 . . 1.791(2) yes P2 N3 . . 1.771(2) yes P2 N10 . . 1.642(2) yes S13 O15 . . 1.416(2) no S13 O16 . . 1.421(2) no S13 N1 . . 1.590(2) no S13 C11 . . 1.816(3) no S14 O17 . . 1.414(2) no S14 O18 . . 1.409(2) no S14 N3 . . 1.611(2) no S14 C12 . . 1.838(3) no F19 C11 . . 1.310(4) no F20 C11 . . 1.327(3) no F21 C11 . . 1.321(4) no F22 C12 . . 1.298(4) no F23 C12 . . 1.307(4) no F24 C12 . . 1.319(3) no N1 C5 . . 1.469(3) no N3 C4 . . 1.496(3) no N10 C25 . . 1.459(4) no N10 C26 . . 1.463(3) no C4 C5 . . 1.484(3) no C4 C9 . . 1.483(3) no C4 H1 . . .95 no C5 C6 . . 1.502(4) no C5 H2 . . .95 no C6 C7 . . 1.483(4) no C6 H3 . . .95 no C6 H4 . . .95 no C7 C8 . . 1.494(5) no C7 H5 . . .95 no C7 H6 . . .95 no C8 C9 . . 1.504(5) no C8 H7 . . .95 no C8 H8 . . .95 no C9 H9 . . .95 no C9 H10 . . .95 no C25 H11 . . .95 no C25 H12 . . .95 no C25 H13 . . .95 no C26 H14 . . .95 no C26 H15 . . .95 no C26 H16 . . .95 no