#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011940.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_2011940 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 558 _journal_page_last 559 _publ_section_title ; facial-Trichloro-(8-imidoquinoline-N,N')(triphenylphosphine)rhenium(V) ; loop_ _publ_author_name 'Miyashita, Yoshitaro' 'Mahboob, Nagina' 'Tsuboi, Satoko' 'Yamada, Yasunori' 'Fujisawa, Kiyoshi' 'Okamoto, Ken-ichi' _chemical_formula_moiety 'C27 H21 Cl3 N2 P Re' _chemical_formula_sum 'C27 H21 Cl3 N2 P Re' _chemical_formula_iupac '[Re(C9 H6 N2 )Cl3 (C18 H15 P)]' _chemical_formula_weight 697.02 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/a' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z _cell_length_a 17.624(5) _cell_length_b 27.665(5) _cell_length_c 10.428(3) _cell_angle_alpha 90 _cell_angle_beta 94.52(2) _cell_angle_gamma 90 _cell_volume 5068(2) _cell_formula_units_Z 8 _cell_measurement_temperature 296.2 _exptl_crystal_density_diffrn 1.827 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 Re1 .20931(2) -.121030(10) .88507(4) .03209(9) Uani d . 1.00 . . Re Re2 .31012(2) .049940(10) .61427(4) .03001(9) Uani d . 1.00 . . Re Cl11 .11810(10) -.05571(9) .8886(3) .0500(7) Uani d . 1.00 . . Cl Cl12 .1729(2) -.13070(10) .6652(2) .0499(8) Uani d . 1.00 . . Cl Cl13 .11710(10) -.17143(9) .9680(3) .0467(7) Uani d . 1.00 . . Cl Cl21 .4025(2) -.01421(10) .6184(3) .0520(8) Uani d . 1.00 . . Cl Cl22 .3412(2) .06117(10) .8358(2) .0474(7) Uani d . 1.00 . . Cl Cl23 .40280(10) .10187(9) .5395(3) .0460(7) Uani d . 1.00 . . Cl P1 .28620(10) -.19401(9) .8777(2) .0305(6) Uani d . 1.00 . . P P2 .22720(10) .12094(8) .6158(2) .0298(6) Uani d . 1.00 . . P N11 .2411(4) -.1080(3) 1.0908(8) .037(2) Uani d . 1.00 . . N N12 .2942(5) -.0873(3) .8896(9) .047(3) Uani d . 1.00 . . N N21 .2833(4) .0365(3) .4072(8) .035(2) Uani d . 1.00 . . N N22 .2258(5) .0148(3) .6052(8) .040(2) Uani d . 1.00 . . N C101 .3488(5) -.1980(4) .7454(9) .037(3) Uani d . 1.00 . . C C102 .3693(5) -.1576(4) .6782(10) .046(3) Uani d . 1.00 . . C C103 .4263(7) -.1624(5) .5920(10) .065(4) Uani d . 1.00 . . C C104 .4595(7) -.2063(6) .5740(10) .074(5) Uani d . 1.00 . . C C105 .4395(6) -.2455(5) .6380(10) .059(4) Uani d . 1.00 . . C C106 .3828(6) -.2418(4) .7250(10) .047(3) Uani d . 1.00 . . C C107 .2349(5) -.2509(3) .8736(9) .037(3) Uani d . 1.00 . . C C108 .1740(7) -.2574(4) .7860(10) .059(4) Uani d . 1.00 . . C C109 .1328(6) -.2995(4) .7790(10) .069(4) Uani d . 1.00 . . C C110 .1529(7) -.3368(4) .8640(10) .060(4) Uani d . 1.00 . . C C111 .2141(7) -.3323(4) .9500(10) .052(3) Uani d . 1.00 . . C C112 .2563(6) -.2888(4) .9550(10) .052(3) Uani d . 1.00 . . C C113 .3544(5) -.1958(3) 1.0176(9) .036(2) Uani d . 1.00 . . C C114 .3318(5) -.2051(3) 1.1383(9) .036(3) Uani d . 1.00 . . C C115 .3797(6) -.2000(4) 1.2473(10) .042(3) Uani d . 1.00 . . C C116 .4544(6) -.1839(4) 1.2360(10) .053(3) Uani d . 1.00 . . C C117 .4778(6) -.1734(4) 1.1160(10) .054(3) Uani d . 1.00 . . C C118 .4287(6) -.1794(4) 1.0070(10) .045(3) Uani d . 1.00 . . C C119 .2080(6) -.1190(4) 1.1980(10) .049(3) Uani d . 1.00 . . C C120 .2397(8) -.1087(4) 1.3220(10) .062(4) Uani d . 1.00 . . C C121 .3080(8) -.0880(4) 1.3400(10) .059(4) Uani d . 1.00 . . C C122 .3491(6) -.0754(4) 1.2300(10) .061(4) Uani d . 1.00 . . C C123 .4213(8) -.0539(4) 1.2280(10) .070(4) Uani d . 1.00 . . C C124 .4525(7) -.0431(4) 1.117(2) .077(5) Uani d . 1.00 . . C C125 .4120(6) -.0514(4) .9970(10) .059(4) Uani d . 1.00 . . C C126 .3427(5) -.0735(3) .9940(10) .046(3) Uani d . 1.00 . . C C127 .3115(6) -.0860(3) 1.1090(10) .042(3) Uani d . 1.00 . . C C201 .1622(5) .1207(3) .7453(8) .034(2) Uani d . 1.00 . . C C202 .1439(5) .0779(4) .8058(10) .039(3) Uani d . 1.00 . . C C203 .0832(6) .0781(4) .8860(10) .050(3) Uani d . 1.00 . . C C204 .0450(6) .1206(5) .9060(10) .058(4) Uani d . 1.00 . . C C205 .0632(7) .1625(5) .8460(10) .062(4) Uani d . 1.00 . . C C206 .1227(6) .1627(4) .7650(10) .052(3) Uani d . 1.00 . . C C207 .2733(5) .1810(3) .6268(9) .033(2) Uani d . 1.00 . . C C208 .3272(6) .1885(4) .7280(10) .048(3) Uani d . 1.00 . . C C209 .3598(6) .2339(4) .7420(10) .056(4) Uani d . 1.00 . . C C210 .3421(7) .2695(4) .6520(10) .061(4) Uani d . 1.00 . . C C211 .2891(8) .2619(4) .5540(10) .067(4) Uani d . 1.00 . . C C212 .2530(7) .2168(4) .5420(10) .056(3) Uani d . 1.00 . . C C213 .1603(5) .1235(3) .4731(9) .032(2) Uani d . 1.00 . . C C214 .1878(6) .1298(3) .3523(10) .040(3) Uani d . 1.00 . . C C215 .1380(6) .1279(4) .2424(10) .047(3) Uani d . 1.00 . . C C216 .0615(7) .1179(4) .2520(10) .054(3) Uani d . 1.00 . . C C217 .0345(5) .1112(4) .3710(10) .055(3) Uani d . 1.00 . . C C218 .0834(5) .1131(4) .4824(10) .042(3) Uani d . 1.00 . . C C219 .3190(6) .0465(4) .3039(9) .040(3) Uani d . 1.00 . . C C220 .2877(7) .0373(4) .1788(10) .048(3) Uani d . 1.00 . . C C221 .2161(7) .0168(4) .1590(10) .057(4) Uani d . 1.00 . . C C222 .1763(6) .0041(3) .2640(10) .040(3) Uani d . 1.00 . . C C223 .1043(7) -.0177(4) .2630(10) .057(4) Uani d . 1.00 . . C C224 .0737(6) -.0307(4) .3730(10) .065(4) Uani d . 1.00 . . C C225 .1098(6) -.0211(4) .4930(10) .054(3) Uani d . 1.00 . . C C226 .1790(5) .0016(3) .4977(10) .037(3) Uani d . 1.00 . . C C227 .2134(5) .0144(3) .3859(10) .038(3) Uani d . 1.00 . . C H1 .3454 -.1273 .6902 .0552 Uiso calc . 1.00 . . H H2 .4417 -.1350 .5453 .0775 Uiso calc . 1.00 . . H H3 .4979 -.2090 .5156 .0884 Uiso calc . 1.00 . . H H4 .4633 -.2757 .6242 .0706 Uiso calc . 1.00 . . H H5 .3678 -.2697 .7697 .0564 Uiso calc . 1.00 . . H H6 .1599 -.2320 .7271 .0709 Uiso calc . 1.00 . . H H7 .0907 -.3030 .7173 .0833 Uiso calc . 1.00 . . H H8 .1235 -.3656 .8622 .0722 Uiso calc . 1.00 . . H H9 .2286 -.3581 1.0071 .0628 Uiso calc . 1.00 . . H H10 .2998 -.2856 1.0139 .0619 Uiso calc . 1.00 . . H H11 .2810 -.2155 1.1464 .0435 Uiso calc . 1.00 . . H H12 .3626 -.2071 1.3293 .0501 Uiso calc . 1.00 . . H H13 .4887 -.1804 1.3102 .0636 Uiso calc . 1.00 . . H H14 .5280 -.1618 1.1086 .0646 Uiso calc . 1.00 . . H H15 .4455 -.1724 .9245 .0545 Uiso calc . 1.00 . . H H16 .1601 -.1349 1.1892 .0585 Uiso calc . 1.00 . . H H17 .2123 -.1164 1.3937 .0740 Uiso calc . 1.00 . . H H18 .3295 -.0816 1.4245 .0705 Uiso calc . 1.00 . . H H19 .4492 -.0466 1.3075 .0845 Uiso calc . 1.00 . . H H20 .5023 -.0297 1.1207 .0919 Uiso calc . 1.00 . . H H21 .4327 -.0418 .9190 .0710 Uiso calc . 1.00 . . H H22 .1718 .0492 .7933 .0469 Uiso calc . 1.00 . . H H23 .0687 .0491 .9262 .0603 Uiso calc . 1.00 . . H H24 .0053 .1208 .9620 .0701 Uiso calc . 1.00 . . H H25 .0354 .1913 .8586 .0749 Uiso calc . 1.00 . . H H26 .1360 .1918 .7240 .0623 Uiso calc . 1.00 . . H H27 .3415 .1632 .7867 .0572 Uiso calc . 1.00 . . H H28 .3947 .2406 .8143 .0668 Uiso calc . 1.00 . . H H29 .3674 .2998 .6601 .0730 Uiso calc . 1.00 . . H H30 .2765 .2867 .4926 .0806 Uiso calc . 1.00 . . H H31 .2143 .2113 .4753 .0668 Uiso calc . 1.00 . . H H32 .2405 .1355 .3453 .0482 Uiso calc . 1.00 . . H H33 .1564 .1334 .1605 .0560 Uiso calc . 1.00 . . H H34 .0278 .1156 .1765 .0644 Uiso calc . 1.00 . . H H35 -.0182 .1052 .3767 .0658 Uiso calc . 1.00 . . H H36 .0646 .1075 .5640 .0506 Uiso calc . 1.00 . . H H37 .3682 .0606 .3149 .0475 Uiso calc . 1.00 . . H H38 .3157 .0451 .1073 .0571 Uiso calc . 1.00 . . H H39 .1942 .0114 .0741 .0686 Uiso calc . 1.00 . . H H40 .0763 -.0235 .1826 .0680 Uiso calc . 1.00 . . H H41 .0261 -.0470 .3678 .0780 Uiso calc . 1.00 . . H H42 .0873 -.0299 .5691 .0649 Uiso calc . 1.00 . . 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 Re1 .0295(2) .0312(2) .0348(2) .00190(10) -.00300(10) -.0002(2) Re2 .0284(2) .0304(2) .0310(2) .00180(10) .00090(10) -.0008(2) Cl11 .0480(10) .0400(10) .060(2) .0140(10) -.0100(10) -.0080(10) Cl12 .054(2) .057(2) .0370(10) .0150(10) -.0070(10) -.0010(10) Cl13 .0350(10) .0410(10) .065(2) -.0028(10) .0100(10) -.0060(10) Cl21 .0480(10) .050(2) .058(2) .0170(10) -.0020(10) -.0100(10) Cl22 .0510(10) .055(2) .0350(10) .0130(10) -.0050(10) -.0030(10) Cl23 .0370(10) .0450(10) .057(2) -.0110(10) .0100(10) -.0060(10) P1 .0270(10) .0320(10) .0320(10) -.0007(9) -.0007(9) .0007(10) P2 .0270(10) .0290(10) .0330(10) .0012(9) -.0004(9) .0002(10) N11 .040(4) .027(4) .046(5) .007(3) .003(4) -.002(4) N12 .045(5) .033(5) .060(6) .003(4) -.003(4) .005(4) N21 .040(4) .024(4) .039(5) -.001(3) .001(3) .001(3) N22 .043(5) .030(4) .047(5) -.001(3) .012(4) .002(4) C101 .036(5) .044(6) .032(5) .002(4) .005(4) -.005(4) C102 .034(5) .065(7) .039(6) .009(5) .003(4) .009(5) C103 .046(7) .100(10) .044(7) .001(7) .005(5) .030(7) C104 .046(7) .150(10) .028(6) .025(8) .003(5) -.003(7) C105 .041(6) .080(9) .058(8) .001(6) .018(5) -.022(7) C106 .047(6) .045(6) .049(6) -.006(5) .007(5) -.017(5) C107 .040(5) .037(5) .032(5) .002(4) -.004(4) -.007(4) C108 .057(7) .046(7) .069(8) .001(5) -.026(6) -.006(6) C109 .047(7) .045(7) .110(10) -.006(5) -.027(7) -.019(7) C110 .050(7) .045(7) .086(10) -.003(5) .009(6) -.011(7) C111 .061(7) .039(6) .058(7) -.007(5) .006(6) .000(5) C112 .054(7) .042(6) .057(7) -.005(5) -.002(5) -.005(5) C113 .042(5) .030(5) .035(5) .002(4) .001(4) .003(4) C114 .034(5) .035(5) .039(5) .000(4) -.002(4) .004(4) C115 .047(6) .040(6) .038(5) .000(4) .001(4) .000(4) C116 .043(6) .058(7) .054(7) .000(5) -.021(5) -.002(6) C117 .038(6) .068(8) .054(7) .007(5) -.002(5) .011(6) C118 .039(5) .049(6) .047(6) .006(4) .002(5) .010(5) C119 .057(7) .043(6) .046(6) -.001(5) .002(5) -.007(5) C120 .100(10) .039(6) .049(7) .003(6) -.005(7) -.014(5) C121 .094(10) .041(7) .038(6) .026(6) -.013(6) .001(5) C122 .045(6) .026(5) .100(10) .011(4) -.039(7) -.004(6) C123 .070(9) .041(7) .090(10) -.001(6) -.041(8) -.001(7) C124 .045(7) .039(7) .140(10) -.019(5) -.024(8) .010(8) C125 .043(6) .042(6) .091(10) -.008(5) -.008(6) .015(7) C126 .030(5) .027(5) .078(8) -.003(4) -.017(5) .006(5) C127 .041(5) .025(4) .057(6) -.002(4) -.012(5) .008(5) C201 .031(4) .038(5) .031(5) .003(4) -.004(3) -.006(4) C202 .032(5) .043(6) .042(6) .009(4) .000(4) -.001(5) C203 .043(6) .072(8) .037(6) .005(5) .008(5) .006(5) C204 .035(5) .092(10) .050(7) .011(6) .011(5) .001(7) C205 .053(7) .068(8) .066(8) .021(6) .008(6) -.019(7) C206 .045(6) .051(7) .062(8) .011(5) .020(5) .005(6) C207 .033(5) .029(5) .037(5) .010(4) .007(4) -.004(4) C208 .042(6) .033(5) .065(7) .004(4) -.015(5) .000(5) C209 .045(6) .049(7) .072(8) .000(5) -.006(6) -.019(6) C210 .059(7) .031(6) .090(10) -.010(5) .014(7) -.016(6) C211 .100(10) .037(6) .059(8) -.011(6) -.005(7) .009(6) C212 .070(8) .035(6) .058(7) .000(5) -.023(6) .002(5) C213 .034(4) .029(4) .034(5) .003(4) .002(4) -.001(4) C214 .050(6) .030(5) .040(6) -.002(4) .006(4) .001(4) C215 .058(7) .043(6) .038(6) .005(5) -.004(5) -.003(5) C216 .064(7) .052(7) .041(6) -.007(6) -.021(5) .012(5) C217 .024(5) .072(8) .067(8) -.015(5) -.009(5) .006(6) C218 .030(5) .057(7) .039(5) -.008(4) -.003(4) .006(5) C219 .049(6) .036(5) .036(5) -.002(4) .013(4) -.002(4) C220 .073(8) .039(6) .031(5) .010(5) .004(5) -.001(4) C221 .082(9) .045(7) .043(7) .009(6) -.005(6) -.012(5) C222 .048(6) .035(5) .035(5) .003(4) -.007(4) -.011(4) C223 .056(7) .044(6) .064(8) -.005(5) -.030(6) -.003(6) C224 .042(6) .049(7) .100(10) -.007(5) -.015(7) -.012(7) C225 .048(6) .032(5) .082(9) -.010(5) -.002(6) .002(6) C226 .041(5) .030(5) .040(6) .001(4) .000(4) .003(4) C227 .045(5) .027(4) .040(5) -.011(4) -.010(4) .002(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Re1 Cl11 . . 2.421(2) yes Re1 Cl12 . . 2.347(3) yes Re1 Cl13 . . 2.356(3) yes Re1 P1 . . 2.436(2) yes Re1 N11 . . 2.204(8) yes Re1 N12 . . 1.760(9) yes P1 C101 . . 1.837(9) no P1 C107 . . 1.813(10) no P1 C113 . . 1.817(9) no N11 C119 . . 1.330(10) no N11 C127 . . 1.380(10) no N12 C126 . . 1.390(10) yes C101 C102 . . 1.380(10) no C101 C106 . . 1.370(10) no C102 C103 . . 1.410(10) no C103 C104 . . 1.37(2) no C104 C105 . . 1.33(2) no C105 C106 . . 1.410(10) no C107 C108 . . 1.370(10) no C107 C112 . . 1.380(10) no C108 C109 . . 1.370(10) no C109 C110 . . 1.39(2) no C110 C111 . . 1.35(2) no C111 C112 . . 1.410(10) no C113 C114 . . 1.370(10) no C113 C118 . . 1.400(10) no C114 C115 . . 1.370(10) no C115 C116 . . 1.400(10) no C116 C117 . . 1.37(2) no C117 C118 . . 1.390(10) no C119 C120 . . 1.400(10) no C120 C121 . . 1.33(2) no C121 C122 . . 1.44(2) no C122 C123 . . 1.41(2) no C122 C127 . . 1.410(10) no C123 C124 . . 1.35(2) no C124 C125 . . 1.42(2) no C125 C126 . . 1.360(10) no C126 C127 . . 1.40(2) no Re2 Cl21 . . 2.406(3) yes Re2 Cl22 . . 2.352(3) yes Re2 Cl23 . . 2.353(2) yes Re2 P2 . . 2.449(2) yes Re2 N21 . . 2.205(8) yes Re2 N22 . . 1.772(8) yes P2 C201 . . 1.838(9) no P2 C207 . . 1.849(9) no P2 C213 . . 1.826(9) no N21 C219 . . 1.320(10) no N21 C227 . . 1.380(10) no N22 C226 . . 1.390(10) yes C201 C202 . . 1.390(10) no C201 C206 . . 1.380(10) no C202 C203 . . 1.410(10) no C203 C204 . . 1.38(2) no C204 C205 . . 1.37(2) no C205 C206 . . 1.390(10) no C207 C208 . . 1.380(10) no C207 C212 . . 1.350(10) no C208 C209 . . 1.380(10) no C209 C210 . . 1.38(2) no C210 C211 . . 1.35(2) no C211 C212 . . 1.400(10) no C213 C214 . . 1.400(10) no C213 C218 . . 1.400(10) no C214 C215 . . 1.390(10) no C215 C216 . . 1.390(10) no C216 C217 . . 1.37(2) no C217 C218 . . 1.400(10) no C219 C220 . . 1.400(10) no C220 C221 . . 1.38(2) no C221 C222 . . 1.39(2) no C222 C223 . . 1.400(10) no C222 C227 . . 1.410(10) no C223 C224 . . 1.36(2) no C224 C225 . . 1.38(2) no C225 C226 . . 1.370(10) no C226 C227 . . 1.400(10) no