#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/7/7051277.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_7051277 _journal_name_full 'New Journal of Chemistry' _journal_year 2000 _chemical_formula_moiety 'C45 H36 I O2 P2 Rh' _chemical_formula_sum 'C45 H36 I O2 P2 Rh' _chemical_formula_weight 900.54 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall ' P 2c -2n' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' -x,-y,1/2+z 1/2+x,1/2-y,+z 1/2-x,1/2+y,1/2+z _cell_length_a 17.887(5) _cell_length_b 18.538(5) _cell_length_c 11.515(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3818(3) _cell_formula_units_Z 4 _cell_measurement_temperature 294 _exptl_crystal_density_diffrn 1.57 _diffrn_ambient_temperature 294 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_calc_attached_atom _atom_site_type_symbol RH 0.23957(1) 0.95994(1) 0.7232 0.02737(7) Uani ? ? Rh I 0.36884(1) 0.90898(1) 0.82829(3) 0.04346(9) Uani ? ? I P1 0.29142(4) 1.07488(4) 0.71033(7) 0.0310(3) Uani ? ? P C1 0.3347(2) 1.0651(2) 0.5751(3) 0.038(1) Uani ? ? C C2 0.3217(2) 1.0023(2) 0.5167(3) 0.033(1) Uani ? ? C O1 0.2834(1) 0.9485(1) 0.5596(2) 0.033(1) Uani ? ? O C3 0.3596(2) 1.1035(1) 0.8176(3) 0.036(1) Uani ? ? C C4 0.3405(2) 1.1173(2) 0.9315(3) 0.046(2) Uani ? ? C C5 0.3941(3) 1.1375(2) 1.0116(3) 0.053(2) Uani ? ? C C6 0.4677(2) 1.1427(2) 0.9783(4) 0.057(2) Uani ? ? C C7 0.4874(2) 1.1287(2) 0.8666(4) 0.056(2) Uani ? ? C C8 0.4347(2) 1.1097(2) 0.7853(4) 0.046(2) Uani ? ? C C9 0.2265(2) 1.1509(2) 0.6988(3) 0.036(1) Uani ? ? C C10 0.2206(2) 1.1875(2) 0.5945(4) 0.054(2) Uani ? ? C C11 0.1711(3) 1.2456(2) 0.5844(4) 0.063(2) Uani ? ? C C12 0.1283(2) 1.2658(2) 0.6760(5) 0.056(2) Uani ? ? C C13 0.1326(2) 1.2286(2) 0.7798(5) 0.063(2) Uani ? ? C C14 0.1822(2) 1.1709(2) 0.7910(4) 0.051(2) Uani ? ? C C15 0.3459(2) 0.9931(2) 0.3945(3) 0.037(1) Uani ? ? C C16 0.3021(2) 0.9508(2) 0.3208(3) 0.047(2) Uani ? ? C C17 0.3212(3) 0.9453(2) 0.2042(3) 0.056(2) Uani ? ? C C18 0.3839(3) 0.9797(2) 0.1618(4) 0.060(2) Uani ? ? C C19 0.4272(2) 1.0203(2) 0.2336(4) 0.060(2) Uani ? ? C C20 0.4087(2) 1.0271(2) 0.3499(3) 0.045(2) Uani ? ? C C21 0.1397(2) 0.9995(2) 0.6565(3) 0.038(1) Uani ? ? C C22 0.0744(2) 1.0000(2) 0.7237(4) 0.053(2) Uani ? ? C C23 0.0074(2) 1.0255(2) 0.6755(5) 0.066(2) Uani ? ? C C24 0.0056(2) 1.0514(2) 0.5635(6) 0.073(3) Uani ? ? C C25 0.0690(3) 1.0515(2) 0.4996(5) 0.071(2) Uani ? ? C C26 0.1358(2) 1.0252(2) 0.5447(4) 0.052(2) Uani ? ? C C27 0.2058(2) 0.9742(2) 0.8742(3) 0.043(2) Uani ? ? C O2 0.1876(2) 0.9864(2) 0.9659(2) 0.062(2) Uani ? ? O P2 0.19129(4) 0.84014(4) 0.68840(7) 0.0282(3) Uani ? ? P C28 0.1431(2) 0.8336(1) 0.5492(3) 0.032(1) Uani ? ? C C29 0.1785(2) 0.8037(2) 0.4533(3) 0.042(2) Uani ? ? C C30 0.1440(2) 0.8014(2) 0.3456(3) 0.049(2) Uani ? ? C C31 0.0719(2) 0.8280(2) 0.3342(4) 0.052(2) Uani ? ? C C32 0.0361(2) 0.8579(2) 0.4265(3) 0.048(2) Uani ? ? C C33 0.0711(2) 0.8611(2) 0.5343(3) 0.039(1) Uani ? ? C C34 0.2597(2) 0.7663(2) 0.6801(3) 0.033(1) Uani ? ? C C35 0.3258(2) 0.7766(2) 0.6196(3) 0.040(1) Uani ? ? C C36 0.3758(2) 0.7194(2) 0.6066(4) 0.052(2) Uani ? ? C C37 0.3601(2) 0.6529(2) 0.6537(5) 0.063(2) Uani ? ? C C38 0.2953(2) 0.6430(2) 0.7157(5) 0.060(2) Uani ? ? C C39 0.2445(2) 0.6994(2) 0.7279(5) 0.047(2) Uani ? ? C C40 0.1278(2) 0.8081(2) 0.8005(3) 0.034(1) Uani ? ? C C41 0.1539(2) 0.8109(2) 0.9138(3) 0.044(2) Uani ? ? C C42 0.1122(3) 0.7830(3) 1.0046(4) 0.059(2) Uani ? ? C C43 0.0436(3) 0.7523(3) 0.9815(4) 0.074(2) Uani ? ? C C44 0.0171(2) 0.7496(3) 0.8700(5) 0.073(2) Uani ? ? C C45 0.0584(2) 0.7765(2) 0.7780(4) 0.054(2) Uani ? ? C H1 0.3659 1.1018 0.5437 0.0501 Uiso calc C1 H H2 0.2898 1.1129 0.9552 0.0598 Uiso calc C4 H H3 0.3801 1.1478 1.0895 0.0705 Uiso calc C5 H H4 0.5048 1.1560 1.0334 0.0757 Uiso calc C6 H H5 0.5385 1.1321 0.8443 0.0746 Uiso calc C7 H H6 0.4492 1.1009 0.7072 0.0599 Uiso calc C8 H H7 0.2501 1.1732 0.5298 0.0703 Uiso calc C10 H H8 0.1674 1.2710 0.5130 0.0829 Uiso calc C11 H H9 0.0953 1.3057 0.6689 0.0770 Uiso calc C12 H H10 0.1018 1.2422 0.8433 0.0824 Uiso calc C13 H H11 0.1854 1.1454 0.8624 0.0671 Uiso calc C14 H H12 0.2596 0.9260 0.3502 0.0630 Uiso calc C16 H H13 0.2908 0.9176 0.1533 0.0770 Uiso calc C17 H H14 0.3970 0.9750 0.0822 0.0838 Uiso calc C18 H H15 0.4702 1.0441 0.2039 0.0813 Uiso calc C19 H H16 0.4394 1.0553 0.3996 0.0606 Uiso calc C20 H H17 0.0755 0.9831 0.8016 0.0703 Uiso calc C22 H H18 -0.0371 1.0250 0.7205 0.0959 Uiso calc C23 H H19 -0.0398 1.0691 0.5314 0.1048 Uiso calc C24 H H20 0.0679 1.0697 0.4225 0.0939 Uiso calc C25 H H21 0.1794 1.0251 0.4975 0.0694 Uiso calc C26 H H22 0.2275 0.7845 0.4616 0.0543 Uiso calc C29 H H23 0.1694 0.7818 0.2804 0.0656 Uiso calc C30 H H24 0.0474 0.8252 0.2612 0.0701 Uiso calc C31 H H25 -0.0130 0.8767 0.4173 0.0622 Uiso calc C32 H H26 0.0457 0.8822 0.5983 0.0503 Uiso calc C33 H H27 0.3371 0.8224 0.5870 0.0519 Uiso calc C35 H H28 0.4211 0.7264 0.5650 0.0684 Uiso calc C36 H H29 0.3940 0.6140 0.6434 0.0854 Uiso calc C37 H H30 0.2850 0.5975 0.7503 0.0828 Uiso calc C38 H H31 0.1993 0.6920 0.7693 0.0619 Uiso calc C39 H H32 0.2012 0.8322 0.9293 0.0575 Uiso calc C41 H H33 0.1307 0.7850 1.0819 0.0800 Uiso calc C42 H H34 0.0146 0.7330 1.0432 0.0962 Uiso calc C43 H H35 -0.0306 0.7289 0.8555 0.0969 Uiso calc C44 H H36 0.0398 0.7736 0.7008 0.0704 Uiso calc C45 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 _atom_site_aniso_type_symbol RH 0.02841(7) 0.02566(7) 0.02812(7) -0.00089(7) 0.0007(1) -0.0015(1) Rh I 0.04240(8) 0.03733(8) 0.0519(1) 0.00215(8) -0.01514(9) -0.0010(1) I P1 0.0355(3) 0.0255(3) 0.0328(4) -0.0025(3) 0.0019(3) -0.0030(3) P C1 0.042(1) 0.035(1) 0.039(2) -0.007(1) 0.008(1) -0.003(1) C C2 0.033(1) 0.032(1) 0.035(1) 0.003(1) -0.000(1) 0.001(1) C O1 0.042(1) 0.0295(9) 0.0300(9) -0.0013(8) 0.0021(9) -0.0019(8) O C3 0.041(1) 0.023(1) 0.048(2) -0.003(1) -0.002(1) -0.005(1) C C4 0.049(2) 0.046(2) 0.042(2) 0.005(2) -0.004(2) -0.004(2) C C5 0.069(2) 0.050(2) 0.044(2) 0.004(2) -0.012(2) -0.014(2) C C6 0.058(2) 0.047(2) 0.070(2) -0.008(2) -0.023(2) -0.006(2) C C7 0.043(2) 0.055(2) 0.074(3) -0.013(2) -0.010(2) -0.001(2) C C8 0.040(2) 0.043(2) 0.055(2) -0.008(1) 0.004(2) -0.001(2) C C9 0.038(1) 0.029(1) 0.042(2) -0.002(1) -0.001(1) -0.000(1) C C10 0.063(2) 0.049(2) 0.051(2) 0.011(2) 0.001(2) 0.009(2) C C11 0.073(3) 0.049(2) 0.069(2) 0.008(2) -0.008(2) 0.021(2) C C12 0.050(2) 0.041(2) 0.087(3) 0.008(1) -0.010(2) -0.001(2) C C13 0.057(2) 0.060(2) 0.073(3) 0.020(2) 0.001(2) -0.007(2) C C14 0.057(2) 0.051(2) 0.047(2) 0.014(2) -0.002(2) -0.002(2) C C15 0.045(1) 0.034(1) 0.032(1) -0.000(1) 0.001(1) 0.000(1) C C16 0.065(2) 0.041(1) 0.039(2) -0.004(2) 0.000(2) -0.005(2) C C17 0.088(3) 0.051(2) 0.039(2) 0.002(2) -0.006(2) -0.007(2) C C18 0.097(3) 0.060(2) 0.037(2) 0.002(2) 0.013(2) -0.003(2) C C19 0.079(2) 0.069(2) 0.040(2) -0.007(2) 0.020(2) 0.006(2) C C20 0.054(2) 0.054(2) 0.033(2) -0.006(2) 0.007(1) -0.001(1) C C21 0.035(1) 0.028(1) 0.055(2) 0.001(1) -0.009(1) -0.007(1) C C22 0.039(1) 0.054(2) 0.069(2) 0.006(1) -0.003(2) -0.020(2) C C23 0.038(2) 0.066(2) 0.118(4) 0.013(2) -0.008(2) -0.041(2) C C24 0.050(2) 0.059(2) 0.132(4) 0.019(2) -0.041(2) -0.017(3) C C25 0.069(2) 0.055(2) 0.093(3) 0.001(2) -0.037(2) 0.012(2) C C26 0.045(2) 0.046(2) 0.069(2) -0.004(1) -0.016(2) 0.011(2) C C27 0.047(2) 0.044(2) 0.039(2) -0.005(1) 0.003(1) -0.006(1) C O2 0.078(2) 0.075(2) 0.041(1) -0.006(2) 0.018(1) -0.014(1) O P2 0.0294(3) 0.0270(3) 0.0284(3) -0.0012(3) 0.0002(3) -0.0011(3) P C28 0.038(1) 0.026(1) 0.035(1) -0.003(1) -0.004(1) -0.000(1) C C29 0.048(2) 0.041(2) 0.036(2) 0.004(1) -0.003(1) -0.001(1) C C30 0.065(2) 0.053(2) 0.033(2) 0.006(2) -0.004(2) -0.006(2) C C31 0.074(2) 0.049(2) 0.039(2) -0.004(2) -0.018(2) 0.003(2) C C32 0.044(2) 0.047(2) 0.053(2) 0.002(1) -0.017(2) -0.000(2) C C33 0.039(1) 0.036(1) 0.041(2) 0.001(1) -0.005(1) -0.004(1) C C34 0.034(1) 0.030(1) 0.035(1) 0.003(1) -0.003(1) -0.004(1) C C35 0.037(1) 0.037(1) 0.046(2) -0.000(1) 0.000(1) -0.003(1) C C36 0.040(2) 0.053(2) 0.065(2) 0.011(1) -0.000(2) -0.010(2) C C37 0.061(2) 0.045(2) 0.092(3) 0.024(2) -0.004(2) -0.004(2) C C38 0.072(2) 0.036(1) 0.083(3) 0.015(2) 0.002(3) 0.008(2) C C39 0.051(2) 0.036(1) 0.055(2) 0.003(1) 0.005(2) 0.003(2) C C40 0.035(1) 0.032(1) 0.035(1) -0.000(1) 0.006(1) 0.003(1) C C41 0.048(2) 0.047(2) 0.037(2) -0.001(1) 0.005(1) 0.002(1) C C42 0.076(2) 0.071(2) 0.038(2) 0.008(2) 0.015(2) 0.011(2) C C43 0.072(2) 0.083(3) 0.068(2) -0.007(2) 0.033(2) 0.025(2) C C44 0.055(2) 0.080(3) 0.089(3) -0.027(2) 0.017(2) 0.016(2) C C45 0.045(2) 0.059(2) 0.058(2) -0.019(1) -0.001(2) 0.010(2) C loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag RH I 2.7752(3) . . ? RH P1 2.3285(8) . . ? RH O1 2.052(2) . . ? RH C21 2.078(3) . . ? RH C27 1.859(4) . . ? RH P2 2.4164(8) . . ? P1 C1 1.749(4) . . ? P1 C3 1.815(4) . . ? P1 C9 1.832(3) . . ? C1 C2 1.364(5) . . ? C2 O1 1.308(4) . . ? C2 C15 1.482(5) . . ? C3 C4 1.380(6) . . ? C3 C8 1.398(5) . . ? C4 C5 1.382(6) . . ? C5 C6 1.375(7) . . ? C6 C7 1.359(7) . . ? C7 C8 1.375(6) . . ? C9 C10 1.383(5) . . ? C9 C14 1.376(5) . . ? C10 C11 1.398(6) . . ? C11 C12 1.357(7) . . ? C12 C13 1.382(8) . . ? C13 C14 1.396(6) . . ? C15 C16 1.396(5) . . ? C15 C20 1.387(5) . . ? C16 C17 1.389(6) . . ? C17 C18 1.381(7) . . ? C18 C19 1.359(7) . . ? C19 C20 1.385(6) . . ? C21 C22 1.401(6) . . ? C21 C26 1.375(6) . . ? C22 C23 1.404(6) . . ? C23 C24 1.376(9) . . ? C24 C25 1.352(9) . . ? C25 C26 1.390(6) . . ? C27 O2 1.128(5) . . ? P2 C28 1.824(3) . . ? P2 C34 1.839(3) . . ? P2 C40 1.819(3) . . ? C28 C29 1.389(5) . . ? C28 C33 1.396(5) . . ? C29 C30 1.385(5) . . ? C30 C31 1.386(6) . . ? C31 C32 1.359(6) . . ? C32 C33 1.392(5) . . ? C34 C35 1.386(5) . . ? C34 C39 1.383(5) . . ? C35 C36 1.395(5) . . ? C36 C37 1.374(7) . . ? C37 C38 1.376(7) . . ? C38 C39 1.392(5) . . ? C40 C41 1.386(5) . . ? C40 C45 1.397(5) . . ? C41 C42 1.385(6) . . ? C42 C43 1.378(8) . . ? C43 C44 1.371(8) . . ? C44 C45 1.385(6) . . ? _cod_database_code 7051277