data_2008495 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _publ_section_title ; 5-Ethyl-2-phenyl-1-(2,4,6-trichlorophenyl)-3-trifluoromethyl- 1H-1,2,4-triazolium hexachloroantimonate ; loop_ _publ_author_name 'Xian-Jun Liu' 'Yu-Bo Fan' 'Yi Liu' 'Quan-Rui Wang' _chemical_formula_moiety 'C17 H12 Cl3 F3 N3 (Sb Cl6)' _chemical_formula_sum 'C17 H12 Cl9 F3 N3 Sb1' _chemical_formula_iupac '(C17 H12 Cl3 F3 N3) [Sb Cl6]' _chemical_formula_weight 756.12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' _cell_length_a 11.5860(10) _cell_length_b 15.480(2) _cell_length_c 15.4080(10) _cell_angle_alpha 90 _cell_angle_beta 103.436(8) _cell_angle_gamma 90 _cell_volume 2688.1(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293.0 _exptl_crystal_density_diffrn 1.868 _diffrn_ambient_temperature 293 _refine_ls_R_factor_obs .030 _refine_ls_wR_factor_obs .038 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Sb .17561(2) .88052(2) .77574(2) .04456(8) Uij ? ? Cl(1) -.43016(9) .24458(8) .55699(9) .0793(4) Uij ? ? Cl(2) -.28960(10) -.07265(7) .48913(9) .0822(4) Uij ? ? Cl(3) .03202(8) .17959(7) .58777(7) .0605(3) Uij ? ? Cl(4) .02000(10) .86099(8) .64777(7) .0730(3) Uij ? ? Cl(5) .31490(10) .83721(9) .69359(8) .0809(4) Uij ? ? Cl(6) .32990(10) .89962(8) .90351(8) .0832(4) Uij ? ? Cl(7) .03610(10) .92351(8) .85836(9) .0825(4) Uij ? ? Cl(8) .15610(10) .73578(6) .81704(8) .0691(3) Uij ? ? Cl(9) .19410(10) 1.02477(7) .73364(8) .0810(4) Uij ? ? F(1) -.0549(4) .5254(2) .7502(2) .1240(10) Uij ? ? F(2) -.2219(3) .4874(2) .7735(2) .1080(10) Uij ? ? F(3) -.0668(2) .4203(2) .8359(2) .0803(9) Uij ? ? N(1) -.1488(3) .4293(2) .5999(2) .0578(10) Uij ? ? N(2) -.1556(3) .3151(2) .6851(2) .0434(8) Uij ? ? N(3) -.1759(2) .2886(2) .5969(2) .0426(8) Uij ? ? C(1) -.1721(3) .3593(2) .5475(2) .0500(10) Uij ? ? C(2) -.1399(3) .4000(2) .6814(2) .0500(10) Uij ? ? C(3) -.1894(5) .3588(3) .4487(3) .0620(10) Uij ? ? C(4) -.0772(5) .3723(4) .4195(3) .073(2) Uij ? ? C(5) -.1197(4) .4593(3) .7615(3) .0660(10) Uij ? ? C(6) -.1654(3) .2563(2) .7568(2) .0455(10) Uij ? ? C(7) -.2638(4) .2619(3) .7903(3) .071(2) Uij ? ? C(8) -.2728(5) .2076(4) .8596(4) .089(2) Uij ? ? C(9) -.1839(6) .1492(3) .8917(3) .081(2) Uij ? ? C(10) -.0870(5) .1452(3) .8580(3) .0710(10) Uij ? ? C(11) -.0744(4) .1997(3) .7891(3) .0540(10) Uij ? ? C(12) -.2027(3) .2011(2) .5710(2) .0396(9) Uij ? ? C(13) -.3194(3) .1731(2) .5502(2) .0455(10) Uij ? ? C(14) -.3464(4) .0890(3) .5249(2) .0510(10) Uij ? ? C(15) -.2561(4) .0328(2) .5208(2) .0500(10) Uij ? ? C(16) -.1390(4) .0591(2) .5410(3) .0510(10) Uij ? ? C(17) -.1126(3) .1437(2) .5653(2) .0419(9) Uij ? ? H(1) -.234(4) .312(3) .428(3) .070(10) Uij ? ? H(2) -.258(4) .390(3) .424(3) .060(10) Uij ? ? H(3) -.032(4) .431(3) .447(3) .090(10) Uij ? ? H(4) -.090(5) .367(3) .357(4) .110(10) Uij ? ? H(5) -.017(4) .327(3) .444(3) .090(10) Uij ? ? H(6) -.323(4) .290(3) .765(3) .080(10) Uij ? ? H(7) -.346(5) .211(4) .880(4) .120(10) Uij ? ? H(8) -.189(4) .115(3) .935(3) .090(10) Uij ? ? H(9) -.020(5) .113(3) .874(4) .100(10) Uij ? ? H(10) -.008(3) .202(2) .765(2) .050(10) Uij ? ? H(11) -.425(3) .075(2) .510(2) .050(10) Uij ? ? H(12) -.076(3) .021(2) .541(2) .046(9) Uij ? ? 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 Sb .0563(2) .03710(10) .04050(10) .00140(10) .01170(10) .00534(10) Cl(1) .0559(6) .0731(8) .1125(9) .0208(5) .0268(6) .0007(7) Cl(2) .1177(10) .0465(6) .0956(9) -.0232(6) .0518(8) -.0188(6) Cl(3) .0463(5) .0653(6) .0707(6) .0015(4) .0155(4) .0062(5) Cl(4) .0720(7) .0774(8) .0601(6) -.0120(6) -.0040(5) .0071(5) Cl(5) .0784(8) .0944(9) .0820(8) -.0035(7) .0434(6) -.0065(7) Cl(6) .0970(9) .0729(8) .0625(7) -.0002(7) -.0166(6) .0015(6) Cl(7) .1082(9) .0645(7) .0904(8) .0216(7) .0546(7) .0042(6) Cl(8) .0960(8) .0380(5) .0787(7) .0030(5) .0316(6) .0126(5) Cl(9) .1142(10) .0472(6) .0739(7) -.0149(6) .0061(6) .0199(5) F(1) .215(4) .075(2) .090(2) -.062(2) .053(2) -.033(2) F(2) .116(2) .119(3) .085(2) .048(2) .016(2) -.040(2) F(3) .106(2) .077(2) .0520(10) .011(2) .0050(10) -.0140(10) N(1) .086(2) .040(2) .049(2) .005(2) .019(2) .0030(10) N(2) .056(2) .041(2) .0350(10) .0050(10) .0140(10) .0000(10) N(3) .057(2) .038(2) .0350(10) .0050(10) .0130(10) .0000(10) C(1) .068(2) .037(2) .045(2) -.001(2) .015(2) .005(2) C(2) .067(2) .042(2) .044(2) .004(2) .018(2) .000(2) C(3) .093(3) .053(3) .040(2) -.008(2) .011(2) .004(2) C(4) .095(4) .079(4) .046(2) .021(3) .021(2) .009(2) C(5) .095(3) .051(3) .054(2) .005(2) .018(2) -.009(2) C(6) .059(2) .045(2) .034(2) .001(2) .015(2) .0010(10) C(7) .074(3) .083(3) .062(3) .016(3) .030(2) .019(2) C(8) .093(4) .106(4) .083(3) .001(3) .049(3) .028(3) C(9) .122(5) .068(3) .055(3) -.016(3) .026(3) .016(2) C(10) .096(4) .059(3) .053(2) .006(3) .006(2) .010(2) C(11) .061(2) .054(2) .046(2) .003(2) .009(2) .004(2) C(12) .051(2) .038(2) .032(2) .0020(10) .0140(10) .0030(10) C(13) .046(2) .048(2) .044(2) .006(2) .016(2) .005(2) C(14) .053(2) .057(2) .044(2) -.011(2) .014(2) .002(2) C(15) .072(3) .039(2) .046(2) -.006(2) .028(2) -.003(2) C(16) .064(2) .041(2) .056(2) .011(2) .031(2) .006(2) C(17) .049(2) .041(2) .038(2) .004(2) .0150(10) .0030(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 Sb Cl(4) ? ? 2.3620(10) no Sb Cl(5) ? ? 2.3670(10) no Sb Cl(6) ? ? 2.3500(10) no Sb Cl(7) ? ? 2.3730(10) no Sb Cl(8) ? ? 2.3550(10) no Sb Cl(9) ? ? 2.3490(10) no Cl(1) C(13) ? ? 1.716(4) no Cl(2) C(15) ? ? 1.722(4) no Cl(3) C(17) ? ? 1.722(4) no F(1) C(5) ? ? 1.304(5) no F(2) C(5) ? ? 1.315(5) no F(3) C(5) ? ? 1.314(5) no N(1) C(1) ? ? 1.340(5) yes N(1) C(2) ? ? 1.316(4) yes N(2) N(3) ? ? 1.387(4) yes N(2) C(2) ? ? 1.330(4) yes N(2) C(6) ? ? 1.456(4) yes N(3) C(1) ? ? 1.340(4) yes N(3) C(12) ? ? 1.427(4) yes C(1) C(3) ? ? 1.488(5) yes C(2) C(5) ? ? 1.513(5) yes C(3) C(4) ? ? 1.486(7) yes C(6) C(7) ? ? 1.360(5) no C(6) C(11) ? ? 1.372(5) no C(7) C(8) ? ? 1.381(6) no C(8) C(9) ? ? 1.374(8) no C(9) C(10) ? ? 1.343(7) no C(10) C(11) ? ? 1.390(6) no C(12) C(13) ? ? 1.384(5) no C(12) C(17) ? ? 1.388(4) no C(13) C(14) ? ? 1.374(5) no C(14) C(15) ? ? 1.374(5) no C(15) C(16) ? ? 1.382(5) no C(16) C(17) ? ? 1.377(5) no