data_2200160 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m119 _journal_page_last m121 _publ_section_title ; Acetonitriletricarbonyl(2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline)- rhenium(I) hexafluorophosphate ; loop_ _publ_author_name 'Sun, Shih-Sheng' 'Zavalij, Peter Y.' 'Lees, Alistair J.' _chemical_formula_moiety 'C31 H23 N3 O3 Re 1+, F6 P1 1-' _chemical_formula_sum 'C31 H23 F6 N3 O3 P Re' _chemical_formula_structural [((C6H5)2(CH3)2(C12H4N2))Re(CO)3(CH3CN)](PF6) _chemical_formula_iupac '[Re (C26 H20 N2) (C2 H3 N) (C O)3] (P F6)' _chemical_formula_weight 816.7 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' 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 10.2648(5) _cell_length_b 23.4667(11) _cell_length_c 13.2040(6) _cell_angle_alpha 90.00 _cell_angle_beta 103.8470(10) _cell_angle_gamma 90.00 _cell_volume 3088.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.757 _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 Re1 .15826(2) .101610(10) .612690(10) .04285(7) Uani d . 1 . . Re P1 .39210(15) .06783(7) .24644(10) .0628(4) Uani d . 1 . . P F1 .3868(6) .0785(2) .3612(3) .156(2) Uani d . 1 . . F F2 .3990(6) .0556(2) .1335(3) .163(2) Uani d . 1 . . F F3 .5145(7) .1030(3) .2608(7) .233(4) Uani d . 1 . . F F4 .2646(5) .0327(3) .2325(5) .209(3) Uani d . 1 . . F F5 .4679(5) .0110(2) .2817(3) .1388(18) Uani d . 1 . . F F6 .3117(7) .1231(3) .2162(4) .180(3) Uani d . 1 . . F C1 .0113(5) .1011(2) .4918(4) .0605(13) Uani d . 1 . . C O1 -.0826(4) .09915(18) .4241(3) .0863(14) Uani d . 1 . . O C2 .0435(5) .0503(3) .6618(4) .0679(16) Uani d . 1 . . C O2 -.0330(4) .0203(3) .6862(3) .118(2) Uani d . 1 . . O C3 .0735(5) .1628(3) .6659(4) .0712(16) Uani d . 1 . . C O3 .0143(4) .1977(2) .6969(4) .1159(18) Uani d . 1 . . O N1 .2529(4) .03391(17) .5509(3) .0493(9) Uani d . 1 . . N C4 .2920(5) -.0038(2) .5138(4) .0534(12) Uani d . 1 . . C C5 .3409(6) -.0520(2) .4648(4) .0711(15) Uani d . 1 . . C H5A .2903 -.0854 .4728 .107 Uiso calc R 1 . . H H5B .4340 -.0582 .4972 .107 Uiso calc R 1 . . H H5C .3307 -.0442 .3919 .107 Uiso calc R 1 . . H C6 .1546(5) .1865(3) .3953(4) .085(2) Uani d . 1 . . C H6A .1563 .2136 .3410 .128 Uiso calc R 1 . . H H6B .0887 .1979 .4320 .128 Uiso calc R 1 . . H H6C .1323 .1495 .3651 .128 Uiso calc R 1 . . H C7 .2885(4) .1843(2) .4689(3) .0518(12) Uani d . 1 . . C C8 .3957(5) .2117(2) .4416(3) .0551(12) Uani d . 1 . . C H8 .3800 .2305 .3779 .066 Uiso calc R 1 . . H C9 .5223(4) .2120(2) .5037(3) .0461(10) Uani d . 1 . . C C10 .6350(4) .2394(2) .4704(3) .0488(11) Uani d . 1 . . C C11 .6770(5) .2171(2) .3872(4) .0604(13) Uani d . 1 . . C H11 .6309 .1867 .3495 .073 Uiso calc R 1 . . H C12 .7890(6) .2401(3) .3596(5) .0727(15) Uani d . 1 . . C H12 .8188 .2245 .3044 .087 Uiso calc R 1 . . H C13 .8546(5) .2850(3) .4129(5) .0697(15) Uani d . 1 . . C H13 .9282 .3006 .3933 .084 Uiso calc R 1 . . H C14 .8130(6) .3076(3) .4954(4) .0764(16) Uani d . 1 . . C H14 .8582 .3385 .5318 .092 Uiso calc R 1 . . H C15 .7057(5) .2848(2) .5241(4) .0662(14) Uani d . 1 . . C H15 .6791 .3000 .5810 .079 Uiso calc R 1 . . H N2 .3056(3) .15518(16) .5589(3) .0419(8) Uani d . 1 . . N C16 .4328(4) .15575(17) .6251(3) .0372(9) Uani d . 1 . . C C17 .5410(4) .18393(18) .6013(3) .0412(9) Uani d . 1 . . C C18 .6688(4) .1818(2) .6741(3) .0474(11) Uani d . 1 . . C H18 .7419 .1999 .6580 .057 Uiso calc R 1 . . H C19 .6850(4) .1541(2) .7653(3) .0466(10) Uani d . 1 . . C H19 .7690 .1540 .8117 .056 Uiso calc R 1 . . H C20 .5770(4) .12494(19) .7926(3) .0377(9) Uani d . 1 . . C C21 .4498(4) .12524(18) .7222(3) .0360(8) Uani d . 1 . . C N3 .3395(3) .09939(14) .7434(3) .0388(8) Uani d . 1 . . N C22 .2369(5) .0478(3) .8665(4) .0731(17) Uani d . 1 . . C H22A .1625 .0738 .8510 .110 Uiso calc R 1 . . H H22B .2594 .0394 .9398 .110 Uiso calc R 1 . . H H22C .2128 .0132 .8278 .110 Uiso calc R 1 . . H C23 .3544(4) .0741(2) .8372(3) .0438(10) Uani d . 1 . . C C24 .4770(4) .0734(2) .9088(3) .0451(10) Uani d . 1 . . C H24 .4830 .0558 .9728 .054 Uiso calc R 1 . . H C25 .5901(4) .09747(19) .8897(3) .0420(10) Uani d . 1 . . C C26 .7172(4) .0964(2) .9719(3) .0488(11) Uani d . 1 . . C C27 .7171(6) .1155(3) 1.0708(4) .0695(16) Uani d . 1 . . C H27 .6383 .1296 1.0843 .083 Uiso calc R 1 . . H C28 .8330(7) .1139(3) 1.1499(5) .093(2) Uani d . 1 . . C H28 .8312 .1265 1.2164 .112 Uiso calc R 1 . . H C29 .9501(6) .0940(3) 1.1311(5) .084(2) Uani d . 1 . . C H29 1.0285 .0941 1.1839 .101 Uiso calc R 1 . . H C30 .9512(5) .0740(3) 1.0337(5) .0729(16) Uani d . 1 . . C H30 1.0305 .0599 1.0211 .088 Uiso calc R 1 . . H C31 .8354(4) .0744(3) .9539(4) .0576(13) Uani d . 1 . . C H31 .8368 .0601 .8886 .069 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 .03226(9) .05381(12) .04068(10) -.00301(8) .00519(6) .00153(8) P1 .0658(9) .0751(11) .0457(7) .0005(8) .0099(6) .0000(7) F1 .270(6) .138(4) .071(3) .074(4) .060(3) .001(3) F2 .295(7) .146(5) .059(2) .019(4) .065(3) .000(3) F3 .166(6) .255(9) .305(9) -.146(6) .106(6) -.105(6) F4 .102(4) .265(8) .243(7) -.070(4) .011(4) .029(6) F5 .194(5) .122(4) .098(3) .074(4) .030(3) .001(3) F6 .266(7) .163(5) .122(4) .111(5) .066(4) .068(4) C1 .048(3) .065(4) .063(3) -.011(2) .003(2) .011(3) O1 .059(2) .110(4) .071(3) -.019(2) -.0224(19) .021(2) C2 .045(3) .095(5) .056(3) -.022(3) -.004(2) .014(3) O2 .070(3) .181(6) .091(3) -.069(3) -.002(2) .044(3) C3 .041(3) .094(5) .075(4) .010(3) .009(2) -.015(3) O3 .074(3) .137(5) .133(4) .035(3) .018(3) -.043(3) N1 .053(2) .047(2) .046(2) .0042(19) .0080(17) -.0009(18) C4 .051(3) .058(3) .045(3) .001(2) .001(2) .007(2) C5 .081(4) .067(4) .063(3) .010(3) .013(3) -.012(3) C6 .048(3) .117(6) .078(4) -.005(3) -.009(3) .045(4) C7 .043(2) .061(3) .048(3) -.001(2) .0039(19) .010(2) C8 .055(3) .065(3) .044(3) -.001(2) .009(2) .020(2) C9 .047(2) .047(3) .046(2) -.003(2) .0143(19) .005(2) C10 .050(3) .046(3) .051(3) -.003(2) .013(2) .007(2) C11 .069(3) .053(3) .063(3) -.008(3) .023(3) .002(2) C12 .081(4) .065(4) .084(4) -.002(3) .044(3) .005(3) C13 .062(3) .063(4) .090(4) -.014(3) .031(3) .013(3) C14 .091(4) .066(4) .075(4) -.032(3) .027(3) -.002(3) C15 .076(4) .059(4) .071(3) -.016(3) .031(3) -.003(3) N2 .0352(17) .045(2) .0429(19) .0007(15) .0050(14) .0039(16) C16 .036(2) .036(2) .038(2) .0002(17) .0073(16) -.0023(17) C17 .037(2) .043(3) .045(2) .0000(18) .0121(17) .0025(18) C18 .038(2) .054(3) .051(3) -.006(2) .0129(18) .000(2) C19 .036(2) .055(3) .046(2) -.0055(19) .0023(17) -.002(2) C20 .034(2) .044(2) .035(2) .0004(17) .0065(16) -.0041(17) C21 .0341(19) .040(2) .034(2) .0000(17) .0084(15) -.0029(17) N3 .0348(17) .046(2) .0360(18) -.0047(15) .0092(13) .0001(15) C22 .053(3) .115(5) .050(3) -.026(3) .009(2) .024(3) C23 .041(2) .054(3) .037(2) -.004(2) .0107(17) .001(2) C24 .047(2) .055(3) .032(2) .003(2) .0069(17) .0074(19) C25 .037(2) .052(3) .036(2) .0039(19) .0078(16) .0001(19) C26 .039(2) .060(3) .042(2) .004(2) .0010(18) .005(2) C27 .067(3) .090(5) .048(3) .013(3) .006(2) -.009(3) C28 .087(5) .129(6) .049(3) .016(4) -.013(3) -.021(3) C29 .057(4) .105(6) .075(4) -.003(3) -.013(3) .002(4) C30 .036(3) .096(5) .081(4) .004(3) .003(2) .015(3) C31 .042(3) .080(4) .050(3) .008(2) .008(2) .004(3) 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 C3 . 1.899(6) yes Re1 C2 . 1.904(5) yes Re1 C1 . 1.916(5) yes Re1 N1 . 2.125(4) yes Re1 N2 . 2.211(3) yes Re1 N3 . 2.215(3) yes P1 F1 . 1.549(4) yes P1 F2 . 1.536(4) yes P1 F3 . 1.477(5) yes P1 F4 . 1.521(5) yes P1 F5 . 1.558(4) yes P1 F6 . 1.537(5) yes C1 O1 . 1.148(6) yes C2 O2 . 1.156(6) yes C3 O3 . 1.152(6) yes N1 C4 . 1.132(6) yes C4 C5 . 1.450(7) yes C6 C7 . 1.482(6) yes C7 N2 . 1.345(5) yes C7 C8 . 1.394(6) yes C8 C9 . 1.360(6) yes C9 C17 . 1.419(6) yes C9 C10 . 1.480(6) yes C10 C11 . 1.377(6) yes C10 C15 . 1.384(7) yes C11 C12 . 1.395(7) yes C12 C13 . 1.355(8) yes C13 C14 . 1.368(7) yes C14 C15 . 1.358(7) yes N2 C16 . 1.387(5) yes C16 C17 . 1.392(5) yes C16 C21 . 1.442(5) yes C17 C18 . 1.429(6) yes C18 C19 . 1.343(6) yes C19 C20 . 1.420(6) yes C20 C21 . 1.410(5) yes C20 C25 . 1.412(6) yes C21 N3 . 1.371(5) yes N3 C23 . 1.348(5) yes C22 C23 . 1.486(6) yes C23 C24 . 1.382(5) yes C24 C25 . 1.367(6) yes C25 C26 . 1.484(6) yes C26 C27 . 1.381(7) yes C26 C31 . 1.390(6) yes C27 C28 . 1.384(7) yes C28 C29 . 1.366(9) yes C29 C30 . 1.371(8) yes C30 C31 . 1.387(6) yes