#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011214.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_2011214 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 986 _journal_page_last 988 _publ_section_title ; Benzyltriphenylphosphonium glutaconaldehydate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Muthuraman, Meiyappan' 'Nicoud, Jean-Fran\,cois' "Masse, Ren\'e" 'Desiraju, Gautam R.' _chemical_formula_moiety 'C25 H22 P + , C5 H5 O2 -' _chemical_formula_sum 'C30 H27 O2 P' _chemical_formula_structural 'C25 H22 P + , C5 H5 O2 -' _chemical_formula_weight 450.52 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y,1/2-z' ' -x, -y, -z' ' +x,1/2-y,1/2+z' _cell_length_a 12.9830(10) _cell_length_b 11.4350(10) _cell_length_c 17.028(2) _cell_angle_alpha 90 _cell_angle_beta 95.35(2) _cell_angle_gamma 90 _cell_volume 2517.0(4) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _exptl_crystal_density_diffrn 1.189 _diffrn_ambient_temperature 296.2 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_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy P .30174(3) .04186(3) .59864(2) .04091(13) Uani d ? . 1.000 O1 .07113(9) .46135(11) .31557(8) .0913(5) Uani d ? . 1.000 O2 .49757(9) .76097(11) .52492(7) .0836(5) Uani d ? . 1.000 C1 .22084(11) -.08083(12) .61374(9) .0446(5) Uani d ? . 1.000 C2 .12640(13) -.0934(2) .56941(10) .0619(6) Uani d ? . 1.000 C3 .06630(10) -.1907(2) .58080(10) .0865(8) Uani d ? . 1.000 C4 .0988(2) -.2737(2) .6341(2) .1066(10) Uani d ? . 1.000 C5 .1924(2) -.2634(2) .6769(2) .1028(9) Uani d ? . 1.000 C6 .25390(13) -.1670(2) .66799(11) .0701(6) Uani d ? . 1.000 C7 .40634(11) .04830(13) .67518(9) .0450(5) Uani d ? . 1.000 C8 .49173(13) -.02390(10) .67337(10) .0623(6) Uani d ? . 1.000 C9 .56947(13) -.0207(2) .73501(12) .0796(7) Uani d ? . 1.000 C10 .5625(2) .0533(2) .79709(12) .0809(8) Uani d ? . 1.000 C11 .4786(2) .1250(2) .79922(10) .0771(7) Uani d ? . 1.000 C12 .40121(13) .12400(10) .73853(10) .0617(6) Uani d ? . 1.000 C13 .22857(10) .17393(12) .60053(8) .0428(5) Uani d ? . 1.000 C14 .13318(12) .17741(13) .63094(10) .0555(5) Uani d ? . 1.000 C15 .07921(12) .2822(2) .63044(11) .0707(7) Uani d ? . 1.000 C16 .1203(2) .3812(2) .60068(12) .0748(7) Uani d ? . 1.000 C17 .2156(2) .3793(2) .57299(10) .0675(6) Uani d ? . 1.000 C18 .27031(11) .27610(10) .57284(9) .0549(5) Uani d ? . 1.000 C19 .35432(10) .02719(12) .50449(8) .0468(5) Uani d ? . 1.000 C20 .27452(11) .03510(10) .43454(8) .0445(5) Uani d ? . 1.000 C21 .24971(12) .14250(10) .39924(10) .0577(6) Uani d ? . 1.000 C22 .17320(10) .1512(2) .33705(10) .0723(7) Uani d ? . 1.000 C23 .12070(10) .0538(2) .30937(10) .0773(7) Uani d ? . 1.000 C24 .14470(10) -.0523(2) .34194(11) .0719(7) Uani d ? . 1.000 C25 .22360(13) -.06290(10) .40448(10) .0620(6) Uani d ? . 1.000 C26 .15870(10) .4976(2) .33616(12) .0718(7) Uani d ? . 1.000 C27 .19424(12) .5644(2) .40103(11) .0650(6) Uani d ? . 1.000 C28 .29515(13) .5969(2) .41590(10) .0609(6) Uani d ? . 1.000 C29 .34425(13) .66360(10) .47599(10) .0638(6) Uani d ? . 1.000 C30 .44590(10) .6945(2) .47825(11) .0738(7) Uani d ? . 1.000 H1 .1001 -.0341 .5307 .082 Uiso c ? . 1.000 H2 -.0008 -.1923 .5467 .082 Uiso c ? . 1.000 H3 .0561 -.3355 .6425 .082 Uiso c ? . 1.000 H4 .2167 -.3166 .7197 .082 Uiso c ? . 1.000 H5 .3143 -.1546 .6995 .082 Uiso c ? . 1.000 H6 .4930 -.0759 .6341 .082 Uiso c ? . 1.000 H7 .6232 -.0729 .7316 .082 Uiso c ? . 1.000 H8 .6130 .0537 .8395 .082 Uiso c ? . 1.000 H9 .4781 .1804 .8405 .082 Uiso c ? . 1.000 H10 .3409 .1764 .7358 .082 Uiso c ? . 1.000 H11 .1047 .1077 .6510 .082 Uiso c ? . 1.000 H12 .0094 .2809 .6533 .082 Uiso c ? . 1.000 H13 .0882 .4457 .6041 .082 Uiso c ? . 1.000 H14 .2548 .4434 .5549 .082 Uiso c ? . 1.000 H15 .3328 .2737 .5543 .082 Uiso c ? . 1.000 H16 .3909 -.0471 .5097 .082 Uiso c ? . 1.000 H17 .3977 .0878 .5047 .082 Uiso c ? . 1.000 H18 .2848 .2123 .4186 .082 Uiso c ? . 1.000 H19 .1524 .2300 .3126 .082 Uiso c ? . 1.000 H20 .0636 .0595 .2652 .082 Uiso c ? . 1.000 H21 .1131 -.1195 .3251 .082 Uiso c ? . 1.000 H22 .2397 -.1346 .4245 .082 Uiso c ? . 1.000 H23 .2218 .4675 .3021 .082 Uiso c ? . 1.000 H24 .1373 .5903 .4355 .082 Uiso c ? . 1.000 H25 .3322 .5704 .3724 .082 Uiso c ? . 1.000 H26 .3052 .6934 .5199 .082 Uiso c ? . 1.000 H27 .4831 .6551 .4289 .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 P .0387(2) .0417(3) .0425(3) -.0018(2) .0048(2) .0025(2) O1 .0594(8) .0936(10) .1169(12) -.0150(7) -.0131(8) .0037(8) O2 .0926(9) .0786(9) .0770(9) -.0366(8) -.0059(7) .0006(7) C1 .0461(9) .0394(10) .0500(10) -.0032(7) .0135(8) -.0016(8) C2 .0589(11) .0598(12) .0696(12) -.0173(9) .0191(9) -.0163(9) C3 .0708(13) .079(2) .115(2) -.0348(12) .0335(13) -.0380(10) C4 .100(2) .0510(10) .181(3) -.0310(10) .080(2) -.023(2) C5 .116(2) .060(2) .143(2) .0070(10) .071(2) .0370(10) C6 .0736(12) .0591(12) .0810(10) -.0040(10) .0259(10) .0169(10) C7 .0449(9) .0474(10) .0427(10) -.0012(8) .0038(7) .0021(8) C8 .0583(11) .0733(12) .0540(11) .0098(9) -.0013(9) -.0036(9) C9 .0603(12) .106(2) .0700(10) .0199(11) -.0078(11) .0020(12) C10 .0700(13) .103(2) .0640(10) -.0045(12) -.0219(11) .0038(12) C11 .0900(10) .0780(10) .0593(13) -.0024(12) -.0166(11) -.0156(10) C12 .0669(11) .0607(12) .0555(12) -.0008(9) -.0038(9) -.0059(10) C13 .0442(9) .0427(10) .0411(9) -.0026(7) .0016(7) .0002(7) C14 .0515(10) .0498(11) .0657(12) .0037(8) .0079(9) -.0031(9) C15 .0616(11) .0613(13) .090(2) .0065(10) .0116(10) -.0119(11) C16 .0810(10) .0515(13) .088(2) .0207(11) -.0102(12) -.0121(11) C17 .0890(10) .0440(12) .0691(13) -.0062(10) .0025(11) .0035(9) C18 .0581(10) .0479(11) .0589(11) -.0025(9) .0057(8) .0041(9) C19 .0443(9) .0502(10) .0463(10) -.0008(7) .0064(7) .0039(8) C20 .0433(9) .0522(11) .0392(10) -.0030(8) .0098(7) -.0017(8) C21 .0650(11) .0596(12) .0475(11) .0018(9) .0002(9) .0024(9) C22 .0782(13) .082(2) .0545(12) .0065(11) -.0051(10) .0062(11) C23 .0602(12) .119(2) .0520(12) -.0048(12) .0011(9) -.0015(13) C24 .0731(13) .087(2) .0560(13) -.0281(11) .0097(10) -.0194(11) C25 .0761(12) .0589(12) .0523(12) -.0062(10) .0140(10) -.0066(9) C26 .0533(12) .0709(13) .090(2) -.0102(10) .0017(10) .0018(11) C27 .0512(11) .0699(13) .0730(13) -.0016(9) .0020(9) .0087(10) C28 .0559(11) .0595(12) .0678(12) -.0040(9) .0087(9) .0024(10) C29 .0641(12) .0595(12) .0672(13) -.0057(9) .0029(10) .0015(10) C30 .0722(13) .0738(13) .0760(10) -.0205(11) .0071(10) -.0057(11) 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 P C1 . . 1.786(2) ? P C13 . . 1.786(2) ? P C7 . . 1.794(2) ? P C19 . . 1.808(2) ? O1 C26 . . 1.230(3) ? O2 C30 . . 1.249(3) ? C1 C2 . . 1.386(3) ? C1 C6 . . 1.391(3) ? C2 H1 . . .98 no C2 C3 . . 1.383(3) ? C3 H2 . . 1.00 no C3 C4 . . 1.353(4) ? C4 H3 . . .92 no C4 C5 . . 1.363(4) ? C5 H4 . . .98 no C5 C6 . . 1.378(4) ? C6 H5 . . .92 no C7 C8 . . 1.385(3) ? C7 C12 . . 1.390(3) ? C8 H6 . . .90 no C8 C9 . . 1.387(3) ? C9 H7 . . .92 no C9 C10 . . 1.364(4) ? C10 H8 . . .93 no C10 C11 . . 1.366(3) ? C11 H9 . . .95 no C11 C12 . . 1.372(3) ? C12 H10 . . .98 no C13 C14 . . 1.387(3) ? C13 C18 . . 1.389(3) ? C14 H11 . . .96 no C14 C15 . . 1.388(3) ? C15 H12 . . 1.02 no C15 C16 . . 1.368(3) ? C16 H13 . . .85 no C16 C17 . . 1.366(3) ? C17 H14 . . .96 no C17 C18 . . 1.377(3) ? C18 H15 . . .90 no C19 H17 . . .89 no C19 H16 . . .97 no C19 C20 . . 1.507(3) ? C20 C25 . . 1.376(3) ? C20 C21 . . 1.391(3) ? C21 H18 . . .96 no C21 C22 . . 1.386(3) ? C22 H19 . . 1.02 no C22 C23 . . 1.366(3) ? C23 H20 . . 1.01 no C23 C24 . . 1.358(3) ? C24 H21 . . .90 no C24 C25 . . 1.412(3) ? C25 H22 . . .91 no C26 H23 . . 1.10 no C26 C27 . . 1.386(3) ? C27 H24 . . 1.03 no C27 C28 . . 1.363(3) ? C28 H25 . . .97 no C28 C29 . . 1.383(3) ? C29 H26 . . 1.00 no C29 C30 . . 1.364(3) ? C30 H27 . . 1.10 no