#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2004988.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_2004988 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume 'C52' _journal_page_first 1377 _journal_page_last 1380 _publ_section_title ; trans-Tetrachlorobis(triphenylphosphine-P)rhenium(IV)--mer-trans-Trichlorooxo bis(triphenylphosphine-P)rhenium(V) (0.86/0.14) ; _chemical_formula_iupac '[Re Cl4 (C18 H15 P)2]0.86, [Re Cl3 O(C18 H15 P)2]0.14' _chemical_formula_moiety '0.86(C36 H30 Cl4 P2 Re), 14(C36 H30 Cl3 O P2 Re)' _chemical_formula_sum 'C36 H30 Cl3.86 O0.14 P2 Re ' _chemical_formula_weight 849.80 _symmetry_cell_setting 'triclinic' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 14.204(2) _cell_length_b 16.381(3) _cell_length_c 11.878(2) _cell_angle_alpha 96.130(10) _cell_angle_beta 92.420(10) _cell_angle_gamma 64.940(10) _cell_volume 2489.2(7) _cell_formula_units_Z 3 _exptl_crystal_density_diffrn 1.701 _cell_measurement_temperature 294.2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Re(1) .33731(2) .337070(10) .15430(2) .02931(6) Re(2) 0 0 .5 .03017(9) Cl(1) .22080(10) .48893(9) .15550(10) .0497(4) Cl(2) .46940(10) .38419(9) .20070(10) .0467(4) Cl(3) .4466(2) .1862(2) .1505(2) .0467(6) Cl(4) .19810(10) .29823(9) .11350(10) .0440(4) Cl(5) .12520(10) -0.14968(9) .48560(10) .0483(4) Cl(6) -0.13210(10) -.04651(10) .47900(10) .0503(4) P(1) .35170(10) .33039(9) -.06260(10) .0316(4) P(2) .32170(10) .34039(8) .36950(10) .0310(4) P(3) -.00700(10) .01202(9) .71677(10) .0317(4) O(1) .432(2) .229(2) .149(2) .035(5) C(1) .2450(4) .4255(3) -0.1218(3) .0350(10) C(2) .1422(4) .4406(4) -0.1021(4) .046(2) C(3) .0605(4) .5112(4) -0.1462(4) .058(2) C(4) .0798(5) .5677(4) -0.2108(5) .060(2) C(5) .1810(5) .5543(4) -0.2286(5) .067(2) C(6) .2638(4) .4835(4) -0.1845(4) .051(2) C(7) .4705(4) .3276(3) -0.1209(4) .0340(10) C(8) .5152(4) .2741(3) -0.2199(4) .047(2) C(9) .6041(4) .2752(4) -0.2651(4) .058(2) C(10) .6462(4) .3290(4) -0.2129(5) .054(2) C(11) .6040(5) .3827(4) -0.1141(5) .060(2) C(12) .5149(4) .3831(3) -.0696(4) .048(2) C(13) .3443(4) .2292(4) -0.1357(4) .042(2) C(14) .4170(5) .1455(4) -0.1120(5) .064(2) C(15) .4122(7) .0677(5) -0.1661(6) .094(3) C(16) .3372(8) .0735(6) -0.2435(7) .095(3) C(17) .2664(6) .1556(6) -0.2694(6) .093(3) C(18) .2699(5) .2351(4) -0.2161(5) .064(2) C(19) .4271(4) .2420(3) .4233(3) .0340(10) C(20) .5295(4) .2197(3) .3924(4) .0420(10) C(21) .6110(4) .1459(4) .4319(4) .047(2) C(22) .5906(4) .0927(3) .5031(4) .050(2) C(23) .4903(5) .1158(4) .5352(4) .054(2) C(24) .4090(4) .1900(3) .4957(4) .045(2) C(25) .2048(4) .3347(3) .4198(4) .0340(10) C(26) .1444(4) .3949(3) .5067(4) .049(2) C(27) .0609(5) .3840(4) .5475(5) .066(2) C(28) .0375(5) .3135(5) .5023(5) .064(2) C(29) .0972(5) .2536(4) .4149(5) .056(2) C(30) .1806(4) .2645(3) .3744(4) .043(2) C(31) .3305(4) .4378(3) .4506(4) .0340(10) C(32) .2620(5) .5250(4) .4279(4) .055(2) C(33) .2723(5) .5998(4) .4872(5) .060(2) C(34) .3495(6) .5868(5) .5672(5) .065(2) C(35) .4137(5) .5023(5) .5910(5) .066(2) C(36) .4060(4) .4267(4) .5340(4) .047(2) C(37) .1156(4) -.0621(3) .7787(3) .0350(10) C(38) .1519(4) -0.1556(3) .7561(4) .0420(10) C(39) .2437(4) -0.2124(3) .8053(4) .050(2) C(40) .2998(4) -0.1775(4) .8749(4) .056(2) C(41) .2642(4) -.0847(4) .8954(4) .058(2) C(42) .1726(4) -.0278(3) .8484(4) .0440(10) C(43) -0.1052(4) -.0185(3) .7697(4) .0360(10) C(44) -.0834(4) -.0832(3) .8451(4) .044(2) C(45) -0.1612(5) -0.1032(4) .8832(4) .055(2) C(46) -0.2609(5) -.0576(4) .8487(4) .059(2) C(47) -0.2847(4) .0078(4) .7759(4) .062(2) C(48) -0.2080(4) .0284(4) .7375(4) .049(2) C(49) -.0378(4) .1245(3) .7907(4) .0330(10) C(50) -.0032(4) .1831(3) .7496(4) .050(2) C(51) -.0190(5) .2647(4) .8117(5) .059(2) C(52) -.0714(5) .2895(3) .9133(4) .054(2) C(53) -0.1062(5) .2321(4) .9534(4) .058(2) C(54) -.0898(4) .1495(3) .8935(4) .0460(10) H(1) .1282 .4005 -0.0566 .0549 H(2) -0.0111 .5213 -0.1316 .0694 H(3) .0220 .6171 -0.2438 .0723 H(4) .1944 .5953 -0.2730 .0806 H(5) .3353 .4747 -0.1977 .0608 H(6) .4845 .2353 -0.2584 .0564 H(7) .6357 .2369 -0.3347 .0700 H(8) .7078 .3299 -0.2458 .0647 H(9) .6366 .4202 -0.0758 .0719 H(10) .4830 .4230 -0.0012 .0573 H(11) .4722 .1406 -0.0571 .0770 H(12) .4635 .0080 -0.1480 .1123 H(13) .3343 .0183 -0.2807 .1144 H(14) .2125 .1596 -0.3256 .1117 H(15) .2195 .2945 -0.2363 .0764 H(16) .5438 .2567 .3420 .0499 H(17) .6826 .1311 .4101 .0569 H(18) .6476 .0392 .5298 .0605 H(19) .4759 .0795 .5867 .0649 H(20) .3377 .2056 .5196 .0541 H(21) .1606 .4450 .5392 .0590 H(22) .0181 .4267 .6089 .0791 H(23) -0.0213 .3060 .5322 .0764 H(24) .0806 .2038 .3820 .0677 H(25) .2232 .2220 .3126 .0521 H(26) .2072 .5341 .3711 .0665 H(27) .2246 .6613 .4717 .0723 H(28) .3576 .6390 .6067 .0784 H(29) .4668 .4940 .6496 .0789 H(30) .4534 .3659 .5524 .0562 H(31) .1128 -0.1813 .7057 .0503 H(32) .2687 -0.2781 .7900 .0594 H(33) .3643 -0.2179 .9097 .0669 H(34) .3045 -0.0591 .9439 .0692 H(35) .1479 .0379 .8649 .0532 H(36) -0.0120 -0.1151 .8717 .0533 H(37) -0.1445 -0.1501 .9350 .0663 H(38) -0.3160 -0.0717 .8760 .0709 H(39) -0.3566 .0400 .7510 .0747 H(40) -0.2260 .0765 .6872 .0590 H(41) .0326 .1668 .6763 .0596 H(42) .0074 .3049 .7828 .0707 H(43) -0.0835 .3475 .9564 .0647 H(44) -0.1435 .2495 1.0258 .0700 H(45) -0.1149 .1091 .9240 .0552