#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200292.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_2200292 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m207 _journal_page_last m208 _publ_section_title ; Trans-dichlorobis(3,5-dimethylpyrazole-N)bis(triphenylphosphine-P)- ruthenium(II) ; _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 'Suchada Chantrapromma' 'Hoong-Kun Fun' ? 'Ibrahim Abdul Razak' 'Qian-Feng Zhang' 'Xinquan Xin' _chemical_formula_moiety '[Ru Cl2 (C5 H7 N2)2 (C18 H15 P1)2]' _chemical_formula_sum 'C46 H44 Cl2 N4 P2 Ru' _chemical_formula_iupac '[Ru Cl2 (C5 H7 N2)2 (C18 H15 P1)2]' _chemical_formula_weight 886.76 _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 11.6466(2) _cell_length_b 17.1438(3) _cell_length_c 10.5361(2) _cell_angle_alpha 90.00 _cell_angle_beta 95.6030(10) _cell_angle_gamma 90.00 _cell_volume 2093.66(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.407 _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 Ru .0000 .0000 .0000 .02737(9) Uani d S 1 . . Ru P1 -.20732(5) -.00331(3) -.00383(6) .03104(14) Uani d . 1 . . P Cl1 -.01654(5) .09999(3) .16324(6) .03953(15) Uani d . 1 . . Cl N1 -.07666(19) .05116(12) -.2650(2) .0427(5) Uani d . 1 . . N C19 -.0920(3) .10581(17) -.3573(3) .0519(7) Uani d . 1 . . C C1 -.2941(2) -.03471(15) -.1511(2) .0350(5) Uani d . 1 . . C C2 -.2664(2) -.10480(15) -.2081(3) .0435(6) Uani d . 1 . . C H2A -.2059 -.1350 -.1707 .052 Uiso calc R 1 . . H C3 -.3278(3) -.12985(17) -.3195(3) .0519(7) Uani d . 1 . . C H3A -.3076 -.1763 -.3571 .062 Uiso calc R 1 . . H C4 -.4187(3) -.0865(2) -.3752(3) .0592(8) Uani d . 1 . . C H4A -.4601 -.1034 -.4501 .071 Uiso calc R 1 . . H C5 -.4477(3) -.0178(2) -.3187(3) .0605(8) Uani d . 1 . . C H5A -.5096 .0113 -.3553 .073 Uiso calc R 1 . . H C6 -.3859(3) .00859(16) -.2082(3) .0484(7) Uani d . 1 . . C H6A -.4060 .0555 -.1719 .058 Uiso calc R 1 . . H C7 -.2743(2) .09162(13) .0258(2) .0364(5) Uani d . 1 . . C C8 -.3396(2) .10426(17) .1270(3) .0493(7) Uani d . 1 . . C H8A -.3532 .0634 .1817 .059 Uiso calc R 1 . . H C9 -.3851(3) .17792(19) .1472(3) .0646(9) Uani d . 1 . . C H9A -.4298 .1855 .2147 .077 Uiso calc R 1 . . H C10 -.3652(3) .23867(19) .0702(4) .0657(9) Uani d . 1 . . C H10A -.3943 .2879 .0862 .079 Uiso calc R 1 . . H C11 -.3017(3) .22717(17) -.0322(4) .0620(9) Uani d . 1 . . C H11A -.2887 .2686 -.0859 .074 Uiso calc R 1 . . H C12 -.2572(2) .15387(16) -.0551(3) .0505(7) Uani d . 1 . . C H12A -.2156 .1463 -.1251 .061 Uiso calc R 1 . . H C13 -.2652(2) -.06559(14) .1170(2) .0350(5) Uani d . 1 . . C C14 -.2154(2) -.06151(16) .2422(2) .0434(6) Uani d . 1 . . C H14A -.1564 -.0260 .2638 .052 Uiso calc R 1 . . H C15 -.2528(3) -.10993(18) .3349(3) .0533(7) Uani d . 1 . . C H15A -.2180 -.1070 .4181 .064 Uiso calc R 1 . . H C16 -.3409(3) -.16228(17) .3055(3) .0550(7) Uani d . 1 . . C H16A -.3646 -.1954 .3678 .066 Uiso calc R 1 . . H C17 -.3936(3) -.16511(16) .1834(3) .0523(7) Uani d . 1 . . C H17A -.4549 -.1992 .1638 .063 Uiso calc R 1 . . H C18 -.3564(2) -.11769(15) .0887(3) .0424(6) Uani d . 1 . . C H18A -.3923 -.1206 .0061 .051 Uiso calc R 1 . . H N2 -.02174(17) .08097(11) -.15353(19) .0342(4) Uani d . 1 . . N C20 -.0485(3) .17434(16) -.3037(3) .0527(7) Uani d . 1 . . C H20A -.0486 .2229 -.3430 .063 Uiso calc R 1 . . H C21 -.0041(2) .15665(15) -.1792(3) .0415(6) Uani d . 1 . . C C22 -.1463(4) .0838(2) -.4866(3) .0850(12) Uani d . 1 . . C H22A -.1217 .0323 -.5076 .128 Uiso calc R 1 . . H H22B -.1232 .1203 -.5484 .128 Uiso calc R 1 . . H H22C -.2287 .0846 -.4869 .128 Uiso calc R 1 . . H C23 .0550(3) .21223(15) -.0869(3) .0556(7) Uani d . 1 . . C H23A .0562 .2630 -.1251 .083 Uiso calc R 1 . . H H23B .1326 .1950 -.0640 .083 Uiso calc R 1 . . H H23C .0144 .2147 -.0120 .083 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 Ru .03205(14) .02362(13) .02699(14) -.00015(9) .00571(10) .00024(10) P1 .0312(3) .0303(3) .0325(3) -.0004(2) .0072(2) -.0012(2) Cl1 .0444(3) .0341(3) .0405(3) .0003(2) .0062(3) -.0073(3) N1 .0489(12) .0446(12) .0347(11) .0023(10) .0044(9) .0032(10) C19 .0633(18) .0562(17) .0363(14) .0080(14) .0057(13) .0101(13) C1 .0346(12) .0400(13) .0308(12) -.0036(10) .0056(10) -.0002(10) C2 .0410(13) .0419(14) .0478(15) -.0028(11) .0049(11) -.0048(12) C3 .0582(17) .0512(16) .0473(16) -.0100(13) .0103(13) -.0116(13) C4 .0655(19) .074(2) .0363(15) -.0109(16) -.0020(14) -.0064(15) C5 .0553(18) .075(2) .0481(18) .0062(15) -.0106(15) .0037(16) C6 .0470(15) .0536(16) .0443(16) .0073(12) .0027(12) -.0022(12) C7 .0312(11) .0342(12) .0438(14) .0018(9) .0035(10) -.0043(10) C8 .0521(15) .0472(15) .0502(16) .0106(13) .0130(13) -.0040(13) C9 .069(2) .062(2) .064(2) .0194(16) .0131(17) -.0180(17) C10 .0615(19) .0456(17) .088(3) .0159(14) -.0015(19) -.0187(17) C11 .0543(17) .0385(15) .092(3) .0055(13) -.0013(17) .0080(16) C12 .0433(15) .0441(15) .0656(19) .0078(12) .0133(13) .0062(14) C13 .0348(12) .0358(12) .0359(13) .0013(10) .0110(10) -.0001(10) C14 .0427(14) .0519(15) .0374(14) -.0066(11) .0124(11) -.0034(12) C15 .0569(17) .0660(19) .0394(15) .0017(14) .0162(13) .0061(14) C16 .0643(18) .0496(16) .0552(18) -.0031(14) .0267(15) .0128(14) C17 .0493(16) .0431(15) .067(2) -.0100(12) .0198(14) .0028(14) C18 .0383(13) .0419(14) .0479(15) -.0062(11) .0086(11) -.0016(12) N2 .0380(10) .0309(10) .0351(11) -.0006(8) .0110(8) .0039(8) C20 .0702(19) .0417(15) .0486(17) .0096(13) .0185(14) .0167(13) C21 .0486(14) .0355(13) .0432(14) .0020(11) .0179(12) .0047(11) C22 .124(3) .080(2) .0457(19) .014(2) -.016(2) .0072(18) C23 .072(2) .0359(14) .0613(19) -.0064(13) .0197(16) -.0018(13) 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 Ru N2 . 2.1278(19) yes Ru N2 3 2.1278(19) ? Ru P1 . 2.4116(6) yes Ru P1 3 2.4116(6) ? Ru Cl1 3 2.4491(6) ? Ru Cl1 . 2.4491(6) yes P1 C13 . 1.839(2) yes P1 C7 . 1.845(2) ? P1 C1 . 1.847(2) ? N1 C19 . 1.349(3) ? N1 N2 . 1.380(3) ? C19 C20 . 1.379(4) ? C19 C22 . 1.493(4) ? C1 C6 . 1.389(4) ? C1 C2 . 1.395(3) ? C2 C3 . 1.382(4) ? C2 H2A . .9300 ? C3 C4 . 1.378(4) ? C3 H3A . .9300 ? C4 C5 . 1.376(4) ? C4 H4A . .9300 ? C5 C6 . 1.383(4) ? C5 H5A . .9300 ? C6 H6A . .9300 ? C7 C8 . 1.386(4) ? C7 C12 . 1.393(4) ? C8 C9 . 1.394(4) ? C8 H8A . .9300 ? C9 C10 . 1.354(5) ? C9 H9A . .9300 ? C10 C11 . 1.380(5) ? C10 H10A . .9300 ? C11 C12 . 1.390(4) ? C11 H11A . .9300 ? C12 H12A . .9300 ? C13 C14 . 1.390(3) ? C13 C18 . 1.397(3) ? C14 C15 . 1.385(4) ? C14 H14A . .9300 ? C15 C16 . 1.376(4) ? C15 H15A . .9300 ? C16 C17 . 1.370(4) ? C16 H16A . .9300 ? C17 C18 . 1.389(4) ? C17 H17A . .9300 ? C18 H18A . .9300 ? N2 C21 . 1.345(3) ? C20 C21 . 1.395(4) ? C20 H20A . .9300 ? C21 C23 . 1.482(4) ? C22 H22A . .9600 ? C22 H22B . .9600 ? C22 H22C . .9600 ? C23 H23A . .9600 ? C23 H23B . .9600 ? C23 H23C . .9600 ? _cod_database_code 2200292