data_2003704 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1278 _journal_page_last 1280 _publ_section_title ; Carbonyl-\kC-[tris(diphenylphosphinoyl)methanato-\k^2^O,O'][tris(o-tolyl) phosphine-\kP]rhodium(I), [Rh(C{P(O)Ph~2~}~3~)(CO){P(o-Tol)~3~}] ; _chemical_formula_sum 'C59 H51 O4 P4 Rh' _chemical_formula_weight 1050.78 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 11.069(2) _cell_length_b 14.426(3) _cell_length_c 16.561(4) _cell_angle_alpha 81.64(2) _cell_angle_beta 105.19(2) _cell_angle_gamma 94.05(2) _cell_volume 2523.5(9) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.383 _exptl_crystal_density_meas 1.372 _exptl_crystal_density_method 'flotation in aqueous NaI' _diffrn_radiation_type 'CuK\a' _diffrn_radiation_wavelength 1.5418 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 30 _cell_measurement_theta_max 40 _exptl_absorpt_coefficient_mu 4.309 _cell_measurement_temperature 293(2) _exptl_crystal_description 'rectangular' _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_size_rad ? _exptl_crystal_colour 'yellow' _chemical_compound_source 'see text' _diffrn_measurement_device 'Syntex P-1' _diffrn_measurement_method '\q/2\q' _exptl_absorpt_correction_type ;based on \DF (CSD; Akselrud, Grin, Zavalii, Pecharsky & Fundamensky, 1989) ; _exptl_absorpt_correction_T_min 0.3792 _exptl_absorpt_correction_T_max 0.7031 _diffrn_reflns_number 6574 _reflns_number_total 6574 _reflns_number_observed 6471 _reflns_observed_criterion 'I>2\s(I)' _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_theta_max 57.46 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time 60 _diffrn_standards_decay_% <1 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0359 _refine_ls_wR_factor_obs 0.0973 _refine_ls_wR_factor_all 0.0973 _refine_ls_goodness_of_fit_obs 1.044 _refine_ls_goodness_of_fit_all 1.044 _refine_ls_number_reflns 6471 _refine_ls_number_parameters 617 _refine_ls_hydrogen_treatment 'H atoms treated using a riding model with an _refine_ls_weighting_scheme ;calc w = 1/[\s^2^(F~o~^2^)+(0.0700P)^2^+1.2000P] where P = (F~o~^2^+2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.335 _refine_diff_density_max 0.82 _refine_diff_density_min -0.98 _refine_ls_extinction_method 'none' _atom_type_scat_source 'IntTabC' 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 0.57963(2) 0.68356(2) 0.35755(1) 0.04101(11) P1 1 0.30729(7) 0.75807(6) 0.26057(5) 0.0446(2) P2 1 0.40306(7) 0.62349(6) 0.18377(5) 0.0434(2) P3 1 0.22506(8) 0.77651(6) 0.06800(5) 0.0494(2) P4 1 0.68375(7) 0.77468(5) 0.45275(5) 0.0417(2) O1 1 0.4321(2) 0.7751(2) 0.32352(14) 0.0506(5) O2 1 0.4576(2) 0.59794(14) 0.27820(13) 0.0463(5) O3 1 0.0876(2) 0.7575(2) 0.0535(2) 0.0649(7) C01 1 0.7069(3) 0.6076(2) 0.3755(2) 0.0497(8) O01 1 0.7851(3) 0.5567(2) 0.3811(2) 0.0792(8) C1 1 0.3199(3) 0.7258(2) 0.1650(2) 0.0459(7) C2 1 0.2234(3) 0.8656(2) 0.2440(2) 0.0526(8) C3 1 0.2919(4) 0.9477(3) 0.2625(3) 0.0675(10) H3 1 0.3788(4) 0.9468(3) 0.2813(3) 0.084(2) C4 1 0.2316(5) 1.0305(3) 0.2532(3) 0.0899(14) H4 1 0.2779(5) 1.0857(3) 0.2641(3) 0.084(2) C5 1 0.1028(6) 1.0315(4) 0.2275(3) 0.095(2) H5 1 0.0620(6) 1.0871(4) 0.2222(3) 0.084(2) C6 1 0.0350(5) 0.9511(4) 0.2099(3) 0.0844(13) H6 1 -0.0519(5) 0.9525(4) 0.1920(3) 0.084(2) C7 1 0.0931(4) 0.8679(3) 0.2181(3) 0.0673(10) H7 1 0.0458(4) 0.8133(3) 0.2065(3) 0.084(2) C8 1 0.2175(3) 0.6701(2) 0.3114(2) 0.0501(8) C9 1 0.2560(4) 0.6466(3) 0.3980(2) 0.0613(9) H9 1 0.3262(4) 0.6770(3) 0.4290(2) 0.084(2) C10 1 0.1913(5) 0.5790(3) 0.4384(3) 0.0752(12) H10 1 0.2185(5) 0.5631(3) 0.4966(3) 0.084(2) C11 1 0.0878(5) 0.5349(3) 0.3943(3) 0.0820(14) H11 1 0.0447(5) 0.4890(3) 0.4224(3) 0.084(2) C12 1 0.0463(4) 0.5581(3) 0.3079(3) 0.0807(13) H12 1 -0.0253(4) 0.5284(3) 0.2779(3) 0.084(2) C13 1 0.1120(3) 0.6259(3) 0.2658(3) 0.0644(10) H13 1 0.0852(3) 0.6413(3) 0.2076(3) 0.084(2) C14 1 0.5342(3) 0.6366(2) 0.1361(2) 0.0470(7) C15 1 0.5627(4) 0.5736(3) 0.0891(2) 0.0625(9) H15 1 0.5072(4) 0.5238(3) 0.0741(2) 0.084(2) C16 1 0.6737(4) 0.5842(3) 0.0641(3) 0.0763(12) H16 1 0.6908(4) 0.5425(3) 0.0310(3) 0.084(2) C17 1 0.7584(4) 0.6555(3) 0.0877(3) 0.0751(12) H17 1 0.8337(4) 0.6611(3) 0.0720(3) 0.084(2) C18 1 0.7315(4) 0.7190(3) 0.1347(2) 0.0680(10) H18 1 0.7885(4) 0.7676(3) 0.1509(2) 0.084(2) C19 1 0.6199(3) 0.7101(3) 0.1575(2) 0.0570(9) H19 1 0.6013(3) 0.7541(3) 0.1879(2) 0.084(2) C20 1 0.3109(3) 0.5194(2) 0.1519(2) 0.0491(8) C21 1 0.1895(4) 0.5215(3) 0.1042(2) 0.0668(10) H21 1 0.1519(4) 0.5786(3) 0.0823(2) 0.084(2) C22 1 0.1224(4) 0.4379(3) 0.0885(3) 0.0869(14) H22 1 0.0401(4) 0.4397(3) 0.0558(3) 0.084(2) C23 1 0.1754(4) 0.3534(3) 0.1201(3) 0.0792(12) H23 1 0.1298(4) 0.2981(3) 0.1087(3) 0.084(2) C24 1 0.2965(4) 0.3507(3) 0.1690(3) 0.0738(11) H24 1 0.3330(4) 0.2934(3) 0.1917(3) 0.084(2) C25 1 0.3638(4) 0.4334(3) 0.1843(2) 0.0628(9) H25 1 0.4462(4) 0.4312(3) 0.2170(2) 0.084(2) C26 1 0.2617(3) 0.9016(2) 0.0568(2) 0.0516(8) C27 1 0.3805(3) 0.9391(3) 0.0862(2) 0.0611(9) H27 1 0.4453(3) 0.8994(3) 0.1143(2) 0.084(2) C28 1 0.4051(4) 1.0342(3) 0.0749(3) 0.0739(12) H28 1 0.4860(4) 1.0581(3) 0.0948(3) 0.084(2) C29 1 0.3103(4) 1.0939(3) 0.0344(3) 0.0792(12) H29 1 0.3264(4) 1.1583(3) 0.0277(3) 0.084(2) C30 1 0.1919(4) 1.0580(3) 0.0039(3) 0.0839(13) H30 1 0.1275(4) 1.0981(3) -0.0241(3) 0.084(2) C31 1 0.1679(4) 0.9625(3) 0.0146(3) 0.0690(11) H31 1 0.0873(4) 0.9387(3) -0.0068(3) 0.084(2) C32 1 0.2765(3) 0.7373(2) -0.0168(2) 0.0513(8) C33 1 0.1928(4) 0.6829(3) -0.0702(2) 0.0693(10) H33 1 0.1145(4) 0.6665(3) -0.0606(2) 0.084(2) C34 1 0.2235(5) 0.6528(3) -0.1374(3) 0.0817(13) H34 1 0.1665(5) 0.6160(3) -0.1724(3) 0.084(2) C35 1 0.3376(5) 0.6771(3) -0.1524(3) 0.0766(12) H35 1 0.3586(5) 0.6562(3) -0.1973(3) 0.084(2) C36 1 0.4214(4) 0.7319(3) -0.1018(3) 0.0735(11) H36 1 0.4986(4) 0.7490(3) -0.1129(3) 0.084(2) C37 1 0.3911(3) 0.7617(3) -0.0340(2) 0.0619(9) H37 1 0.4485(3) 0.7987(3) 0.0004(2) 0.084(2) C38 1 0.8387(3) 0.7437(2) 0.5212(2) 0.0441(7) C39 1 0.9432(3) 0.7443(2) 0.4877(2) 0.0465(7) C40 1 1.0583(3) 0.7220(2) 0.5442(2) 0.0583(9) H40 1 1.1284(3) 0.7215(2) 0.5232(2) 0.084(2) C41 1 1.0719(3) 0.7007(3) 0.6292(3) 0.0659(10) H41 1 1.1501(3) 0.6860(3) 0.6648(3) 0.084(2) C42 1 0.9707(4) 0.7011(3) 0.6618(2) 0.0661(10) H42 1 0.9799(4) 0.6871(3) 0.7197(2) 0.084(2) C43 1 0.8544(3) 0.7226(2) 0.6084(2) 0.0552(8) H43 1 0.7857(3) 0.7231(2) 0.6308(2) 0.084(2) C44 1 0.5842(3) 0.7792(2) 0.5247(2) 0.0453(7) C45 1 0.5398(3) 0.8649(3) 0.5317(2) 0.0601(9) H45 1 0.5644(3) 0.9194(3) 0.5017(2) 0.084(2) C46 1 0.4603(4) 0.8705(3) 0.5823(3) 0.0764(12) H46 1 0.4329(4) 0.9285(3) 0.5870(3) 0.084(2) C47 1 0.4216(4) 0.7908(3) 0.6254(3) 0.0730(11) H47 1 0.3683(4) 0.7945(3) 0.6599(3) 0.084(2) C48 1 0.4615(3) 0.7059(3) 0.6178(2) 0.0613(9) H48 1 0.4330(3) 0.6521(3) 0.6466(2) 0.084(2) C49 1 0.5435(3) 0.6968(2) 0.5686(2) 0.0487(8) C50 1 0.7141(3) 0.8953(2) 0.4052(2) 0.0492(8) C51 1 0.7871(3) 0.9648(2) 0.4486(3) 0.0568(9) C52 1 0.8204(4) 1.0454(3) 0.4002(3) 0.0734(12) H52 1 0.8703(4) 1.0918(3) 0.4277(3) 0.084(2) C53 1 0.7825(4) 1.0583(3) 0.3143(4) 0.0797(13) H53 1 0.8087(4) 1.1122(3) 0.2843(4) 0.084(2) C54 1 0.7060(4) 0.9927(3) 0.2717(3) 0.0733(11) H54 1 0.6772(4) 1.0024(3) 0.2132(3) 0.084(2) C55 1 0.6726(3) 0.9117(3) 0.3179(2) 0.0590(9) H55 1 0.6207(3) 0.8668(3) 0.2895(2) 0.084(2) C56 1 0.9394(3) 0.7715(3) 0.3957(2) 0.0598(9) H56A 1 0.9508(24) 0.8382(3) 0.3844(4) 0.084(2) H56B 1 0.8598(9) 0.7521(16) 0.3617(2) 0.084(2) H56C 1 1.0051(15) 0.7413(14) 0.3825(4) 0.084(2) C57 1 0.5803(4) 0.5997(2) 0.5647(2) 0.0643(10) H57A 1 0.6697(4) 0.5984(5) 0.5751(16) 0.084(2) H57B 1 0.5416(20) 0.5822(7) 0.5098(6) 0.084(2) H57C 1 0.5531(22) 0.5565(4) 0.6068(11) 0.084(2) C58 1 0.8314(4) 0.9598(3) 0.5425(3) 0.0778(12) H58A 1 0.8185(22) 1.0186(7) 0.5591(3) 0.084(2) H58B 1 0.9190(7) 0.9468(17) 0.5602(3) 0.084(2) H58C 1 0.7853(17) 0.9108(12) 0.5684(3) 0.084(2) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Rh 0.0384(2) 0.00282(10) 0.00791(10) 0.0447(2) -0.00194(10) 0.0380(2) P1 0.0386(4) 0.0049(3) 0.0111(3) 0.0512(5) 0.0001(3) 0.0429(4) P2 0.0412(4) -0.0006(3) 0.0089(3) 0.0487(5) -0.0030(3) 0.0384(4) P3 0.0390(4) 0.0002(4) 0.0080(4) 0.0592(5) 0.0045(4) 0.0448(5) P4 0.0380(4) 0.0042(3) 0.0091(3) 0.0434(4) -0.0037(3) 0.0429(4) O1 0.0419(12) 0.0066(10) 0.0057(10) 0.0583(13) -0.0106(10) 0.0500(13) O2 0.0491(12) -0.0014(9) 0.0067(9) 0.0478(12) -0.0023(9) 0.0379(11) O3 0.0399(13) -0.0005(11) 0.0099(11) 0.082(2) 0.0065(13) 0.066(2) C01 0.044(2) 0.005(2) 0.0091(15) 0.052(2) 0.0004(15) 0.049(2) O01 0.076(2) 0.029(2) 0.027(2) 0.074(2) 0.0047(15) 0.090(2) C1 0.044(2) 0.0020(14) 0.0140(14) 0.055(2) 0.0000(14) 0.038(2) C2 0.052(2) 0.012(2) 0.017(2) 0.062(2) 0.001(2) 0.046(2) C3 0.065(2) 0.010(2) 0.016(2) 0.065(2) -0.008(2) 0.073(3) C4 0.113(4) 0.019(3) 0.024(3) 0.060(3) -0.014(2) 0.099(4) C5 0.118(4) 0.053(3) 0.030(3) 0.086(3) -0.001(3) 0.088(3) C6 0.071(3) 0.040(3) 0.020(2) 0.104(4) 0.002(3) 0.079(3) C7 0.056(2) 0.017(2) 0.020(2) 0.075(3) 0.003(2) 0.071(2) C8 0.048(2) 0.0091(15) 0.021(2) 0.052(2) 0.0029(15) 0.053(2) C9 0.064(2) 0.019(2) 0.023(2) 0.066(2) 0.007(2) 0.056(2) C10 0.097(3) 0.023(2) 0.045(3) 0.064(2) 0.014(2) 0.075(3) C11 0.103(4) 0.009(2) 0.071(3) 0.058(2) 0.011(2) 0.104(4) C12 0.070(3) -0.014(2) 0.047(3) 0.071(3) -0.019(3) 0.114(4) C13 0.055(2) -0.005(2) 0.027(2) 0.071(2) -0.008(2) 0.072(2) C14 0.048(2) 0.0066(15) 0.0099(14) 0.054(2) 0.0011(14) 0.037(2) C15 0.060(2) 0.000(2) 0.024(2) 0.068(2) -0.011(2) 0.064(2) C16 0.079(3) 0.011(2) 0.039(2) 0.082(3) -0.011(2) 0.080(3) C17 0.057(2) 0.007(2) 0.030(2) 0.097(3) 0.007(2) 0.074(3) C18 0.054(2) -0.013(2) 0.018(2) 0.087(3) -0.002(2) 0.060(2) C19 0.057(2) -0.008(2) 0.015(2) 0.063(2) -0.006(2) 0.050(2) C20 0.048(2) -0.0060(15) 0.0129(15) 0.056(2) -0.0059(15) 0.043(2) C21 0.057(2) -0.012(2) 0.006(2) 0.065(2) 0.007(2) 0.066(2) C22 0.058(2) -0.024(2) -0.002(2) 0.086(3) 0.008(3) 0.094(3) C23 0.077(3) -0.027(2) 0.021(2) 0.068(3) -0.011(2) 0.088(3) C24 0.082(3) -0.004(2) 0.019(2) 0.055(2) -0.008(2) 0.082(3) C25 0.062(2) 0.000(2) 0.010(2) 0.060(2) -0.010(2) 0.064(2) C26 0.048(2) 0.005(2) 0.0117(15) 0.060(2) 0.007(2) 0.044(2) C27 0.052(2) 0.009(2) 0.008(2) 0.063(2) 0.007(2) 0.061(2) C28 0.064(2) -0.007(2) 0.003(2) 0.063(2) 0.010(2) 0.079(3) C29 0.079(3) 0.003(2) 0.016(2) 0.056(2) 0.013(2) 0.092(3) C30 0.071(3) 0.017(2) 0.011(2) 0.072(3) 0.026(2) 0.093(3) C31 0.050(2) 0.005(2) 0.009(2) 0.069(3) 0.015(2) 0.076(3) C32 0.047(2) -0.001(2) 0.0052(14) 0.059(2) 0.0033(15) 0.040(2) C33 0.063(2) -0.011(2) 0.006(2) 0.082(3) -0.005(2) 0.054(2) C34 0.093(3) -0.006(2) -0.003(2) 0.085(3) -0.015(2) 0.055(2) C35 0.095(3) 0.014(2) 0.015(2) 0.084(3) -0.011(2) 0.050(2) C36 0.068(3) 0.003(2) 0.023(2) 0.097(3) -0.007(2) 0.057(2) C37 0.055(2) -0.005(2) 0.012(2) 0.078(3) -0.005(2) 0.049(2) C38 0.039(2) 0.0070(13) 0.0052(14) 0.045(2) -0.0105(14) 0.047(2) C39 0.044(2) 0.0006(13) 0.0112(15) 0.041(2) -0.0105(14) 0.055(2) C40 0.041(2) 0.003(2) 0.012(2) 0.058(2) -0.013(2) 0.076(3) C41 0.044(2) 0.010(2) -0.003(2) 0.072(2) -0.007(2) 0.071(3) C42 0.060(2) 0.010(2) -0.003(2) 0.079(3) -0.009(2) 0.051(2) C43 0.052(2) 0.009(2) 0.008(2) 0.066(2) -0.010(2) 0.046(2) C44 0.039(2) 0.0057(13) 0.0080(14) 0.048(2) -0.0038(14) 0.046(2) C45 0.051(2) 0.013(2) 0.030(2) 0.055(2) 0.003(2) 0.080(3) C46 0.070(3) 0.023(2) 0.049(3) 0.063(2) 0.000(2) 0.110(3) C47 0.066(3) 0.025(2) 0.042(2) 0.081(3) 0.008(2) 0.083(3) C48 0.056(2) 0.005(2) 0.021(2) 0.067(2) 0.005(2) 0.061(2) C49 0.049(2) 0.0050(15) 0.0122(15) 0.054(2) -0.0017(14) 0.043(2) C50 0.039(2) 0.0058(14) 0.020(2) 0.043(2) -0.002(2) 0.068(2) C51 0.039(2) 0.0024(15) 0.022(2) 0.049(2) -0.016(2) 0.087(3) C52 0.053(2) -0.002(2) 0.034(2) 0.052(2) -0.015(2) 0.121(4) C53 0.072(3) 0.005(2) 0.051(3) 0.052(2) 0.010(3) 0.123(4) C54 0.074(3) 0.010(2) 0.031(2) 0.064(2) 0.015(2) 0.082(3) C55 0.054(2) 0.004(2) 0.015(2) 0.055(2) 0.006(2) 0.064(2) C56 0.056(2) 0.006(2) 0.023(2) 0.065(2) -0.005(2) 0.063(2) C57 0.086(3) 0.004(2) 0.032(2) 0.051(2) -0.002(2) 0.062(2) C58 0.065(3) -0.009(2) 0.016(2) 0.075(3) -0.037(2) 0.097(3)