#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011202.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_2011202 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1033 _journal_page_last 1034 _publ_section_title ; 1:1 Molecular complex of triphenylmethanol and triphenylphosphine oxide ; _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 'Steiner, Thomas' _chemical_formula_moiety 'C19 H16 O , C18 H15 OP ' _chemical_formula_sum 'C37 H31 O2 P' _chemical_formula_weight 538.59 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.483(2) _cell_length_b 15.994(3) _cell_length_c 10.988(2) _cell_angle_alpha 90.00 _cell_angle_beta 104.50(3) _cell_angle_gamma 90.00 _cell_volume 1443.3(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.239 _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_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol P .06213(13) -.03935(7) .21381(11) .0438(3) Uani d P .50 . . P C1 .06213(13) -.03935(7) .21381(11) .0438(3) Uani d P .50 . . C O .0896(3) -.05192(14) .0968(2) .0585(6) Uani d . 1 . . O H100 .041(7) -.014(4) .054(5) .05(3) Uiso d P .49(7) . . H C11 .1161(3) -.12423(17) .3073(2) .0434(6) Uani d . 1 . . C C21 .0448(4) -.14780(19) .4029(3) .0532(7) Uani d . 1 . . C H21 -.0363 -.1146 .4210 .074(11) Uiso calc R 1 . . H C31 .0931(4) -.2201(2) .4715(3) .0640(9) Uani d . 1 . . C H31 .0455 -.2349 .5360 .084(11) Uiso calc R 1 . . H C41 .2113(4) -.2697(2) .4441(3) .0671(9) Uani d . 1 . . C H41 .2422 -.3191 .4883 .072(10) Uiso calc R 1 . . H C51 .2838(4) -.2463(2) .3510(3) .0671(9) Uani d . 1 . . C H51 .3651 -.2795 .3331 .069(10) Uiso calc R 1 . . H C61 .2374(4) -.17403(19) .2839(3) .0559(7) Uani d . 1 . . C H61 .2888 -.1586 .2218 .047(8) Uiso calc R 1 . . H C12 -.1380(3) -.02597(17) .2089(3) .0461(6) Uani d . 1 . . C C22 -.2449(4) -.0804(2) .1308(3) .0681(9) Uani d . 1 . . C H22 -.2045 -.1218 .0875 .069(10) Uiso calc R 1 . . H C32 -.4089(5) -.0738(3) .1170(4) .0891(13) Uani d . 1 . . C H32 -.4790 -.1107 .0643 .126(17) Uiso calc R 1 . . H C42 -.4712(4) -.0136(3) .1799(5) .0892(14) Uani d . 1 . . C H42 -.5831 -.0093 .1694 .108(14) Uiso calc R 1 . . H C52 -.3682(5) .0405(3) .2585(4) .0787(11) Uani d . 1 . . C H52 -.4099 .0812 .3021 .084(12) Uiso calc R 1 . . H C62 -.2012(4) .0340(2) .2726(3) .0587(8) Uani d . 1 . . C H62 -.1314 .0708 .3258 .050(8) Uiso calc R 1 . . H C13 .1614(3) .04257(18) .2924(3) .0481(7) Uani d . 1 . . C C23 .1548(4) .1162(2) .2264(3) .0720(10) Uani d . 1 . . C H23 .0927 .1188 .1437 .062(9) Uiso calc R 1 . . H C33 .2383(5) .1859(2) .2805(4) .0880(12) Uani d . 1 . . C H33 .2311 .2355 .2353 .102(13) Uiso calc R 1 . . H C43 .3328(5) .1819(2) .4020(4) .0809(11) Uani d . 1 . . C H43 .3903 .2288 .4389 .094(12) Uiso calc R 1 . . H C53 .3421(4) .1093(2) .4681(4) .0727(10) Uani d . 1 . . C H53 .4066 .1067 .5501 .091(12) Uiso calc R 1 . . H C63 .2564(4) .0398(2) .4142(3) .0581(8) Uani d . 1 . . C H63 .2627 -.0094 .4604 .059(9) 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 P .0401(6) .0410(6) .0451(6) .0023(5) .0013(5) .0012(5) C1 .0401(6) .0410(6) .0451(6) .0023(5) .0013(5) .0012(5) O .0593(13) .0551(13) .0561(13) .0095(11) .0050(10) -.0006(11) C11 .0438(14) .0475(15) .0336(13) -.0059(12) -.0003(11) -.0025(11) C21 .0544(17) .0570(17) .0452(16) .0011(15) .0066(13) .0093(13) C31 .068(2) .067(2) .0515(17) -.0042(17) .0047(16) .0221(16) C41 .074(2) .0487(18) .063(2) -.0010(17) -.0109(18) .0108(16) C51 .070(2) .0572(19) .065(2) .0131(17) -.0008(17) -.0020(17) C61 .0586(18) .0591(18) .0478(17) -.0003(15) .0091(14) -.0021(14) C12 .0474(15) .0459(15) .0470(15) .0037(12) .0154(12) .0083(12) C22 .0557(19) .067(2) .080(2) -.0083(17) .0134(17) -.0099(19) C32 .056(2) .087(3) .114(3) -.013(2) .002(2) .011(3) C42 .0445(19) .102(3) .121(4) .007(2) .020(2) .048(3) C52 .070(2) .081(3) .097(3) .031(2) .044(2) .026(2) C62 .0568(18) .0615(19) .0594(18) .0083(16) .0175(15) .0061(16) C13 .0436(14) .0525(16) .0451(14) .0103(13) .0052(12) -.0004(13) C23 .077(2) .060(2) .064(2) .0097(18) -.0114(18) .0054(17) C33 .096(3) .056(2) .097(3) .003(2) -.003(2) .015(2) C43 .076(2) .062(2) .091(3) -.0059(19) -.006(2) -.011(2) C53 .070(2) .068(2) .067(2) -.0015(18) -.0066(18) -.0081(19) C63 .0604(18) .0600(19) .0479(16) .0027(15) .0021(14) -.0030(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 P O . 1.378(2) ? P C13 . 1.675(3) ? P C11 . 1.695(3) ? P C12 . 1.699(3) ? P H100 . 1.76(6) ? O H100 . .82(6) ? C11 C61 . 1.376(4) ? C11 C21 . 1.388(4) ? C21 C31 . 1.386(4) ? C21 H21 . .9300 ? C31 C41 . 1.370(5) ? C31 H31 . .9300 ? C41 C51 . 1.371(5) ? C41 H41 . .9300 ? C51 C61 . 1.374(4) ? C51 H51 . .9300 ? C61 H61 . .9300 ? C12 C62 . 1.373(4) ? C12 C22 . 1.388(4) ? C22 C32 . 1.365(5) ? C22 H22 . .9300 ? C32 C42 . 1.366(6) ? C32 H32 . .9300 ? C42 C52 . 1.370(6) ? C42 H42 . .9300 ? C52 C62 . 1.390(4) ? C52 H52 . .9300 ? C62 H62 . .9300 ? C13 C23 . 1.377(4) ? C13 C63 . 1.379(4) ? C23 C33 . 1.374(5) ? C23 H23 . .9300 ? C33 C43 . 1.375(5) ? C33 H33 . .9300 ? C43 C53 . 1.362(5) ? C43 H43 . .9300 ? C53 C63 . 1.379(4) ? C53 H53 . .9300 ? C63 H63 . .9300 ? _cod_database_code 2011202