#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200135.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_2200135 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m164 _journal_page_last m166 _publ_section_title ; {4,4'-Bis[p-(diethylamino)-\a-styryl]-2,2'-bipyridine}tricarbonylchloro- rhenium(I) ; _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 'Gerlits, O. O.' 'Coppens, P.' _chemical_name_common '[(DEAS-bpy)Re(CO)3CL]' _chemical_formula_moiety 'C37 H38 Cl N4 O3 Re' _chemical_formula_sum 'C37 H38 Cl N4 O3 Re' _chemical_formula_iupac '[Re Cl (C34 H38 N4) (C O)3]' _chemical_formula_weight 808.36 _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 14.4908(5) _cell_length_b 23.1755(5) _cell_length_c 9.6971(5) _cell_angle_alpha 90.00 _cell_angle_beta 91.899(2) _cell_angle_gamma 90.00 _cell_volume 3254.8(2) _cell_formula_units_Z 4 _cell_measurement_temperature 90.00(10) _exptl_crystal_density_diffrn 1.650 _diffrn_ambient_temperature 90.00(10) 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 .215386(6) .489912(4) .066402(10) .01544(4) Uani d . 1 . . Re Cl1 .33247(4) .45493(3) .24092(6) .02012(12) Uani d . 1 . . Cl O1 .10862(14) .55550(9) .2851(2) .0315(5) Uani d . 1 . . O O2 .06605(13) .52626(9) -.1454(2) .0286(4) Uani d . 1 . . O O3 .09783(12) .38165(9) .1093(2) .0258(4) Uani d . 1 . . O N1 .31880(13) .55588(9) .0316(2) .0166(4) Uani d . 1 . . N N2 .30262(12) .45487(9) -.0917(2) .0147(4) Uani d . 1 . . N N3 .89867(14) .84891(10) -.0419(2) .0217(5) Uani d . 1 . . N N4 .79002(14) .31395(10) -.8427(2) .0216(5) Uani d . 1 . . N C1 .14821(17) .52952(12) .2043(3) .0209(5) Uani d . 1 . . C C2 .12411(16) .51392(11) -.0665(3) .0207(5) Uani d . 1 . . C C3 .14085(15) .42258(12) .0944(3) .0184(5) Uani d . 1 . . C C4 .38481(15) .54384(11) -.0610(2) .0154(5) Uani d . 1 . . C C5 .45826(16) .58008(11) -.0814(3) .0183(5) Uani d . 1 . . C H5A .5021 .5703 -.1484 .022 Uiso calc R 1 . . H C6 .46953(17) .63075(11) -.0059(3) .0193(5) Uani d . 1 . . C C7 .40197(17) .64244(11) .0904(3) .0214(5) Uani d . 1 . . C H7A .4062 .6763 .1456 .026 Uiso calc R 1 . . H C8 .32929(17) .60458(12) .1048(3) .0209(5) Uani d . 1 . . C H8A .2842 .6136 .1704 .025 Uiso calc R 1 . . H C9 .55102(17) .66668(12) -.0313(3) .0217(5) Uani d . 1 . . C H9A .5885 .6552 -.1050 .026 Uiso calc R 1 . . H C10 .57749(17) .71350(12) .0384(3) .0220(5) Uani d . 1 . . C H10A .5375 .7270 .1071 .026 Uiso calc R 1 . . H C11 .66233(16) .74634(12) .0194(3) .0213(5) Uani d . 1 . . C C12 .73239(17) .72844(12) -.0680(3) .0220(5) Uani d . 1 . . C H12A .7259 .6926 -.1147 .026 Uiso calc R 1 . . H C13 .81064(17) .76139(12) -.0882(3) .0219(5) Uani d . 1 . . C H13A .8563 .7478 -.1484 .026 Uiso calc R 1 . . H C14 .82320(16) .81477(11) -.0207(3) .0186(5) Uani d . 1 . . C C15 .75400(17) .83178(12) .0707(3) .0211(5) Uani d . 1 . . C H15A .7605 .8671 .1198 .025 Uiso calc R 1 . . H C16 .67758(17) .79797(12) .0893(3) .0215(5) Uani d . 1 . . C H16A .6332 .8104 .1527 .026 Uiso calc R 1 . . H C17 .97011(17) .83081(13) -.1354(3) .0241(6) Uani d . 1 . . C H17A .9815 .7890 -.1221 .029 Uiso calc R 1 . . H H17B 1.0281 .8513 -.1097 .029 Uiso calc R 1 . . H C18 .94727(19) .84179(14) -.2881(3) .0296(6) Uani d . 1 . . C H18A 1.0023 .8349 -.3418 .044 Uiso calc R 1 . . H H18B .9271 .8819 -.3007 .044 Uiso calc R 1 . . H H18C .8977 .8157 -.3197 .044 Uiso calc R 1 . . H C19 .90892(18) .90586(12) .0221(3) .0263(6) Uani d . 1 . . C H19A .9753 .9160 .0277 .032 Uiso calc R 1 . . H H19B .8869 .9038 .1175 .032 Uiso calc R 1 . . H C20 .8571(2) .95339(14) -.0537(3) .0367(7) Uani d . 1 . . C H20A .8712 .9905 -.0094 .055 Uiso calc R 1 . . H H20B .7906 .9460 -.0511 .055 Uiso calc R 1 . . H H20C .8759 .9545 -.1498 .055 Uiso calc R 1 . . H C21 .37290(15) .48832(11) -.1345(3) .0151(4) Uani d . 1 . . C C22 .43071(15) .47071(11) -.2385(3) .0174(5) Uani d . 1 . . C H22A .4795 .4951 -.2656 .021 Uiso calc R 1 . . H C23 .41739(15) .41755(11) -.3029(3) .0172(5) Uani d . 1 . . C C24 .34359(16) .38404(12) -.2582(3) .0186(5) Uani d . 1 . . C H24A .3308 .3477 -.3000 .022 Uiso calc R 1 . . H C25 .28946(15) .40378(11) -.1536(3) .0174(5) Uani d . 1 . . C H25A .2405 .3800 -.1242 .021 Uiso calc R 1 . . H C26 .47621(16) .39445(12) -.4085(3) .0203(5) Uani d . 1 . . C H26A .4575 .3589 -.4493 .024 Uiso calc R 1 . . H C27 .55387(16) .41793(11) -.4544(3) .0180(5) Uani d . 1 . . C H27A .5722 .4543 -.4175 .022 Uiso calc R 1 . . H C28 .61233(15) .39184(11) -.5570(3) .0173(5) Uani d . 1 . . C C29 .69850(16) .41584(11) -.5858(3) .0198(5) Uani d . 1 . . C H29A .7169 .4507 -.5411 .024 Uiso calc R 1 . . H C30 .75763(17) .39031(12) -.6774(3) .0209(5) Uani d . 1 . . C H30A .8159 .4076 -.6928 .025 Uiso calc R 1 . . H C31 .73285(16) .33942(11) -.7478(3) .0191(5) Uani d . 1 . . C C32 .64613(16) .31511(12) -.7202(3) .0197(5) Uani d . 1 . . C H32A .6269 .2807 -.7661 .024 Uiso calc R 1 . . H C33 .58881(16) .34088(11) -.6268(3) .0198(5) Uani d . 1 . . C H33A .5312 .3232 -.6094 .024 Uiso calc R 1 . . H C34 .76058(19) .26263(13) -.9191(3) .0244(6) Uani d . 1 . . C H34A .7958 .2604 -1.0047 .029 Uiso calc R 1 . . H H34B .6945 .2669 -.9464 .029 Uiso calc R 1 . . H C35 .77303(18) .20632(12) -.8410(3) .0251(6) Uani d . 1 . . C H35A .7485 .1745 -.8977 .038 Uiso calc R 1 . . H H35B .7398 .2082 -.7547 .038 Uiso calc R 1 . . H H35C .8389 .1998 -.8202 .038 Uiso calc R 1 . . H C36 .88844(18) .32694(13) -.8383(3) .0269(6) Uani d . 1 . . C H36A .8967 .3692 -.8472 .032 Uiso calc R 1 . . H H36B .9171 .3085 -.9183 .032 Uiso calc R 1 . . H C37 .93833(18) .30672(14) -.7073(3) .0291(6) Uani d . 1 . . C H37A 1.0040 .3163 -.7113 .044 Uiso calc R 1 . . H H37B .9313 .2649 -.6982 .044 Uiso calc R 1 . . H H37C .9120 .3259 -.6276 .044 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 Re1 .01416(5) .01235(6) .02007(6) .00031(3) .00446(3) -.00081(4) Cl1 .0184(2) .0192(3) .0228(3) -.0010(2) .0022(2) .0026(2) O1 .0346(10) .0269(12) .0337(12) .0069(9) .0137(9) -.0057(9) O2 .0209(8) .0270(11) .0379(12) .0023(8) -.0002(8) .0044(9) O3 .0261(9) .0206(11) .0311(11) -.0063(8) .0086(8) -.0018(8) N1 .0185(9) .0118(11) .0194(11) -.0001(7) .0013(8) .0002(8) N2 .0144(8) .0109(11) .0190(10) -.0003(7) .0008(7) .0024(8) N3 .0192(9) .0182(12) .0280(12) -.0026(8) .0042(8) -.0018(9) N4 .0230(10) .0171(12) .0251(12) .0019(8) .0063(9) -.0007(9) C1 .0221(10) .0153(12) .0257(13) .0017(10) .0049(9) .0043(11) C2 .0171(10) .0143(13) .0311(14) -.0010(9) .0055(9) -.0022(11) C3 .0143(9) .0220(14) .0191(12) .0013(9) .0042(8) -.0032(10) C4 .0162(9) .0141(13) .0161(11) .0021(8) .0003(8) .0030(9) C5 .0180(10) .0163(13) .0207(13) .0003(9) .0003(9) .0027(10) C6 .0197(10) .0157(13) .0222(13) -.0014(9) -.0046(9) .0045(10) C7 .0276(12) .0131(13) .0234(14) .0006(10) .0005(10) .0001(10) C8 .0221(11) .0175(14) .0233(14) .0022(9) .0037(10) -.0012(10) C9 .0215(11) .0193(14) .0245(14) .0010(10) .0015(10) .0008(10) C10 .0212(11) .0199(14) .0251(14) .0028(9) .0018(10) .0026(10) C11 .0186(10) .0232(15) .0220(13) -.0003(9) -.0010(9) .0070(10) C12 .0270(12) .0155(14) .0234(14) -.0012(10) -.0029(10) -.0002(10) C13 .0227(11) .0175(14) .0258(14) .0015(10) .0036(10) -.0006(10) C14 .0174(10) .0170(13) .0213(13) .0002(9) .0001(9) .0016(10) C15 .0231(11) .0189(14) .0213(13) .0007(10) .0015(9) -.0011(10) C16 .0210(11) .0231(15) .0204(13) .0029(10) .0020(9) .0022(10) C17 .0211(11) .0236(15) .0277(15) -.0009(10) .0037(10) .0021(11) C18 .0278(13) .0344(18) .0268(15) .0055(12) .0033(11) .0010(12) C19 .0280(13) .0195(15) .0313(15) -.0048(11) -.0002(11) -.0012(11) C20 .0554(19) .0207(17) .0335(17) .0014(14) -.0057(15) -.0021(13) C21 .0139(9) .0150(12) .0165(12) .0008(8) .0000(8) .0012(9) C22 .0160(9) .0151(12) .0214(12) .0004(9) .0025(9) .0016(10) C23 .0158(10) .0183(13) .0175(12) .0021(9) .0012(8) .0003(9) C24 .0195(10) .0145(13) .0219(13) -.0012(9) -.0001(9) -.0004(10) C25 .0164(10) .0153(13) .0206(12) -.0010(9) .0012(9) .0002(9) C26 .0201(11) .0195(14) .0215(13) -.0005(9) .0017(9) -.0046(10) C27 .0205(10) .0143(13) .0191(12) .0010(9) .0005(9) -.0023(9) C28 .0182(10) .0150(13) .0186(12) .0022(9) .0014(9) .0026(9) C29 .0232(11) .0137(13) .0225(13) -.0007(9) .0033(9) -.0004(10) C30 .0210(11) .0165(14) .0254(14) -.0023(9) .0067(10) .0033(10) C31 .0218(11) .0168(14) .0190(12) .0039(9) .0038(9) .0033(10) C32 .0205(11) .0168(14) .0217(13) .0015(9) -.0004(9) -.0001(10) C33 .0159(10) .0190(14) .0246(13) .0007(9) .0010(9) -.0013(10) C34 .0304(13) .0263(16) .0168(13) .0043(11) .0025(10) -.0030(11) C35 .0259(12) .0203(15) .0292(15) .0014(10) .0006(11) -.0019(11) C36 .0284(13) .0202(15) .0328(16) -.0009(11) .0131(11) -.0005(11) C37 .0241(12) .0294(17) .0337(16) -.0025(11) .0012(11) -.0045(12) 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 Re1 C2 . 1.899(3) ? Re1 C1 . 1.914(3) ? Re1 C3 . 1.922(3) ? Re1 N1 . 2.175(2) ? Re1 N2 . 2.176(2) ? Re1 Cl1 . 2.4919(6) ? O1 C1 . 1.156(3) ? O2 C2 . 1.155(3) ? O3 C3 . 1.147(3) ? N1 C8 . 1.340(3) ? N1 C4 . 1.362(3) ? N2 C25 . 1.338(3) ? N2 C21 . 1.356(3) ? N3 C14 . 1.371(3) ? N3 C17 . 1.460(3) ? N3 C19 . 1.464(4) ? N4 C31 . 1.390(3) ? N4 C36 . 1.457(3) ? N4 C34 . 1.457(4) ? C4 C5 . 1.375(3) ? C4 C21 . 1.478(4) ? C5 C6 . 1.391(4) ? C6 C7 . 1.402(4) ? C6 C9 . 1.472(4) ? C7 C8 . 1.381(4) ? C9 C10 . 1.328(4) ? C10 C11 . 1.463(3) ? C11 C16 . 1.389(4) ? C11 C12 . 1.406(4) ? C12 C13 . 1.387(4) ? C13 C14 . 1.409(4) ? C14 C15 . 1.416(3) ? C15 C16 . 1.373(4) ? C17 C18 . 1.528(4) ? C19 C20 . 1.510(4) ? C21 C22 . 1.393(3) ? C22 C23 . 1.392(4) ? C23 C24 . 1.402(3) ? C23 C26 . 1.456(3) ? C24 C25 . 1.381(3) ? C26 C27 . 1.339(3) ? C27 C28 . 1.459(3) ? C28 C33 . 1.398(4) ? C28 C29 . 1.403(3) ? C29 C30 . 1.387(3) ? C30 C31 . 1.403(4) ? C31 C32 . 1.411(3) ? C32 C33 . 1.384(3) ? C34 C35 . 1.517(4) ? C36 C37 . 1.515(4) ? _cod_database_code 2200135