########################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ########################################################################### # # This CIF contains data generated directly from one or more entries in # the Cambridge Structural Database and will include bibliographic, # chemical, crystal, experimental, refinement, and atomic coordinate data, # as available. # # Copyright 2008 The Cambridge Crystallographic Data Centre # # This CIF is provided on the understanding that it is used for bona fide # research purposes only. It may contain copyright material of the CCDC # or of third parties, and may not be copied or further disseminated in # any form, whether machine-readable or not, except for the purpose of # generating routine backup copies on your local computer system. # # For further information about the CCDC, data deposition and data # retrieval see . Bona fide researchers may freely # download Mercury and enCIFer from this site to visualise CIF-encoded # structures and to carry out CIF format checking respectively. # ########################################################################### data_CSD_CIF_PARWAG _audit_creation_date 1993-07-09 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD PARWAG _chemical_formula_sum 'C32 H24 F6 N4 P1 Rh1' _chemical_formula_moiety ; C32 H24 N4 Rh1 1+,F6 P1 1- ; _journal_coden_Cambridge 9 _journal_volume 31 _journal_year 1992 _journal_page_first 4766 _journal_name_full 'Inorg.Chem. ' loop_ _publ_author_name "G.Frei" "A.Zilian" "A.Raselli" "H.U.Gudel" "H.-B.Burgi" _chemical_name_systematic ; bis(2-Phenylpyridine-N,C)-(2,2'-bipyridine)-rhodium hexafluorophosphate ; _cell_volume 5697.427 _exptl_crystal_colour 'yellow' _exptl_crystal_density_diffrn 1.661 _diffrn_ambient_temperature 100 #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.0254 _refine_ls_wR_factor_gt 0.0254 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,z 3 x,1/2-y,1/2+z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 -1/2+x,-1/2-y,-z 7 -x,-1/2+y,-1/2-z 8 -1/2+x,y,-1/2-z _cell_length_a 10.821(1) _cell_length_b 15.798(1) _cell_length_c 33.328(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 F 0.64 N 0.68 P 1.05 Rh 1.45 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Rh1 Rh 0.23614(1) 0.75164(1) 0.13891(1) P1 P -0.22763(6) 0.85985(4) 0.05390(2) F1 F -0.3578(1) 0.8135(1) 0.0570(1) F2 F -0.1875(2) 0.7996(1) 0.0179(1) F3 F -0.2855(2) 0.9253(1) 0.0224(1) F4 F -0.0976(2) 0.9076(1) 0.0513(1) F5 F -0.2665(2) 0.9220(1) 0.0899(1) F6 F -0.1702(2) 0.7954(1) 0.0856(1) C1 C 0.3622(2) 0.8275(1) 0.1633(1) C2 C 0.3443(2) 0.9029(2) 0.1840(1) C3 C 0.4438(2) 0.9528(2) 0.1957(1) C4 C 0.5643(2) 0.9282(2) 0.1868(1) C5 C 0.5851(2) 0.8528(2) 0.1667(1) C6 C 0.4857(2) 0.8028(2) 0.1551(1) C7 C 0.4994(2) 0.7241(2) 0.1320(1) C8 C 0.6103(3) 0.6827(2) 0.1241(1) C9 C 0.6094(3) 0.6089(2) 0.1016(1) C10 C 0.4989(3) 0.5789(2) 0.0870(1) C11 C 0.3918(3) 0.6219(2) 0.0957(1) N1 N 0.3909(2) 0.6925(1) 0.1183(1) N2 N 0.2187(2) 0.8192(1) 0.0835(1) C12 C 0.2745(3) 0.8932(3) 0.0754(1) C13 C 0.2583(3) 0.9351(2) 0.0397(1) C14 C 0.1819(2) 0.8998(2) 0.0109(1) C15 C 0.1259(2) 0.8228(2) 0.0186(1) C16 C 0.1457(2) 0.7835(2) 0.0552(1) C17 C 0.0870(2) 0.7025(2) 0.0667(1) C18 C 0.0144(2) 0.6546(2) 0.0409(1) C19 C -0.0375(2) 0.5800(2) 0.0547(1) C20 C -0.0164(2) 0.5542(2) 0.0938(1) C21 C 0.0582(2) 0.6039(2) 0.1176(1) N3 N 0.1095(2) 0.6763(1) 0.1047(1) N4 N 0.0904(2) 0.8078(1) 0.1673(1) C22 C 0.0186(2) 0.8687(2) 0.1514(1) C23 C -0.0798(2) 0.9034(2) 0.1720(1) C24 C -0.1062(3) 0.8744(2) 0.2100(1) C25 C -0.0340(2) 0.8107(2) 0.2265(1) C26 C 0.0653(2) 0.7782(2) 0.2047(1) C27 C 0.1497(2) 0.7114(2) 0.2184(1) C28 C 0.1429(2) 0.6746(2) 0.2564(1) C29 C 0.2267(3) 0.6119(2) 0.2671(1) C30 C 0.3152(3) 0.5859(2) 0.2395(1) C31 C 0.3218(2) 0.6223(2) 0.2018(1) C32 C 0.2407(2) 0.6867(2) 0.1902(1) H1 H 0.259(2) 0.923(2) 0.1900(8) H2 H 0.428(3) 1.005(2) 0.2078(9) H3 H 0.631(3) 0.959(2) 0.1950(9) H4 H 0.666(3) 0.835(2) 0.1623(8) H5 H 0.683(3) 0.701(2) 0.1356(9) H6 H 0.678(3) 0.579(2) 0.0966(9) H7 H 0.494(3) 0.530(2) 0.0719(9) H8 H 0.317(3) 0.602(2) 0.0860(8) H9 H 0.322(2) 0.917(2) 0.0961(8) H10 H 0.297(3) 0.987(2) 0.036(1) H11 H 0.169(3) 0.927(2) -0.0134(9) H12 H 0.078(3) 0.799(2) -0.0005(9) H13 H 0.004(3) 0.673(2) 0.0149(9) H14 H -0.085(3) 0.545(2) 0.0371(9) H15 H -0.046(3) 0.505(2) 0.1056(9) H16 H 0.078(2) 0.591(2) 0.1431(8) H17 H 0.038(2) 0.884(2) 0.1255(9) H18 H -0.123(3) 0.944(2) 0.1588(9) H19 H -0.179(3) 0.895(2) 0.2265(9) H20 H -0.052(3) 0.788(2) 0.2524(9) H21 H 0.081(3) 0.693(2) 0.2771(8) H22 H 0.221(3) 0.590(2) 0.2921(9) H23 H 0.363(3) 0.546(2) 0.2464(9) H24 H 0.385(2) 0.603(2) 0.1840(8) #END