#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004977.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_2004977 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 1359 _journal_page_last 1362 _publ_section_title ; Bis{[3-(diphenylphosphino)propyl]trimethylphosphonium-P} [(2,3,5,6-\h)-norbornadiene]rhodium(I) Tris(tetrafluoroborate) ; _chemical_formula_iupac '[Rh (C18 H25 P2)2 (C7 H8)] (B1 F4)3' _chemical_formula_moiety 'C43 H58 P4 Rh, 3(B F4)' _chemical_formula_sum 'C43 H58 B3 F12 P4 Rh' _chemical_formula_structural '[Rh(C~7~H~8~)(C~18~H~25~P~2~)~2~](BF~4~)~3~' _chemical_formula_weight 1062.11 _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 14.021(2) _cell_length_b 15.613(2) _cell_length_c 15.430(2) _cell_angle_alpha 116.340(10) _cell_angle_beta 124.840(10) _cell_angle_gamma 75.360(10) _cell_volume 2484.5(6) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.420 _cell_measurement_temperature 293(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Rh 1 .19806(3) .18089(2) .05859(3) .04471(13) P1 1 .30075(10) .22174(8) .25527(9) .0424(3) P2 1 .31944(12) .11163(10) .57106(11) .0554(3) P3 1 .18036(10) .33368(8) .06321(9) .0409(3) P4 1 -0.21014(13) .36739(12) .09491(14) .0689(4) C1 1 .2611(4) .1432(3) .2906(4) .0499(11) H1A 1 .1783 .1498 .2603 .060 H1B 1 .2748 .0777 .2502 .060 C2 1 .3228(4) .1581(3) .4167(4) .0514(11) H2A 1 .4014 .1334 .4433 .062 H2B 1 .3271 .2258 .4624 .062 C3 1 .2559(4) .1065(3) .4297(4) .0531(11) H3A 1 .2479 .0399 .3792 .064 H3B 1 .1784 .1335 .4046 .064 C4 1 .3673(6) .2299(4) .6701(5) .075(2) H4A 1 .3028 .2731 .6510 .112 H4B 1 .4262 .2473 .6673 .112 H4C 1 .3987 .2334 .7455 .112 C5 1 .4393(5) .0312(4) .6065(5) .0696(15) H5A 1 .4134 -0.0328 .5529 .104 H5B 1 .4708 .0347 .6819 .104 H5C 1 .4983 .0486 .6037 .104 C6 1 .2096(6) .0762(5) .5736(6) .088(2) H6A 1 .1852 .0121 .5194 .132 H6B 1 .1444 .1186 .5541 .132 H6C 1 .2404 .0789 .6485 .132 C7 1 .4567(4) .2043(3) .3128(4) .0488(10) C8 1 .5367(4) .2357(4) .4285(4) .0584(12) H8 1 .5117 .2662 .4795 .070 C9 1 .6546(5) .2216(4) .4691(5) .074(2) H9 1 .7087 .2415 .5471 .089 C10 1 .6911(5) .1782(5) .3937(7) .086(2) H10 1 .7701 .1707 .4207 .103 C11 1 .6118(6) .1461(5) .2795(7) .091(2) H11 1 .6371 .1150 .2289 .109 C12 1 .4955(5) .1591(4) .2385(5) .0653(14) H12 1 .4423 .1374 .1603 .078 C13 1 .2868(4) .3420(3) .3471(3) .0455(10) C14 1 .3549(4) .4163(3) .3843(4) .0493(10) H14 1 .4145 .4039 .3705 .059 C15 1 .3334(4) .5095(3) .4424(4) .0568(12) H15 1 .3779 .5593 .4656 .068 C16 1 .2479(5) .5291(4) .4659(4) .0618(13) H16 1 .2351 .5915 .5056 .074 C17 1 .1814(5) .4560(4) .4307(4) .0652(14) H17 1 .1236 .4690 .4469 .078 C18 1 .1997(4) .3623(3) .3707(4) .0539(11) H18 1 .1535 .3133 .3465 .065 C19 1 .0832(4) .4071(3) .1122(4) .0452(10) H19A 1 .1290 .4385 .1945 .054 H19B 1 .0498 .4565 .0807 .054 C20 1 -.0156(4) .3523(3) .0801(4) .0536(11) H20A 1 -0.0678 .3273 -0.0021 .064 H20B 1 .0161 .2987 .1045 .064 C21 1 -.0821(5) .4161(4) .1349(5) .0697(15) H21A 1 -0.1040 .4733 .1177 .084 H21B 1 -0.0300 .4356 .2169 .084 C22 1 -0.2346(8) .4291(7) .2086(8) .130(3) H22A 1 -0.1690 .4206 .2765 .195 H22B 1 -0.3031 .4042 .1894 .195 H22C 1 -0.2451 .4960 .2216 .195 C23 1 -0.3301(6) .3817(6) -.0320(7) .114(3) H23A 1 -0.3154 .3479 -0.0926 .171 H23B 1 -0.3409 .4484 -0.0200 .171 H23C 1 -0.3989 .3566 -0.0521 .171 C24 1 -0.1917(6) .2434(5) .0698(7) .103(2) H24A 1 -0.1784 .2103 .0082 .155 H24B 1 -0.2604 .2186 .0502 .155 H24C 1 -0.1262 .2344 .1374 .155 C25 1 .3104(4) .4061(3) .1496(3) .0461(10) C26 1 .3084(4) .5052(3) .1956(4) .0553(12) H26 1 .2381 .5371 .1804 .066 C27 1 .4110(5) .5571(4) .2642(4) .0693(15) H27 1 .4096 .6234 .2960 .083 C28 1 .5138(5) .5100(5) .2849(5) .077(2) H28 1 .5824 .5449 .3312 .092 C29 1 .5172(5) .4127(5) .2385(5) .070(2) H29 1 .5878 .3817 .2529 .084 C30 1 .4162(4) .3601(4) .1704(4) .0567(12) H30 1 .4188 .2938 .1382 .068 C31 1 .1184(4) .3377(3) -.0762(4) .0463(10) C32 1 -.0005(4) .3445(3) -0.1480(4) .0556(12) H32 1 -0.0496 .3520 -0.1227 .067 C33 1 -.0472(5) .3401(4) -0.2570(4) .071(2) H33 1 -0.1271 .3455 -0.3037 .085 C34 1 .0231(6) .3281(4) -0.2958(5) .078(2) H34 1 -0.0084 .3245 -0.3692 .094 C35 1 .1414(6) .3214(5) -0.2254(5) .081(2) H35 1 .1898 .3136 -0.2516 .097 C36 1 .1892(5) .3262(4) -0.1165(5) .0645(14) H36 1 .2693 .3216 -0.0699 .077 C37 1 .0674(6) .1213(4) -0.1245(4) .074(2) H37 1 .0179 .1620 -0.1393 .089 C38 1 .1727(7) .1030(4) -0.1104(5) .078(2) H38 1 .2157 .1293 -0.1215 .093 C39 1 .2079(8) .0053(5) -0.1007(6) .115(3) H39 1 .2710 -0.0285 -0.1126 .138 C40 1 .2219(8) .0254(4) .0149(5) .088(2) H40 1 .2921 .0216 .0586 .106 C41 1 .1182(7) .0470(5) .0008(5) .085(2) H41 1 .1043 .0398 .0482 .102 C42 1 .0318(7) .0369(4) -0.1232(5) .099(3) H42 1 -0.0506 .0300 -0.1545 .119 C43 1 .0889(9) -.0431(5) -0.1812(6) .150(5) H43A 1 .0548 -0.0514 -0.2596 .180 H43B 1 .0901 -0.1035 -0.1769 .180 B1 1 .2748(5) -0.1747(4) .2732(5) .079(2) F11 1 .3886(3) -0.1807(3) .3493(4) .1142(14) F12 1 .2259(4) -0.2592(3) .2038(4) .151(2) F13 1 .2617(5) -0.1190(4) .2194(5) .152(2) F14 1 .2200(4) -0.1252(3) .3347(4) .1116(13) B2 1 .4920(5) .1719(5) -.0559(5) .102(2) F21 1 .5469(5) .1206(4) -0.1116(5) .166(2) F22A .454(14) .4934(17) .1473(11) .0150(11) .152(5) F23A .454(14) .5040(18) .2681(6) -.0182(18) .139(6) F24A .454(14) .3790(8) .1495(13) -0.1542(9) .136(5) F22B .440(15) .3930(10) .1466(11) -.0856(19) .188(7) F23B .440(15) .5744(12) .1831(12) .0550(7) .148(6) F24B .440(15) .4789(18) .2635(7) -.0579(16) .135(6) F22C .107(12) .394(2) .214(3) -0.107(2) .166(19) F23C .107(12) .571(2) .235(2) .0475(14) .106(8) F24C .107(12) .470(4) .1032(15) -.034(3) .130(6) B3 1 -.0005(5) .2935(4) .4332(5) .088(2) F31 1 .0019(4) .2682(4) .3388(3) .123(2) F32A .34(2) -.063(2) .3666(14) .456(2) .105(5) F33A .34(2) -.026(2) .2143(11) .4329(18) .105(4) F34A .34(2) .1173(10) .313(2) .5204(14) .140(10) F32B .29(2) -.0997(13) .326(3) .4248(19) .133(9) F33B .29(2) .090(2) .353(2) .5264(11) .120(7) F34B .29(2) .020(4) .2051(10) .445(2) .179(11) F32C .16(2) .059(4) .241(3) .494(3) .124(13) F33C .16(2) .022(4) .3887(10) .497(3) .123(11) F34C .16(2) -0.1190(13) .282(3) .386(2) .125(11) F32D .21(2) -.076(3) .251(2) .425(2) .097(4) F33D .21(2) .1098(12) .291(3) .5222(15) .106(7) F34D .21(2) -.032(3) .3903(10) .454(3) .142(10) _cod_database_code 2004977