#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011920.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_2011920 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 491 _journal_page_last 492 _publ_section_title ; Cyclohexylammonium (2'-hydroxybiphenyl)-2-phosphonate ; loop_ _publ_author_name 'Kumara Swamy, K. C.' 'Said, Musa A.' _chemical_formula_moiety 'C6 H11 NH3 + , C12 H10 O4 P - ' _chemical_formula_sum 'C18 H24 N O4 P' _chemical_formula_weight 349.35 _chemical_melting_point 453 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 21' _symmetry_space_group_name_Hall 'P 2c -2ac' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y, z+1/2' 'x+1/2, -y, z' _cell_length_a 30.992(7) _cell_length_b 8.613(4) _cell_length_c 6.721(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1794(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.293 _diffrn_ambient_temperature 293(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 P .08666(5) .09910(19) -.0075(2) .0347(4) Uani d . 1 . . P O1 .09107(15) .0695(6) .2088(7) .0446(13) Uani d . 1 . . O O2 .04362(15) .0982(6) -.1006(8) .0494(13) Uani d . 1 . . O O3 .11314(14) -.0261(5) -.1318(7) .0421(11) Uani d . 1 . . O O4 .15371(18) .0225(6) -.5150(8) .0505(13) Uani d . 1 . . O N .45837(17) .9382(6) .0164(9) .0420(13) Uani d . 1 . . N HA .4860 .9315 -.0185 .063 Uiso calc R 1 . . H HB .4563 .9836 .1350 .063 Uiso calc R 1 . . H HC .4441 .9942 -.0734 .063 Uiso calc R 1 . . H C1 .1538(2) -.0808(8) -.0790(10) .0377(15) Uani d . 1 . . C C2 .1571(3) -.2171(9) .0206(12) .0546(19) Uani d . 1 . . C H2 .1323 -.2717 .0554 .065 Uiso calc R 1 . . H C3 .1977(4) -.2760(11) .0712(13) .071(3) Uani d . 1 . . C H3 .2002 -.3712 .1355 .085 Uiso calc R 1 . . H C4 .2330(3) -.1931(10) .0256(12) .064(2) Uani d . 1 . . C H4 .2600 -.2298 .0635 .077 Uiso calc R 1 . . H C5 .2302(2) -.0572(10) -.0745(11) .052(2) Uani d . 1 . . C H5 .2553 -.0037 -.1061 .062 Uiso calc R 1 . . H C6 .1903(2) .0050(8) -.1317(10) .0396(15) Uani d . 1 . . C C7 .1884(2) .1496(9) -.2489(10) .0390(15) Uani d . 1 . . C C8 .1700(2) .1562(9) -.4379(10) .0425(17) Uani d . 1 . . C C9 .1692(2) .2944(9) -.5413(13) .056(2) Uani d . 1 . . C H9 .1562 .2985 -.6658 .068 Uiso calc R 1 . . H C10 .1872(3) .4248(10) -.4635(16) .068(3) Uani d . 1 . . C H10 .1861 .5175 -.5342 .082 Uiso calc R 1 . . H C11 .2072(3) .4204(10) -.2812(16) .065(2) Uani d . 1 . . C H11 .2204 .5084 -.2295 .078 Uiso calc R 1 . . H C12 .2071(3) .2838(10) -.1769(12) .056(2) Uani d . 1 . . C H12 .2202 .2814 -.0525 .068 Uiso calc R 1 . . H C13 .4562(3) .6910(9) .2048(11) .051(2) Uani d . 1 . . C H13A .4497 .7478 .3256 .061 Uiso calc R 1 . . H H13B .4873 .6807 .1949 .061 Uiso calc R 1 . . H C14 .4357(3) .5309(11) .2137(14) .062(2) Uani d . 1 . . C H14A .4047 .5413 .2316 .075 Uiso calc R 1 . . H H14B .4471 .4740 .3265 .075 Uiso calc R 1 . . H C15 .4449(3) .4409(9) .0208(15) .063(2) Uani d . 1 . . C H15A .4757 .4215 .0101 .076 Uiso calc R 1 . . H H15B .4303 .3413 .0252 .076 Uiso calc R 1 . . H C16 .4299(3) .5305(10) -.1588(14) .060(2) Uani d . 1 . . C H16A .3987 .5381 -.1567 .072 Uiso calc R 1 . . H H16B .4381 .4751 -.2786 .072 Uiso calc R 1 . . H C17 .4491(3) .6919(9) -.1634(11) .051(2) Uani d . 1 . . C H17A .4375 .7487 -.2758 .061 Uiso calc R 1 . . H H17B .4801 .6844 -.1806 .061 Uiso calc R 1 . . H C18 .4393(2) .7791(7) .0268(10) .0382(15) Uani d . 1 . . C H18 .4080 .7889 .0398 .046 Uiso calc R 1 . . H H1 .1094(16) .224(6) -.045(9) .021(14) Uiso d . 1 . . H HO4 .136(4) .034(14) -.59(2) .11(5) Uiso d . 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 .0399(8) .0427(8) .0213(8) -.0006(7) .0000(8) .0031(9) O1 .056(3) .067(3) .010(2) .002(2) .000(2) .001(2) O2 .043(3) .074(3) .032(3) .009(2) -.003(2) .000(3) O3 .040(2) .057(3) .029(2) .004(2) -.003(2) -.005(2) O4 .064(3) .061(3) .027(3) -.004(3) -.017(3) -.004(3) N .049(3) .055(3) .022(3) .001(2) .001(3) -.001(3) C1 .047(4) .045(4) .021(3) .006(3) -.002(3) -.007(3) C2 .070(5) .059(4) .034(4) .008(4) .006(4) .008(4) C3 .117(8) .066(5) .030(5) .033(6) -.003(5) .005(4) C4 .080(6) .083(6) .028(4) .032(5) -.019(4) -.006(4) C5 .042(4) .081(5) .032(4) .008(4) -.009(3) -.015(4) C6 .048(4) .053(4) .018(3) .006(3) -.005(3) -.009(3) C7 .035(3) .056(4) .026(3) -.002(3) .000(3) -.005(3) C8 .047(4) .051(4) .030(4) -.007(3) -.002(3) -.001(3) C9 .062(5) .064(5) .043(5) -.003(4) .000(4) .011(4) C10 .075(5) .063(5) .067(7) -.011(4) .011(5) .012(5) C11 .064(5) .064(5) .066(6) -.019(4) .009(5) -.011(5) C12 .063(5) .072(5) .034(4) -.017(4) -.003(4) -.008(4) C13 .072(6) .060(5) .022(4) .012(4) .002(4) .004(4) C14 .079(6) .069(5) .040(4) .011(5) .007(4) .012(4) C15 .081(5) .053(4) .056(5) .005(4) .001(5) .003(5) C16 .079(6) .060(5) .041(4) -.009(5) -.011(4) -.002(4) C17 .068(5) .063(5) .021(4) -.001(4) -.005(3) -.001(4) C18 .039(3) .044(3) .031(4) .000(3) .006(3) .002(3) 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 H1 . 1.31(5) ? P O2 . 1.473(5) y P O1 . 1.482(5) y P O3 . 1.592(5) y O3 C1 . 1.390(8) ? O4 C8 . 1.359(9) ? N C18 . 1.493(8) ? C1 C2 . 1.356(10) ? C1 C6 . 1.399(10) ? C2 C3 . 1.399(12) ? C3 C4 . 1.342(12) ? C4 C5 . 1.353(11) ? C5 C6 . 1.400(10) ? C6 C7 . 1.475(10) ? C7 C12 . 1.380(10) ? C7 C8 . 1.394(10) ? C8 C9 . 1.379(11) ? C9 C10 . 1.359(12) ? C10 C11 . 1.373(14) ? C11 C12 . 1.369(12) ? C13 C18 . 1.510(10) ? C13 C14 . 1.520(13) ? C14 C15 . 1.538(13) ? C15 C16 . 1.507(13) ? C16 C17 . 1.513(12) ? C17 C18 . 1.513(10) ? _cod_database_code 2011920