#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/06/2010648.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_2010648 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 182 _journal_page_last 183 _publ_section_title ; (Dicyclohexyldithiophosphinato-S,S')-[2-(2-pyridyl-N)phenyl]mercury(II) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name "Casas, Jos\'e S." 'Castellano, Eduardo E.' "Garc\'ia Tasende, M.S." "S\'anchez, Agust\'in" "Sordo, Jos\'e " "V\'azquez-L\'opez, Ezequiel M." 'Zukerman-Schpector, Julio' _chemical_formula_moiety 'C23 H30 Hg N P S2' _chemical_formula_sum 'C23 H30 Hg N P S2' _chemical_formula_iupac '[Hg (C11 H8 N) (C12 H22 P S2)]' _chemical_formula_weight 616.16 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.923(2) _cell_length_b 9.9557(10) _cell_length_c 15.728(2) _cell_angle_alpha 90 _cell_angle_beta 95.088(10) _cell_angle_gamma 90 _cell_volume 2327.5(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.758 _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 Hg -.12353(3) .44555(4) .63039(2) .04210(13) Uani d . 1 . . Hg P -.09353(18) .2849(3) .81997(15) .0336(6) Uani d . 1 . . P S2 .00580(19) .4126(3) .81338(18) .0466(7) Uani d . 1 . . S S1 -.1802(2) .2686(3) .71043(16) .0433(7) Uani d . 1 . . S N -.2159(7) .4408(11) .4753(5) .055(2) Uani d . 1 . . N C2 -.2693(9) .3463(13) .4371(7) .062(3) Uani d . 1 . . C H2 -.3024 .2916 .4706 .074 Uiso calc R 1 . . H C3 -.2772(8) .3268(15) .3495(8) .068(4) Uani d . 1 . . C H3 -.3150 .2608 .3245 .082 Uiso calc R 1 . . H C4 -.2283(9) .4067(15) .3013(8) .072(4) Uani d . 1 . . C H4 -.2318 .3950 .2425 .087 Uiso calc R 1 . . H C5 -.1738(8) .5045(15) .3388(7) .064(4) Uani d . 1 . . C H5 -.1421 .5618 .3056 .077 Uiso calc R 1 . . H C6 -.1663(7) .5172(10) .4274(6) .042(3) Uani d . 1 . . C C7 -.1046(7) .6159(11) .4725(7) .046(3) Uani d . 1 . . C C12 -.0684(9) .7200(14) .4275(8) .062(4) Uani d . 1 . . C H12 -.0858 .7288 .3695 .074 Uiso calc R 1 . . H C11 -.0080(9) .8102(12) .4658(8) .063(4) Uani d . 1 . . C H11 .0134 .8803 .4341 .076 Uiso calc R 1 . . H C10 .0210(9) .7969(13) .5511(8) .063(4) Uani d . 1 . . C H10 .0623 .8573 .5773 .075 Uiso calc R 1 . . H C9 -.0128(7) .6904(11) .5979(7) .049(3) Uani d . 1 . . C H9 .0077 .6787 .6550 .059 Uiso calc R 1 . . H C8 -.0758(8) .6038(11) .5599(7) .047(3) Uani d . 1 . . C C111 -.0545(6) .1122(9) .8426(6) .032(2) Uani d . 1 . . C H111 -.0128 .1170 .8943 .039 Uiso calc R 1 . . H C112 -.1285(7) .0148(9) .8620(7) .036(2) Uani d . 1 . . C H11A -.1585 .0481 .9101 .044 Uiso calc R 1 . . H H11B -.1727 .0092 .8131 .044 Uiso calc R 1 . . H C113 -.0908(8) -.1227(11) .8826(7) .054(3) Uani d . 1 . . C H11C -.1400 -.1840 .8904 .065 Uiso calc R 1 . . H H11D -.0529 -.1188 .9359 .065 Uiso calc R 1 . . H C114 -.0367(8) -.1764(11) .8138(8) .057(3) Uani d . 1 . . C H11E -.0761 -.1912 .7622 .068 Uiso calc R 1 . . H H11F -.0104 -.2621 .8317 .068 Uiso calc R 1 . . H C115 .0371(8) -.0802(12) .7950(8) .058(3) Uani d . 1 . . C H11G .0684 -.1151 .7483 .069 Uiso calc R 1 . . H H11H .0801 -.0733 .8448 .069 Uiso calc R 1 . . H C116 .0001(7) .0591(11) .7715(6) .043(3) Uani d . 1 . . C H11I -.0379 .0544 .7183 .052 Uiso calc R 1 . . H H11J .0495 .1199 .7635 .052 Uiso calc R 1 . . H C121 -.1666(6) .3264(9) .9048(5) .030(2) Uani d . 1 . . C H121 -.2159 .2611 .9016 .036 Uiso calc R 1 . . H C122 -.1162(7) .3148(11) .9930(5) .040(3) Uani d . 1 . . C H12A -.0661 .3773 .9976 .048 Uiso calc R 1 . . H H12B -.0923 .2247 1.0011 .048 Uiso calc R 1 . . H C123 -.1801(8) .3462(12) 1.0632(6) .052(3) Uani d . 1 . . C H12C -.2257 .2768 1.0631 .063 Uiso calc R 1 . . H H12D -.1460 .3456 1.1186 .063 Uiso calc R 1 . . H C124 -.2245(9) .4795(12) 1.0490(7) .060(3) Uani d . 1 . . C H12E -.1794 .5496 1.0569 .072 Uiso calc R 1 . . H H12F -.2672 .4925 1.0913 .072 Uiso calc R 1 . . H C125 -.2741(8) .4927(13) .9591(7) .058(3) Uani d . 1 . . C H12G -.3233 .4289 .9525 .069 Uiso calc R 1 . . H H12H -.2988 .5824 .9513 .069 Uiso calc R 1 . . H C126 -.2075(7) .4652(11) .8918(6) .048(3) Uani d . 1 . . C H12I -.2386 .4714 .8351 .057 Uiso calc R 1 . . H H12J -.1602 .5323 .8964 .057 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 Hg .0508(2) .0434(2) .0326(2) .0071(3) .00657(16) .0083(2) P .0383(15) .0327(14) .0298(13) .0016(13) .0021(11) .0042(11) S2 .0465(16) .0410(18) .0534(16) -.0112(13) .0104(13) .0034(13) S1 .0473(17) .0469(17) .0339(13) -.0053(13) -.0058(12) .0060(12) N .072(6) .054(6) .040(5) -.010(6) .013(5) .008(5) C2 .090(10) .056(8) .039(6) -.005(8) .004(6) .007(6) C3 .056(8) .086(11) .060(8) -.002(8) -.008(7) .005(8) C4 .075(9) .103(13) .040(7) .004(9) .007(7) .003(7) C5 .058(8) .094(11) .042(7) .002(7) .019(6) .009(7) C6 .051(7) .038(7) .039(6) .023(5) .018(5) .010(5) C7 .048(7) .043(7) .047(6) .008(6) .017(5) .006(5) C12 .070(9) .070(9) .049(7) .009(8) .024(7) .031(7) C11 .076(9) .045(8) .074(9) -.001(7) .035(8) .010(7) C10 .074(9) .045(8) .072(9) .001(7) .021(7) .005(7) C9 .041(6) .052(8) .054(7) .012(6) .005(5) .003(6) C8 .053(7) .045(7) .044(6) .006(6) .016(5) .003(5) C111 .040(6) .024(5) .032(5) .009(4) -.001(4) .000(4) C112 .043(6) .019(5) .047(6) -.008(4) .003(5) .007(4) C113 .060(8) .039(7) .062(7) .002(6) .004(6) -.003(6) C114 .069(8) .029(7) .069(8) .000(6) -.011(7) .000(6) C115 .056(7) .058(9) .062(7) .026(7) .017(6) -.010(6) C116 .055(6) .034(6) .044(6) .004(6) .020(5) -.003(6) C121 .038(5) .025(5) .026(5) -.001(4) .002(4) .003(4) C122 .052(6) .044(7) .023(5) .004(5) .001(4) .002(5) C123 .065(8) .062(8) .033(5) .006(7) .017(5) .004(6) C124 .074(9) .051(9) .055(7) .019(7) .011(7) -.003(6) C125 .063(8) .058(8) .052(7) .020(6) .005(6) .004(6) C126 .059(7) .047(8) .038(5) .010(6) .005(5) .009(5) 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 Hg C8 . 2.088(11) y Hg S1 . 2.365(3) y Hg N . 2.694(9) y Hg S2 . 3.336(3) y Hg C12 3_566 3.495(12) ? Hg C11 3_566 3.626(11) ? Hg C7 3_566 3.945(10) ? P C111 . 1.839(9) y P C121 . 1.843(8) y P S2 . 1.963(4) y P S1 . 2.066(4) y N C6 . 1.338(13) ? N C2 . 1.342(15) ? C2 C3 . 1.385(15) ? C3 C4 . 1.355(17) ? C4 C5 . 1.369(17) ? C5 C6 . 1.393(14) ? C6 C7 . 1.484(15) ? C7 C12 . 1.391(15) ? C7 C8 . 1.407(15) ? C12 C11 . 1.373(17) ? C11 C10 . 1.379(17) ? C10 C9 . 1.410(15) ? C9 C8 . 1.374(15) ? C111 C112 . 1.521(13) ? C111 C116 . 1.535(12) ? C112 C113 . 1.505(13) ? C113 C114 . 1.505(15) ? C114 C115 . 1.508(15) ? C115 C116 . 1.525(14) ? C121 C126 . 1.518(13) ? C121 C122 . 1.522(12) ? C122 C123 . 1.553(12) ? C123 C124 . 1.491(15) ? C124 C125 . 1.542(15) ? C125 C126 . 1.538(13) ? _cod_database_code 2010648