#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011171.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_2011171 _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 '[Ag (C8 H5 Cl2 O3) (C18 H15 P)2]' _chemical_formula_sum 'C44 H35 Ag Cl2 O3 P2' _chemical_formula_weight 852.43 _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 13.4500(2) _cell_length_b 25.8202(4) _cell_length_c 11.7071(2) _cell_angle_alpha 90.00 _cell_angle_beta 96.7900(10) _cell_angle_gamma 90.00 _cell_volume 4037.20(10) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.402 _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 Ag1 .83691(2) .096320(10) .79029(2) .04730(10) Uani d . 1 A . Ag Cl1 .45625(9) .11996(6) .26294(9) .0953(4) Uani d . 1 . . Cl Cl2 .3328(2) .25515(8) .56444(19) .1720(10) Uani d . 1 . . Cl P1 1.00941(6) .12158(3) .79246(7) .0433(2) Uani d D 1 . . P P2 .72360(6) .11832(4) .93503(7) .0422(2) Uani d . 1 . . P O1 .7450(2) .02650(10) .6853(2) .0530(10) Uani d . 1 . . O O2 .7239(2) .10330(10) .6037(2) .0700(10) Uani d . 1 . . O O3 .5565(2) .06920(10) .4617(2) .0570(10) Uani d . 1 A . O C1 1.0225(4) .19200(10) .7855(6) .049(4) Uani d PGDU .598(14) A 1 C C2 1.1064(6) .2153(2) .7488(9) .105(4) Uani d PGDU .598(14) A 1 C C3 1.1190(8) .2686(2) .7580(10) .145(6) Uani d PGU .598(14) A 1 C C4 1.0478(7) .29870(10) .8040(10) .147(6) Uani d PGU .598(14) A 1 C C5 .9639(6) .2754(2) .8410(10) .122(5) Uani d PGU .598(14) A 1 C C6 .9512(5) .2221(2) .8310(10) .087(4) Uani d PGDU .598(14) A 1 C C1' 1.0130(8) .1911(2) .7926(7) .072(8) Uani d PGDU .402(14) A 2 C C2' 1.0400(10) .2170(3) .6970(9) .111(6) Uani d PGDU .402(14) A 2 C C3' 1.033(2) .2706(3) .6900(10) .159(9) Uani d PGU .402(14) A 2 C C4' .998(2) .2983(2) .7790(10) .160(10) Uani d PGU .402(14) A 2 C C5' .9710(10) .2724(3) .8750(10) .160(10) Uani d PGU .402(14) A 2 C C6' .9782(9) .2188(3) .8816(9) .074(4) Uani d PGDU .402(14) A 2 C C7 1.0766(4) .0960(3) .6786(4) .055(5) Uani d PGDU .64(2) A 3 C C8 1.0227(4) .0696(4) .5880(6) .069(3) Uani d PGDU .64(2) A 3 C C9 1.0709(6) .0514(5) .4973(5) .086(3) Uani d PGU .64(2) A 3 C C10 1.1731(7) .0595(3) .4973(6) .092(5) Uani d PGU .64(2) A 3 C C11 1.2270(6) .0858(4) .5880(10) .095(4) Uani d PGU .64(2) A 3 C C12 1.1788(5) .1040(4) .6786(9) .076(3) Uani d PGDU .64(2) A 3 C C7' 1.0798(6) .1018(5) .6771(5) .047(7) Uani d PGDU .36(2) A 4 C C8' 1.0316(7) .1010(10) .5653(6) .082(6) Uani d PGDU .36(2) A 4 C C9' 1.0828(9) .0840(10) .4755(7) .099(6) Uani d PGU .36(2) A 4 C C10' 1.1820(10) .0689(7) .4970(10) .080(8) Uani d PGU .36(2) A 4 C C11' 1.2304(9) .0699(7) .6090(10) .070(5) Uani d PGU .36(2) A 4 C C12' 1.1792(7) .0863(6) .6990(7) .054(4) Uani d PGDU .36(2) A 4 C C13 1.0880(2) .10270(10) .9232(3) .0380(10) Uani d . 1 A . C C14 1.0915(3) .0511(2) .9536(4) .0760(10) Uani d . 1 . . C C15 1.1466(3) .0345(2) 1.0540(4) .087(2) Uani d . 1 A . C C16 1.1985(3) .0685(2) 1.1259(3) .0660(10) Uani d . 1 . . C C17 1.1980(3) .1193(2) 1.0964(4) .0770(10) Uani d . 1 A . C C18 1.1426(3) .1366(2) .9953(3) .0620(10) Uani d . 1 . . C C19 .5954(2) .09380(10) .9137(3) .0480(10) Uani d . 1 A . C C20 .5796(3) .0441(2) .8705(3) .0550(10) Uani d . 1 . . C C21 .4839(3) .023(3) .8555(4) .0730(10) Uani d . 1 A . C C22 .4049(3) .0517(2) .8832(4) .0840(10) Uani d . 1 . . C C23 .4184(3) .1005(2) .9260(4) .084(2) Uani d . 1 A . C C24 .5138(3) .1227(2) .9407(3) .0650(10) Uani d . 1 . . C C25 .7103(2) .18820(10) .9414(3) .0490(10) Uani d . 1 A . C C26 .6724(3) .2136(2) .8413(3) .0660(10) Uani d . 1 . . C C27 .6635(4) .2670(2) .8391(4) .0830(10) Uani d . 1 A . C C28 .6950(4) .2956(2) .9353(5) .0850(10) Uani d . 1 . . C C29 .7337(4) .2716(2) 1.0328(4) .089(2) Uani d . 1 A . C C30 .7423(3) .2178(2) 1.0371(3) .0720(10) Uani d . 1 . . C C31 .7682(2) .09840(10) 1.0818(3) .0450(10) Uani d . 1 A . C C32 .7042(3) .0928(2) 1.1659(3) .0640(10) Uani d . 1 . . C C33 .7401(3) .0772(2) 1.2747(3) .0770(10) Uani d . 1 A . C C34 .8397(3) .0662(2) 1.3024(4) .0830(10) Uani d . 1 . . C C35 .9049(3) .0723(2) 1.2209(4) .0860(10) Uani d . 1 A . C C36 .8686(3) .0884(2) 1.1105(3) .0680(10) Uani d . 1 . . C C37 .7001(2) .0578(2) .6166(3) .0440(10) Uani d . 1 A . C C38 .6054(3) .03590(10) .5484(3) .0550(10) Uani d . 1 . . C C39 .5037(2) .11090(10) .4932(3) .0500(10) Uani d . 1 . . C C40 .4522(3) .1390(2) .4033(3) .0620(10) Uani d . 1 A . C C41 .4000(3) .1833(2) .4254(4) .0820(10) Uani d . 1 . . C C42 .3970(4) .1984(2) .5366(5) .093(2) Uani d . 1 A . C C43 .4450(3) .1709(2) .6270(4) .0830(10) Uani d . 1 . . C C44 .4977(3) .1267(2) .6050(3) .0620(10) Uani d . 1 A . C H2 1.1541 .1951 .7182 .158 Uiso calc PR .600(10) A 1 H H3 1.1751 .2841 .7335 .217 Uiso calc PR .600(10) A 1 H H4 1.0562 .3343 .8101 .220 Uiso calc PR .600(10) A 1 H H5 .9162 .2955 .8713 .183 Uiso calc PR .600(10) A 1 H H6 .8951 .2065 .8559 .130 Uiso calc PR .600(10) A 1 H H2' 1.0635 .1985 .6375 .167 Uiso calc PR .400(10) A 2 H H3' 1.0508 .2880 .6264 .239 Uiso calc PR .400(10) A 2 H H4' .9927 .3342 .7749 .241 Uiso calc PR .400(10) A 2 H H5' .9473 .2910 .9345 .236 Uiso calc PR .400(10) A 2 H H6' .9600 .2015 .9456 .111 Uiso calc PR .400(10) A 2 H H8 .9543 .0642 .5880 .103 Uiso calc PR .64(2) A 3 H H9 1.0348 .0338 .4367 .129 Uiso calc PR .64(2) A 3 H H10 1.2054 .0473 .4366 .139 Uiso calc PR .64(2) A 3 H H11 1.2954 .0912 .5879 .142 Uiso calc PR .64(2) A 3 H H12 1.2149 .1216 .7392 .113 Uiso calc PR .64(2) A 3 H H8' .9651 .1112 .5507 .124 Uiso calc PR .36(2) A 4 H H9' 1.0505 .0837 .4007 .148 Uiso calc PR .36(2) A 4 H H10' 1.2165 .0579 .4373 .119 Uiso calc PR .36(2) A 4 H H11' 1.2969 .0596 .6238 .105 Uiso calc PR .36(2) A 4 H H12' 1.2115 .0870 .7738 .081 Uiso calc PR .36(2) A 4 H H14 1.0561 .0270 .9056 .114 Uiso calc R 1 A . H H15 1.1480 -.0006 1.0724 .131 Uiso calc R 1 . . H H16 1.2340 .0572 1.1944 .099 Uiso calc R 1 A . H H17 1.2350 .1429 1.1441 .115 Uiso calc R 1 . . H H18 1.1428 .1716 .9767 .093 Uiso calc R 1 A . H H20 .6336 .0247 .8513 .082 Uiso calc R 1 A . H H21 .4738 -.0104 .8269 .109 Uiso calc R 1 . . H H22 .3409 .0376 .8727 .126 Uiso calc R 1 A . H H23 .3638 .1192 .9456 .127 Uiso calc R 1 . . H H24 .5228 .1564 .9683 .098 Uiso calc R 1 A . H H26 .6528 .1945 .7751 .100 Uiso calc R 1 A . H H27 .6361 .2835 .7721 .125 Uiso calc R 1 . . H H28 .6897 .3315 .9332 .127 Uiso calc R 1 A . H H29 .7550 .2911 1.0979 .133 Uiso calc R 1 . . H H30 .7697 .2017 1.1047 .108 Uiso calc R 1 A . H H32 .6363 .0997 1.1481 .096 Uiso calc R 1 A . H H33 .6965 .0740 1.3304 .115 Uiso calc R 1 . . H H34 .8633 .0547 1.3759 .125 Uiso calc R 1 A . H H35 .9728 .0657 1.2397 .129 Uiso calc R 1 . . H H36 .9125 .0924 1.0555 .102 Uiso calc R 1 A . H H38a .6227 .0039 .5121 .083 Uiso calc R 1 A . H H38b .5581 .0274 .6021 .083 Uiso calc R 1 . . H H41 .3673 .2026 .3652 .123 Uiso calc R 1 A . H H43 .4423 .1818 .7022 .124 Uiso calc R 1 A . H H44 .5293 .1074 .6659 .093 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 Ag1 .0325(2) .0608(2) .0478(2) .00080(10) .00110(10) -.00850(10) Cl1 .0807(8) .1470(10) .0527(6) .0326(8) -.0156(5) .0007(7) Cl2 .199(2) .152(2) .164(2) .111(2) .018(2) -.0150(10) P1 .0306(4) .0539(5) .0444(5) .0022(4) .0005(3) -.0006(4) P2 .0382(4) .0495(5) .0395(4) .0023(4) .0073(3) -.0020(4) O1 .0510(10) .0530(10) .0520(10) .0080(10) -.0070(10) -.0010(10) O2 .063(2) .059(2) .080(2) -.0190(10) -.0220(10) .0180(10) O3 .0490(10) .068(2) .0500(10) .0050(10) -.0080(10) -.0010(10) C1 .041(5) .044(6) .063(8) .019(4) .006(5) .015(6) C2 .082(6) .063(5) .180(10) .017(4) .060(7) .049(6) C3 .123(9) .077(7) .250(10) .004(6) .080(10) .052(8) C4 .160(10) .052(6) .230(10) .016(6) .050(10) .046(8) C5 .090(8) .056(7) .230(10) .010(6) .058(8) -.016(7) C6 .048(5) .059(5) .160(10) -.002(4) .024(7) -.021(5) C1' .070(10) .08(2) .070(10) -.010(10) .010(10) .030(10) C2' .16(2) .086(9) .094(9) .026(9) .037(9) .053(8) C3' .23(2) .100(10) .140(10) .000(10) .030(10) .080(10) C4' .19(2) .110(10) .18(2) .040(10) .01(2) .050(10) C5' .16(2) .10(2) .21(2) .030(10) .030(10) .010(10) C6' .052(7) .062(8) .103(9) .004(5) -.012(7) -.012(6) C7 .044(7) .069(7) .054(8) .013(5) .015(6) .003(5) C8 .057(4) .102(7) .044(4) .020(4) -.008(3) -.018(4) C9 .092(6) .115(8) .048(4) .040(6) -.007(4) -.011(5) C10 .110(10) .112(8) .059(8) .047(7) .025(7) .007(6) C11 .082(7) .118(9) .091(7) -.004(5) .040(6) -.015(7) C12 .051(5) .106(9) .073(5) -.013(4) .020(4) -.016(5) C7' .050(10) .050(10) .040(10) -.010(8) -.022(8) -.002(7) C8' .059(7) .13(2) .052(7) .025(8) -.004(6) -.007(8) C9' .100(10) .14(2) .051(7) .010(10) -.004(7) -.019(9) C10' .060(10) .120(10) .070(10) .000(10) .030(10) -.020(10) C11' .059(8) .080(10) .077(9) .017(6) .029(7) .004(8) C12' .055(7) .056(8) .053(7) .012(5) .013(6) .007(6) C13 .033(2) .039(2) .044(2) .0010(10) .0050(10) .0010(10) C14 .079(3) .049(2) .093(3) -.005(2) -.023(2) .004(2) C15 .091(3) .055(3) .109(4) .002(2) -.016(3) .035(3) C16 .060(2) .082(3) .055(2) .018(2) -.001(2) .016(2) C17 .082(3) .076(3) .064(2) .008(2) -.028(2) -.013(2) C18 .065(2) .051(2) .064(2) -.004(2) -.014(2) .001(2) C19 .040(2) .066(2) .038(2) .003(2) .0070(10) .004(2) C20 .048(2) .060(2) .056(2) -.004(2) .006(2) .006(2) C21 .063(3) .079(3) .075(3) -.022(2) .005(2) .012(2) C22 .047(2) .116(4) .088(3) -.017(3) .006(2) .018(3) C23 .039(2) .129(5) .087(3) .016(2) .015(2) .002(3) C24 .046(2) .085(3) .065(2) .009(2) .012(2) -.003(2) C25 .046(2) .057(2) .047(2) .006(2) .017(2) .000(2) C26 .074(3) .063(3) .063(2) .010(2) .011(2) .007(2) C27 .095(3) .069(3) .088(3) .020(3) .020(3) .024(3) C28 .115(4) .051(3) .097(4) .016(3) .046(3) .003(3) C29 .137(4) .058(3) .076(3) .000(3) .036(3) -.016(2) C30 .106(3) .058(3) .054(2) .002(2) .017(2) -.008(2) C31 .045(2) .046(2) .044(2) -.0010(10) .0020(10) -.002(2) C32 .058(2) .085(3) .050(2) .003(2) .010(2) .010(2) C33 .083(3) .097(3) .052(2) -.005(3) .016(2) .013(2) C34 .085(3) .104(4) .056(3) -.011(3) -.009(2) .024(2) C35 .066(3) .126(4) .063(3) .000(3) -.013(2) .018(3) C36 .048(2) .101(3) .055(2) -.001(2) .003(2) .008(2) C37 .042(2) .046(2) .044(2) .002(2) .0030(10) -.004(2) C38 .050(2) .049(2) .062(2) -.003(2) -.012(2) .003(2) C39 .034(2) .060(2) .054(2) -.004(2) -.002(2) .006(2) C40 .042(2) .087(3) .054(2) .004(2) -.003(2) .010(2) C41 .072(3) .094(4) .078(3) .023(3) .002(2) .018(3) C42 .086(3) .099(4) .095(4) .036(3) .018(3) -.004(3) C43 .079(3) .096(4) .075(3) .021(3) .013(2) -.006(3) C44 .055(2) .078(3) .052(2) .007(2) .000(2) .006(2) 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 Ag1 O1 . 2.435(2) yes Ag1 O2 . 2.516(2) yes Ag1 P1 . 2.4073(8) yes Ag1 P2 . 2.4753(8) yes Cl1 C40 . 1.722(4) no Cl2 C42 . 1.752(5) no P1 C1' . 1.795(5) no P1 C7' . 1.812(4) no P1 C7 . 1.821(3) no P1 C13 . 1.821(3) no P1 C1 . 1.830(3) no P2 C25 . 1.816(4) no P2 C31 . 1.825(3) no P2 C19 . 1.826(3) no O1 C37 . 1.244(4) no O2 C37 . 1.233(4) no O3 C39 . 1.365(4) no O3 C38 . 1.429(4) no C1 C2 . 1.3900 no C1 C6 . 1.3900 no C2 C3 . 1.3900 no C3 C4 . 1.3900 no C4 C5 . 1.3900 no C5 C6 . 1.3900 no C1' C2' . 1.3900 no C1' C6' . 1.3900 no C2' C3' . 1.3900 no C3' C4' . 1.3900 no C4' C5' . 1.3900 no C5' C6' . 1.3900 no C7 C8 . 1.3900 no C7 C12 . 1.3900 no C8 C9 . 1.3900 no C9 C10 . 1.3900 no C10 C11 . 1.3900 no C11 C12 . 1.3900 no C7' C8' . 1.3900 no C7' C12' . 1.3900 no C8' C9' . 1.3900 no C9' C10' . 1.3900 no C10' C11' . 1.3900 no C11' C12' . 1.3900 no C13 C18 . 1.369(5) no C13 C14 . 1.379(5) no C14 C15 . 1.382(6) no C15 C16 . 1.352(6) no C16 C17 . 1.358(6) no C17 C18 . 1.395(5) no C19 C20 . 1.387(5) no C19 C24 . 1.394(5) no C20 C21 . 1.389(5) no C21 C22 . 1.365(6) no C22 C23 . 1.361(7) no C23 C24 . 1.397(6) no C25 C30 . 1.382(5) no C25 C26 . 1.385(5) no C26 C27 . 1.384(6) no C27 C28 . 1.371(7) no C28 C29 . 1.349(7) no C29 C30 . 1.394(6) no C31 C36 . 1.377(5) no C31 C32 . 1.390(5) no C32 C33 . 1.368(5) no C33 C34 . 1.371(6) no C34 C35 . 1.379(6) no C35 C36 . 1.390(6) no C37 C38 . 1.530(4) no C39 C44 . 1.382(5) no C39 C40 . 1.394(5) no C40 C41 . 1.383(6) no C41 C42 . 1.363(6) no C42 C43 . 1.371(7) no C43 C44 . 1.383(6) no C2 H2 . .9300 no C3 H3 . .9300 no C4 H4 . .9300 no C5 H5 . .9300 no C6 H6 . .9300 no C2' H2' . .9300 no C3' H3' . .9300 no C4' H4' . .9300 no C5' H5' . .9300 no C6' H6' . .9300 no C8 H8 . .9300 no C9 H9 . .9300 no C10 H10 . .9300 no C11 H11 . .9300 no C12 H12 . .9300 no C8' H8' . .9300 no C9' H9' . .9300 no C10' H10' . .9300 no C11' H11' . .9300 no C12' H12' . .9300 no C14 H14 . .9300 no C15 H15 . .9300 no C16 H16 . .9300 no C17 H17 . .9300 no C18 H18 . .9300 no C20 H20 . .9300 no C21 H21 . .9300 no C22 H22 . .9300 no C23 H23 . .9300 no C24 H24 . .9300 no C26 H26 . .9300 no C27 H27 . .9300 no C28 H28 . .9300 no C29 H29 . .9300 no C30 H30 . .9300 no C32 H32 . .9300 no C33 H33 . .9300 no C34 H34 . .9300 no C35 H35 . .9300 no C36 H36 . .9300 no C38 H38a . .9700 no C38 H38b . .9700 no C41 H41 . .9300 no C43 H43 . .9300 no C44 H44 . .9300 no