#------------------------------------------------------------------------------ #$Date: 2008-01-26 19:25:03 +0200 (Sat, 26 Jan 2008) $ #$Revision: 20 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005707.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_2005707 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 3020 _journal_page_last 3024 _publ_section_title ; 8-[1,2-Bis(diphenylphosphino)ethane]-9,10-\m-hydrido-8-rhoda-7-thia- nido-undecaborane(10)-Dichloromethane(2/1) ; _chemical_formula_iupac '[Rh (B9 H10 S) (C26 H24 P2)]2 , C H Cl2' _chemical_formula_sum 'C53 H70 B18 Cl2 P4 Rh2 S2' _chemical_formula_weight 1366.38 _symmetry_cell_setting Orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _symmetry_space_group_name_H-M 'P n a 21' _cell_length_a 36.429(3) _cell_length_b 10.7030(10) _cell_length_c 16.5300(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6445.0(9) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.406 _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 Rh8A 1 -0.48425(2) -0.54207(8) 0.0239(2) 0.0357(2) S7A 1 -0.48850(9) -0.7267(3) -0.0525(3) 0.0450(7) P1A 1 -0.43286(8) -0.6037(3) 0.0971(3) 0.0380(6) P2A 1 -0.47536(8) -0.3559(3) 0.0848(3) 0.0357(6) C1A 1 -0.4124(3) -0.4658(12) 0.1427(7) 0.039(3) H1AA 1 -0.3983(3) -0.4897(12) 0.1899(7) 0.046 H1BA 1 -0.3959(3) -0.4263(12) 0.1044(7) 0.046 C2A 1 -0.4426(3) -0.3737(11) 0.1673(8) 0.041(3) H2AA 1 -0.4318(3) -0.2933(11) 0.1801(8) 0.049 H2BA 1 -0.4551(3) -0.4042(11) 0.2151(8) 0.049 B1A 1 -0.5666(5) -0.6070(17) -0.0666(10) 0.054(4) H1A 1 -0.5878(5) -0.5731(17) -0.1085(10) 0.065 B2A 1 -0.5385(5) -0.7377(16) -0.0977(11) 0.057(4) H2A 1 -0.5421(5) -0.7824(16) -0.1571(11) 0.069 B3A 1 -0.5196(4) -0.5740(13) -0.0836(8) 0.041(3) H3A 1 -0.5109(4) -0.5164(13) -0.1352(8) 0.049 B4A 1 -0.5436(4) -0.5011(14) -0.0007(10) 0.050(4) H4A 1 -0.5507(4) -0.4011(14) -0.0018(10) 0.060 B5A 1 -0.5733(4) -0.6127(14) 0.0381(10) 0.049(4) H5A 1 -0.5998(4) -0.5831(14) 0.0639(10) 0.059 B6A 1 -0.5691(4) -0.7540(17) -0.0159(10) 0.053(4) H6A 1 -0.5928(4) -0.8166(17) -0.0235(10) 0.064 B9A 1 -0.5326(4) -0.5789(13) 0.0930(10) 0.044(3) H9A 1 -0.5335(4) -0.5302(13) 0.1516(10) 0.052 H0A 1 -0.5246(22) -0.6850(19) 0.1086(85) 0.080 B10A 1 -0.5496(4) -0.7445(15) 0.0812(10) 0.049(4) H10A 1 -0.5591(4) -0.7982(15) 0.1339(10) 0.059 B11A 1 -0.5270(4) -0.8207(14) -0.0063(10) 0.048(3) H11A 1 -0.5234(4) -0.9227(14) -0.0070(10) 0.058 C11 1 -0.3955(2) -0.6819(8) 0.0449(5) 0.042(2) C12 1 -0.3907(2) -0.6607(9) -0.0374(5) 0.069(5) H12 1 -0.4072(3) -0.6099(13) -0.0653(7) 0.083 C13 1 -0.3615(3) -0.7154(11) -0.0781(5) 0.071(5) H13 1 -0.3583(4) -0.7012(16) -0.1332(5) 0.085 C14 1 -0.3369(2) -0.7912(10) -0.0365(6) 0.077(5) H14 1 -0.3173(3) -0.8278(14) -0.0638(8) 0.093 C15 1 -0.3416(2) -0.8124(10) 0.0458(6) 0.086(5) H15 1 -0.3252(3) -0.8632(14) 0.0736(8) 0.103 C16 1 -0.3709(3) -0.7578(10) 0.0865(4) 0.075(5) H16 1 -0.3741(4) -0.7720(15) 0.1415(5) 0.090 C21 1 -0.5120(2) -0.2575(6) 0.1276(4) 0.037(2) C22 1 -0.5304(2) -0.1747(7) 0.0771(4) 0.049(3) H22 1 -0.5245(3) -0.1709(11) 0.0224(4) 0.059 C23 1 -0.5577(2) -0.0977(7) 0.1083(5) 0.047(3) H23 1 -0.5700(3) -0.0423(9) 0.0745(6) 0.056 C24 1 -0.5665(2) -0.1035(7) 0.1900(5) 0.051(3) H24 1 -0.5848(3) -0.0520(10) 0.2108(7) 0.061 C25 1 -0.5481(2) -0.1863(9) 0.2405(4) 0.057(4) H25 1 -0.5540(3) -0.1901(12) 0.2951(4) 0.068 C26 1 -0.5208(2) -0.2633(7) 0.2093(4) 0.044(3) H26 1 -0.5085(3) -0.3187(10) 0.2431(5) 0.053 C61 1 -0.4526(2) -0.2518(7) 0.0130(5) 0.045(3) C62 1 -0.4385(3) -0.1367(8) 0.0367(5) 0.061(4) H62 1 -0.4396(4) -0.1127(11) 0.0907(5) 0.073 C63 1 -0.4228(3) -0.0576(7) -0.0203(7) 0.077(5) H63 1 -0.4134(4) 0.0193(8) -0.0044(9) 0.093 C64 1 -0.4212(3) -0.0935(10) -0.1010(6) 0.082(6) H64 1 -0.4107(4) -0.0406(13) -0.1392(8) 0.098 C65 1 -0.4353(3) -0.2086(11) -0.1248(4) 0.083(6) H65 1 -0.4342(4) -0.2326(15) -0.1788(5) 0.099 C66 1 -0.4510(3) -0.2877(8) -0.0677(5) 0.063(4) H66 1 -0.4604(4) -0.3646(9) -0.0836(7) 0.075 C81 1 -0.4462(3) -0.7100(8) 0.1792(5) 0.055(3) C82 1 -0.4599(3) -0.8261(8) 0.1569(5) 0.055(3) H82 1 -0.4600(4) -0.8499(12) 0.1028(6) 0.066 C83 1 -0.4736(3) -0.9068(8) 0.2155(7) 0.087(6) H83 1 -0.4828(5) -0.9845(9) 0.2006(10) 0.105 C84 1 -0.4735(4) -0.8713(10) 0.2964(7) 0.112(9) H84 1 -0.4827(5) -0.9253(14) 0.3356(9) 0.135 C85 1 -0.4597(4) -0.7552(11) 0.3187(5) 0.126(11) H85 1 -0.4597(6) -0.7315(16) 0.3728(5) 0.151 C86 1 -0.4461(3) -0.6745(8) 0.2601(6) 0.081(5) H86 1 -0.4369(5) -0.5968(10) 0.2750(8) 0.097 Rh8B 1 -0.26836(2) 0.31564(8) -0.45258(7) 0.0352(2) S7B 1 -0.21102(9) 0.3869(3) -0.5012(2) 0.0554(9) P1B 1 -0.32417(8) 0.2615(3) -0.4058(2) 0.0370(6) P2B 1 -0.30055(9) 0.4055(3) -0.5576(2) 0.0395(7) C1B 1 -0.3566(3) 0.2679(12) -0.4898(7) 0.043(3) H1AB 1 -0.3537(3) 0.1942(12) -0.5233(7) 0.051 H1BB 1 -0.3815(3) 0.2680(12) -0.4688(7) 0.051 C2B 1 -0.3506(3) 0.3840(14) -0.5406(8) 0.050(3) H2AB 1 -0.3606(3) 0.4564(14) -0.5130(8) 0.060 H2BB 1 -0.3631(3) 0.3752(14) -0.5921(8) 0.060 B1B 1 -0.1905(4) 0.1735(18) -0.3821(10) 0.056(4) H1B 1 -0.1742(4) 0.1494(18) -0.3283(10) 0.067 B2B 1 -0.1719(4) 0.2860(18) -0.4486(12) 0.062(4) H2B 1 -0.1453(4) 0.3308(18) -0.4359(12) 0.075 B3B 1 -0.2148(4) 0.3142(17) -0.3844(10) 0.051(3) H3B 1 -0.2149(4) 0.3776(17) -0.3320(10) 0.061 B4B 1 -0.2401(4) 0.1709(14) -0.3787(8) 0.042(3) H4B 1 -0.2552(4) 0.1459(14) -0.3234(8) 0.050 B5B 1 -0.2157(5) 0.0595(16) -0.4357(12) 0.065(5) H5B 1 -0.2153(5) -0.0384(16) -0.4155(12) 0.078 B6B 1 -0.1768(4) 0.1326(18) -0.4832(11) 0.062(4) H6B 1 -0.1519(4) 0.0784(18) -0.4966(11) 0.074 B9B 1 -0.2554(4) 0.1227(12) -0.4789(11) 0.050(3) H9B 1 -0.2795(4) 0.0620(12) -0.4872(11) 0.061 H0B 1 -0.2434(22) 0.1635(110) -0.5411(51) 0.080 B10B 1 -0.2160(5) 0.1011(19) -0.5415(11) 0.063(5) H10B 1 -0.2169(5) 0.0318(19) -0.5906(11) 0.076 B11B 1 -0.1872(4) 0.2458(18) -0.5507(11) 0.059(4) H11B 1 -0.1700(4) 0.2648(18) -0.6039(11) 0.071 C31 1 -0.2957(3) 0.5721(7) -0.5737(6) 0.056(3) C32 1 -0.2817(4) 0.6430(10) -0.5103(5) 0.088(6) H32 1 -0.2766(6) 0.6054(14) -0.4609(7) 0.105 C33 1 -0.2755(4) 0.7702(9) -0.5208(7) 0.133(11) H33 1 -0.2662(6) 0.8176(13) -0.4784(9) 0.160 C34 1 -0.2833(5) 0.8263(7) -0.5947(8) 0.117(9) H34 1 -0.2791(7) 0.9114(8) -0.6017(11) 0.140 C35 1 -0.2972(5) 0.7554(10) -0.6581(6) 0.182(18) H35 1 -0.3024(8) 0.7930(14) -0.7075(8) 0.218 C36 1 -0.3034(4) 0.6283(10) -0.6476(6) 0.120(10) H36 1 -0.3127(7) 0.5808(14) -0.6900(7) 0.144 C41 1 -0.3336(2) 0.1127(6) -0.3534(4) 0.040(3) C42 1 -0.3294(2) 0.1078(6) -0.2699(4) 0.047(3) H42 1 -0.3217(3) 0.1782(8) -0.2417(6) 0.056 C43 1 -0.3369(3) -0.0024(8) -0.2284(4) 0.064(4) H43 1 -0.3341(4) -0.0057(12) -0.1726(4) 0.077 C44 1 -0.3485(2) -0.1076(6) -0.2705(6) 0.059(4) H44 1 -0.3534(4) -0.1813(8) -0.2428(7) 0.071 C45 1 -0.3526(2) -0.1027(6) -0.3541(6) 0.063(4) H45 1 -0.3604(3) -0.1731(7) -0.3822(7) 0.076 C46 1 -0.3452(2) 0.0074(7) -0.3955(4) 0.049(3) H46 1 -0.3480(4) 0.0107(11) -0.4514(4) 0.058 C51 1 -0.3404(2) 0.3783(7) -0.3343(5) 0.038(3) C52 1 -0.3773(2) 0.3872(7) -0.3135(5) 0.048(3) H52 1 -0.3944(2) 0.3347(10) -0.3377(7) 0.057 C53 1 -0.3886(2) 0.4746(8) -0.2565(5) 0.055(4) H53 1 -0.4133(2) 0.4806(12) -0.2426(8) 0.066 C54 1 -0.3630(2) 0.5530(8) -0.2203(5) 0.058(4) H54 1 -0.3706(3) 0.6115(10) -0.1821(7) 0.069 C55 1 -0.3261(2) 0.5441(8) -0.2411(5) 0.066(4) H55 1 -0.3090(3) 0.5966(12) -0.2169(8) 0.079 C56 1 -0.3148(2) 0.4567(9) -0.2981(5) 0.055(3) H56 1 -0.2902(2) 0.4508(13) -0.3120(8) 0.066 C71 1 -0.2890(2) 0.3307(8) -0.6527(5) 0.047(3) C72 1 -0.3067(3) 0.2218(9) -0.6765(6) 0.081(6) H72 1 -0.3261(4) 0.1905(14) -0.6459(8) 0.097 C73 1 -0.2955(3) 0.1596(9) -0.7461(7) 0.106(8) H73 1 -0.3074(5) 0.0867(12) -0.7621(9) 0.128 C74 1 -0.2666(3) 0.2064(11) -0.7919(5) 0.080(5) H74 1 -0.2591(4) 0.1647(15) -0.8384(7) 0.096 C75 1 -0.2489(3) 0.3153(12) -0.7680(6) 0.087(6) H75 1 -0.2295(4) 0.3466(17) -0.7986(8) 0.104 C76 1 -0.2601(3) 0.3775(9) -0.6984(6) 0.081(5) H76 1 -0.2482(4) 0.4504(12) -0.6825(9) 0.097 Cl2 0.90 -0.3786(3) -0.0738(10) -0.7822(6) 0.152(3) Cl1A 0.90 -0.3872(4) 0.0386(14) -0.6300(8) 0.210(5) C100 1 -0.3858(12) -0.108(3) -0.682(2) 0.28(3) Cl1B 0.20 -0.3467(13) -0.059(5) -0.627(2) 0.18(2)