#------------------------------------------------------------------------------ #$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011580.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_2011580 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1394 _journal_page_last 1395 _publ_section_title ; Phase change in tetraphenylphosphonium perchlorate ; loop_ _publ_author_name 'Batten, Stuart R.' 'Harris, Alexander R.' 'Murray, Keith S.' _chemical_name_common ; Tetraphenylphosphonium perchlorate ; _chemical_formula_moiety 'C24 H20 P +, Cl O4 -' _chemical_formula_sum 'C24 H20 Cl O4 P' _chemical_formula_weight 438.82 _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M 'I -4' _symmetry_space_group_name_Hall 'I -4' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' _cell_length_a 17.0481(4) _cell_length_b 17.0481(4) _cell_length_c 13.7568(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3998.24(16) _cell_formula_units_Z 8 _cell_measurement_temperature 123(2) _exptl_crystal_density_diffrn 1.458 _diffrn_ambient_temperature 123(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 Cl1 .5000 .5000 .0000 .02392(17) Uani d S 1 . . Cl O1 .43107(12) .49866(10) -.05823(14) .0683(6) Uani d . 1 . . O Cl2 .5000 .0000 .2500 .02114(16) Uani d S 1 . . Cl O2 .45890(9) .05492(9) .18958(13) .0472(4) Uani d . 1 . . O Cl3 .5000 .5000 .5000 .01817(15) Uani d S 1 . . Cl O3 .55610(12) .53822(12) .55890(17) .0776(8) Uani d . 1 . . O Cl4 1.0000 .5000 .2500 .02563(17) Uani d S 1 . . Cl O41 1.0371(4) .4925(6) .1677(4) .163(4) Uani d P .50 . . O O42 1.0847(3) .4969(4) .2330(4) .0969(17) Uani d P .50 . . O P1 1.25774(2) .74761(4) .87594(2) .01245(9) Uani d . 1 . . P C1 1.27460(8) .83300(8) .94939(11) .0144(3) Uani d . 1 . . C C2 1.34319(9) .87823(9) .94194(12) .0186(3) Uani d . 1 . . C H2A 1.3819 .8659 .8947 .022 Uiso calc R 1 . . H C3 1.35378(10) .94126(9) 1.00454(14) .0233(3) Uani d . 1 . . C H3A 1.4006 .9713 1.0011 .028 Uiso calc R 1 . . H C4 1.29655(11) .96079(9) 1.07217(13) .0237(3) Uani d . 1 . . C H4A 1.3045 1.0038 1.1150 .028 Uiso calc R 1 . . H C5 1.22744(11) .91719(9) 1.07712(13) .0231(3) Uani d . 1 . . C H5A 1.1875 .9318 1.1217 .028 Uiso calc R 1 . . H C6 1.21680(10) .85277(9) 1.01740(11) .0188(3) Uani d . 1 . . C H6A 1.1705 .8221 1.0225 .023 Uiso calc R 1 . . H C7 1.24378(8) .66584(8) .95617(10) .0140(3) Uani d . 1 . . C C8 1.30483(9) .64715(9) 1.02079(11) .0196(3) Uani d . 1 . . C H8A 1.3519 .6770 1.0207 .024 Uiso calc R 1 . . H C9 1.29602(10) .58498(9) 1.08456(13) .0232(3) Uani d . 1 . . C H9A 1.3376 .5711 1.1272 .028 Uiso calc R 1 . . H C10 1.22610(10) .54285(9) 1.08615(13) .0217(3) Uani d . 1 . . C H10A 1.2195 .5013 1.1314 .026 Uiso calc R 1 . . H C11 1.16589(9) .56112(9) 1.02194(13) .0206(3) Uani d . 1 . . C H11A 1.1186 .5317 1.0230 .025 Uiso calc R 1 . . H C12 1.17474(8) .62224(9) .95625(12) .0168(3) Uani d . 1 . . C H12A 1.1340 .6343 .9116 .020 Uiso calc R 1 . . H C13 1.33910(8) .72979(10) .79592(11) .0161(3) Uani d . 1 . . C C14 1.35693(9) .78723(11) .72696(11) .0234(3) Uani d . 1 . . C H14A 1.3275 .8345 .7248 .028 Uiso calc R 1 . . H C15 1.41761(10) .77507(14) .66181(13) .0320(4) Uani d . 1 . . C H15A 1.4310 .8148 .6163 .038 Uiso calc R 1 . . H C16 1.45880(10) .70495(13) .66306(13) .0293(4) Uani d . 1 . . C H16A 1.4992 .6962 .6168 .035 Uiso calc R 1 . . H C17 1.44170(9) .64768(11) .73101(13) .0259(4) Uani d . 1 . . C H17A 1.4705 .6000 .7314 .031 Uiso calc R 1 . . H C18 1.38207(9) .65989(10) .79912(12) .0193(3) Uani d . 1 . . C H18A 1.3709 .6213 .8469 .023 Uiso calc R 1 . . H C19 1.17206(8) .76092(9) .80204(10) .0132(3) Uani d . 1 . . C C20 1.12613(8) .82850(9) .80668(12) .0164(3) Uani d . 1 . . C H20A 1.1392 .8692 .8509 .020 Uiso calc R 1 . . H C21 1.06126(9) .83598(10) .74637(13) .0194(3) Uani d . 1 . . C H21A 1.0302 .8822 .7490 .023 Uiso calc R 1 . . H C22 1.04162(9) .77626(10) .68230(12) .0199(3) Uani d . 1 . . C H22A .9975 .7820 .6406 .024 Uiso calc R 1 . . H C23 1.08635(9) .70787(10) .67890(12) .0201(3) Uani d . 1 . . C H23A 1.0718 .6664 .6364 .024 Uiso calc R 1 . . H C24 1.15208(9) .70031(10) .73751(11) .0176(3) Uani d . 1 . . C H24A 1.1834 .6543 .7340 .021 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 Cl1 .0263(2) .0263(2) .0192(4) .000 .000 .000 O1 .0846(13) .0463(10) .0739(12) .0161(10) -.0578(11) -.0097(9) Cl2 .0167(2) .0167(2) .0300(4) .000 .000 .000 O2 .0343(8) .0466(9) .0608(10) .0028(7) -.0134(7) .0233(8) Cl3 .0179(2) .0179(2) .0188(3) .000 .000 .000 O3 .0713(14) .0720(13) .0893(16) .0022(10) -.0469(12) -.0368(12) Cl4 .0285(3) .0285(3) .0199(4) .000 .000 .000 O41 .191(10) .196(7) .103(4) .038(9) .123(5) -.003(7) O42 .044(2) .152(5) .094(4) .024(3) .023(2) -.015(4) P1 .01132(16) .01236(18) .0137(2) -.00024(14) .00027(13) .00016(12) C1 .0157(6) .0112(6) .0164(7) -.0011(5) -.0020(5) .0007(5) C2 .0148(7) .0151(7) .0260(8) -.0009(5) -.0007(6) .0007(6) C3 .0221(8) .0151(7) .0328(9) -.0036(5) -.0059(7) .0003(6) C4 .0344(9) .0139(7) .0228(8) -.0019(6) -.0062(7) -.0023(6) C5 .0331(9) .0183(7) .0178(8) -.0011(6) .0025(7) -.0012(6) C6 .0226(8) .0162(7) .0176(7) -.0037(6) .0043(6) -.0012(6) C7 .0154(6) .0116(6) .0151(6) -.0006(5) -.0011(5) .0012(5) C8 .0202(7) .0177(7) .0210(8) -.0048(5) -.0066(6) .0030(6) C9 .0283(9) .0208(7) .0205(8) -.0021(6) -.0097(6) .0042(6) C10 .0274(8) .0162(7) .0214(8) -.0015(6) .0011(6) .0058(6) C11 .0169(7) .0163(7) .0286(9) -.0014(5) .0007(6) .0046(6) C12 .0134(6) .0156(7) .0213(7) -.0006(5) .0002(5) .0004(6) C13 .0117(6) .0209(7) .0158(7) .0003(5) .0004(5) -.0007(6) C14 .0170(7) .0335(9) .0198(8) .0047(6) .0035(6) .0094(7) C15 .0191(8) .0560(13) .0209(8) .0038(8) .0021(6) .0120(8) C16 .0161(7) .0529(12) .0190(8) .0024(7) .0032(6) -.0056(8) C17 .0155(7) .0302(9) .0321(10) .0018(6) .0011(6) -.0113(7) C18 .0156(6) .0181(7) .0244(8) -.0002(5) .0014(6) -.0054(6) C19 .0105(6) .0153(7) .0136(6) -.0006(5) .0009(5) .0006(5) C20 .0156(6) .0149(7) .0187(7) .0007(5) -.0008(6) .0000(5) C21 .0153(7) .0191(7) .0239(8) .0018(5) -.0022(6) .0015(6) C22 .0156(7) .0268(8) .0174(7) -.0017(6) -.0015(6) .0039(6) C23 .0197(7) .0244(8) .0161(7) -.0028(6) -.0028(6) -.0031(6) C24 .0180(7) .0177(7) .0172(7) .0021(5) .0002(6) -.0035(6) 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 Cl1 O1 2_665 1.4224(15) no Cl1 O1 4_655 1.4224(15) no Cl1 O1 3_565 1.4224(15) no Cl1 O1 . 1.4224(15) yes Cl2 O2 7 1.4346(14) no Cl2 O2 2_655 1.4347(14) no Cl2 O2 8_545 1.4347(14) no Cl2 O2 . 1.4347(14) yes Cl3 O3 3_566 1.4127(16) no Cl3 O3 2_665 1.4128(16) no Cl3 O3 . 1.4128(17) yes Cl3 O3 4_656 1.4128(16) no Cl4 O41 8_645 1.303(4) no Cl4 O41 7_565 1.303(4) no Cl4 O41 . 1.303(4) yes Cl4 O41 2_765 1.303(4) no Cl4 O42 8_645 1.463(4) no Cl4 O42 7_565 1.463(4) no Cl4 O42 2_765 1.463(4) no Cl4 O42 . 1.463(4) yes P1 C7 . 1.7940(14) yes P1 C19 . 1.7940(14) yes P1 C1 . 1.7952(15) yes P1 C13 . 1.7966(15) yes C1 C6 . 1.400(2) no C1 C2 . 1.405(2) no C2 C3 . 1.389(2) no C3 C4 . 1.389(2) no C4 C5 . 1.395(2) no C5 C6 . 1.383(2) no C7 C12 . 1.3920(19) no C7 C8 . 1.405(2) no C8 C9 . 1.384(2) no C9 C10 . 1.392(2) no C10 C11 . 1.389(2) no C11 C12 . 1.388(2) no C13 C14 . 1.397(2) no C13 C18 . 1.399(2) no C14 C15 . 1.384(2) no C15 C16 . 1.386(3) no C16 C17 . 1.383(3) no C17 C18 . 1.398(2) no C19 C20 . 1.3944(19) no C19 C24 . 1.4041(19) no C20 C21 . 1.389(2) no C21 C22 . 1.388(2) no C22 C23 . 1.394(2) no C23 C24 . 1.387(2) no