#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011170.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_2011170 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e292 _journal_page_last e294 _publ_section_title ; Dicyclohexylammonium 2,4-dichlorophenoxyacetate and (2,4-dichlorophenoxyacetato-O,O')bis(triphenylphosphine-P)silver(I) ; loop_ _publ_author_name 'Subramanian, Ramis Rao' 'Anandan, Shanmuga S.' 'Kwek, Kuan Hiang' 'Low, Kum Sang' 'Shanmuga Sundara Raj, S.' 'Fun, Hoong-Kun' 'Razak, Ibrahim Abdul' 'Hanna, John V.' 'Ng, Seik Weng' _chemical_formula_moiety 'C12 H24 N 1+, C8 H5 O3 Cl2 1-' _chemical_formula_sum 'C20 H29 Cl2 N O3' _chemical_formula_iupac 'C12 H24 N 1+, C8 H5 O3 Cl2 1-' _chemical_formula_weight 402.34 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' 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 13.38470(10) _cell_length_b 18.2966(3) _cell_length_c 8.97800(10) _cell_angle_alpha 90.00 _cell_angle_beta 105.2960(10) _cell_angle_gamma 90.00 _cell_volume 2120.78(4) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.260 _diffrn_ambient_temperature 298(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 .46650(10) .41440(10) .31680(10) .1240(10) Uani d . 1 . . Cl Cl2 .53340(10) .69770(10) .2262(3) .1830(10) Uani d . 1 . . Cl O1 .0899(2) .44180(10) -.2712(2) .0610(10) Uani d . 1 . . O O2 .1316(2) .4660(2) -.0237(2) .0780(10) Uani d . 1 . . O O3 .3296(2) .41930(10) .0152(3) .0700(10) Uani d . 1 . . O N1 -.0964(2) .50620(10) -.2593(3) .0450(10) Uani d . 1 . . N C1 .1509(2) .4430(2) -.1408(3) .0440(10) Uani d . 1 . . C C2 .2572(2) .4121(2) -.1317(3) .0560(10) Uani d . 1 . . C C3 .3723(2) .4859(2) .0565(3) .0600(10) Uani d . 1 . . C C4 .4422(2) .4910(3) .2021(4) .0800(10) Uani d . 1 . . C C5 .4909(3) .5564(4) .2523(5) .102(2) Uani d . 1 . . C C6 .4721(3) .6167(3) .1582(7) .105(2) Uani d . 1 . . C C7 .4038(3) .6123(2) .0156(5) .0870(10) Uani d . 1 . . C C8 .3542(2) .5478(2) -.0341(4) .0670(10) Uani d . 1 . . C C9 -.0977(2) .5778(2) -.3391(3) .0450(10) Uani d . 1 . . C C10 -.0086(2) .6243(2) -.2492(4) .0650(10) Uani d . 1 . . C C11 -.0064(3) .6970(2) -.3291(5) .0820(10) Uani d . 1 . . C C12 -.1074(3) .7380(2) -.3492(5) .0830(10) Uani d . 1 . . C C13 -.1973(3) .6915(2) -.4356(5) .0780(10) Uani d . 1 . . C C14 -.2001(2) .6172(2) -.3606(4) .0630(10) Uani d . 1 . . C C15 -.1766(2) .4509(2) -.3327(3) .0450(10) Uani d . 1 . . C C16 -.1667(3) .3852(2) -.2288(3) .0630(10) Uani d . 1 . . C C17 -.2454(3) .3274(2) -.3016(4) .0790(10) Uani d . 1 . . C C18 -.2369(3) .3051(2) -.4601(4) .0690(10) Uani d . 1 . . C C19 -.2421(3) .3705(2) -.5636(4) .0650(10) Uani d . 1 . . C C20 -.1650(2) .4292(2) -.4898(3) .0530(10) Uani d . 1 . . C H1a -.031(3) .483(2) -.250(4) .070(10) Uiso d . 1 . . H H1b -.102(3) .519(2) -.169(4) .070(10) Uiso d . 1 . . H H2a .2500 .3606 -.1584 .084 Uiso calc R 1 . . H H2b .2849 .4364 -.2081 .084 Uiso calc R 1 . . H H5 .5366 .5596 .3501 .152 Uiso calc R 1 . . H H7 .3910 .6533 -.0481 .131 Uiso calc R 1 . . H H8 .3073 .5457 -.1311 .101 Uiso calc R 1 . . H H9 -.0873 .5685 -.4415 .067 Uiso calc R 1 . . H H10a .0562 .5987 -.2403 .098 Uiso calc R 1 . . H H10b -.0159 .6326 -.1459 .098 Uiso calc R 1 . . H H11a .0059 .6887 -.4295 .123 Uiso calc R 1 . . H H11b .0502 .7264 -.2686 .123 Uiso calc R 1 . . H H12a -.1164 .7507 -.2487 .124 Uiso calc R 1 . . H H12b -.1054 .7829 -.4059 .124 Uiso calc R 1 . . H H13a -.1925 .6844 -.5406 .118 Uiso calc R 1 . . H H13b -.2615 .7171 -.4404 .118 Uiso calc R 1 . . H H14a -.2145 .6236 -.2610 .095 Uiso calc R 1 . . H H14b -.2552 .5879 -.4249 .095 Uiso calc R 1 . . H H15 -.2454 .4725 -.3454 .068 Uiso calc R 1 . . H H16a -.1773 .3998 -.1302 .094 Uiso calc R 1 . . H H16b -.0974 .3651 -.2101 .094 Uiso calc R 1 . . H H17a -.2354 .2847 -.2352 .119 Uiso calc R 1 . . H H17b -.3145 .3461 -.3101 .119 Uiso calc R 1 . . H H18a -.1719 .2796 -.4502 .103 Uiso calc R 1 . . H H18b -.2928 .2717 -.5064 .103 Uiso calc R 1 . . H H19a -.3114 .3908 -.5880 .097 Uiso calc R 1 . . H H19b -.2282 .3551 -.6596 .097 Uiso calc R 1 . . H H20a -.0953 .4113 -.4793 .079 Uiso calc R 1 . . H H20b -.1754 .4718 -.5564 .079 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 .0610(10) .237(2) .0680(10) .0310(10) .0050(10) .0520(10) Cl2 .0880(10) .191(2) .270(2) -.0430(10) .0470(10) -.158(2) O1 .0470(10) .090(2) .0420(10) .0100(10) .0050(10) -.0040(10) O2 .0660(10) .131(2) .0430(10) .0170(10) .0250(10) -.0130(10) O3 .0450(10) .091(2) .06400 .0060(10) -.0030(10) .0140(10) N1 .0440(10) .059(2) .0320(10) .0060(10) .0110(10) -.0020(10) C1 .0390(10) .055(2) .0390(10) .0010(10) .0130(10) .0000(10) C2 .043(2) .067(2) .057(2) .006(2) .0100(10) -.005(2) C3 .0340(10) .096(3) .047(2) .005(2) .0060(10) -.007(2) C4 .034(2) .155(4) .048(2) .010(2) .0080(10) -.011(2) C5 .042(2) .191(6) .071(3) -.004(3) .013(2) -.056(3) C6 .052(2) .142(4) .127(4) -.014(3) .033(3) -.077(4) C7 .058(2) .092(3) .114(3) -.003(2) .027(2) -.033(3) C8 .052(2) .085(2) .060(2) .002(2) .006(2) -.012(2) C9 .046(2) .053(2) .0380(10) .0000(10) .0150(10) -.0030(10) C10 .054(2) .067(2) .070(2) -.002(2) .007(2) -.013(2) C11 .070(2) .062(2) .115(3) -.013(2) .027(2) -.015(2) C12 .094(3) .054(2) .104(3) .006(2) .032(2) -.011(2) C13 .075(2) .068(2) .087(3) .012(2) .014(2) .014(2) C14 .050(2) .066(2) .071(2) .007(2) .011(2) .009(2) C15 .0380(10) .054(2) .046(2) .0040(10) .0140(10) .0010(10) C16 .090(2) .062(2) .044(2) .000(2) .033(2) .006(2) C17 .103(3) .065(2) .088(3) -.013(2) .056(2) .001(2) C18 .074(2) .062(2) .074(2) -.013(2) .025(2) -.009(2) C19 .060(2) .069(2) .057(2) -.007(2) .001(2) -.004(2) C20 .057(2) .061(2) .037(2) -.008(2) .0080(10) .0010(10) 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 C4 . 1.720(5) no Cl2 C6 . 1.726(5) no O1 C1 . 1.239(3) no O2 C1 . 1.222(3) no O3 C3 . 1.356(4) no O3 C2 . 1.421(4) no N1 C9 . 1.491(4) no N1 C15 . 1.496(4) no C1 C2 . 1.514(4) no C3 C8 . 1.377(5) no C3 C4 . 1.395(4) no C4 C5 . 1.380(7) no C5 C6 . 1.372(7) no C6 C7 . 1.365(7) no C7 C8 . 1.371(5) no C9 C10 . 1.513(4) no C9 C14 . 1.514(4) no C10 C11 . 1.515(5) no C11 C12 . 1.515(5) no C12 C13 . 1.511(5) no C13 C14 . 1.522(5) no C15 C16 . 1.506(4) no C15 C20 . 1.512(4) no C16 C17 . 1.514(5) no C17 C18 . 1.513(5) no C18 C19 . 1.506(5) no C19 C20 . 1.514(4) no N1 H1a . .95(4) no N1 H1b . .86(4) no C2 H2a . .9700 no C2 H2b . .9700 no C5 H5 . .9300 no C7 H7 . .9300 no C8 H8 . .9300 no C9 H9 . .9800 no C10 H10a . .9700 no C10 H10b . .9700 no C11 H11a . .9700 no C11 H11b . .9700 no C12 H12a . .9700 no C12 H12b . .9700 no C13 H13a . .9700 no C13 H13b . .9700 no C14 H14a . .9700 no C14 H14b . .9700 no C15 H15 . .9800 no C16 H16a . .9700 no C16 H16b . .9700 no C17 H17a . .9700 no C17 H17b . .9700 no C18 H18a . .9700 no C18 H18b . .9700 no C19 H19a . .9700 no C19 H19b . .9700 no C20 H20a . .9700 no C20 H20b . .9700 no