#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/4/4060350.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_4060350 _journal_name_full 'Organometallics' _journal_year 2005 _publ_section_title ; Transmetalation of Aryl Units from Gold(I) to Cobalt(III), A Clean Route to the Synthesis of Anion Cobaltoreceptors ; loop_ _publ_author_name 'Mike Robitzer' 'Imenne Bouamaied' 'Claude Sirlin' 'Preston A. Chase' 'Gerard van Koten' 'Michel Pfeffer' _chemical_formula_moiety 'C21 H33 Cl Co F6 N2 P' _chemical_formula_sum 'C21 H33 Cl Co F6 N2 P' _chemical_formula_weight 552.86 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z -x,-y,-z 1/2+x,+y,1/2-z +x,1/2-y,1/2+z 1/2-x,1/2+y,+z _cell_length_a 14.2005(3) _cell_length_b 20.7594(5) _cell_length_c 16.4489(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4849.0(4) _cell_formula_units_Z 8 _cell_measurement_temperature 173 _exptl_crystal_density_diffrn 1.51 _diffrn_ambient_temperature 173 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 CO 0.88275(8) 0.26500(6) 0.99842(8) 0.0317(5) Uani ? ? Co CL 1.0290(1) 0.20884(8) 0.9695(1) 0.0205(8) Uani ? ? Cl N1 0.9075(5) 0.3466(4) 0.9266(5) 0.037(4) Uani ? ? N C1 0.9417(8) 0.4047(5) 0.9718(6) 0.047(6) Uani ? ? C C2 1.0385(9) 0.3977(6) 1.0078(8) 0.064(7) Uani ? ? C C3 0.9726(7) 0.3320(4) 0.8564(6) 0.038(5) Uani ? ? C C4 0.9810(8) 0.3854(5) 0.7910(6) 0.051(6) Uani ? ? C C5 0.8021(5) 0.2419(4) 0.9056(5) 0.028(4) Uani ? ? C C6 0.7714(6) 0.2975(5) 0.8638(6) 0.037(5) Uani ? ? C C7 0.8107(7) 0.3598(5) 0.8956(6) 0.044(5) Uani ? ? C C8 0.7115(7) 0.2952(5) 0.7975(6) 0.042(5) Uani ? ? C C9 0.6781(6) 0.2356(5) 0.7715(6) 0.042(5) Uani ? ? C C10 0.7066(7) 0.1797(5) 0.8100(6) 0.040(5) Uani ? ? C C11 0.7698(6) 0.1815(4) 0.8769(5) 0.033(4) Uani ? ? C C12 0.8012(6) 0.1184(4) 0.9128(5) 0.032(4) Uani ? ? C N2 0.9002(5) 0.1006(3) 0.8867(4) 0.030(4) Uani ? ? N C13 0.9331(7) 0.0391(4) 0.9279(5) 0.035(5) Uani ? ? C C14 0.8878(8) -0.0216(5) 0.8943(7) 0.049(6) Uani ? ? C C15 0.9105(7) 0.1006(5) 0.7950(5) 0.036(5) Uani ? ? C C16 1.0103(7) 0.0847(5) 0.7697(6) 0.047(6) Uani ? ? C C17 0.8627(8) 0.2037(5) 1.0977(6) 0.051(6) Uani ? ? C C18 0.9196(8) 0.2591(6) 1.1247(6) 0.055(6) Uani ? ? C C19 0.8691(9) 0.3156(5) 1.1118(6) 0.048(6) Uani ? ? C C20 0.7809(8) 0.2978(5) 1.0769(6) 0.046(6) Uani ? ? C C21 0.7769(7) 0.2302(5) 1.0720(5) 0.044(5) Uani ? ? C P 0.7528(2) 0.0112(1) 1.1371(1) 0.033(1) Uani ? ? P F1 0.8598(4) 0.0355(3) 1.1280(4) 0.050(3) Uani ? ? F F2 0.6457(4) -0.0128(3) 1.1457(4) 0.057(3) Uani ? ? F F3 0.7661(5) 0.0098(5) 1.2326(4) 0.081(5) Uani ? ? F F4 0.7396(5) 0.0136(4) 1.0413(3) 0.067(4) Uani ? ? F F5 0.7853(5) -0.0608(3) 1.1314(6) 0.077(5) Uani ? ? F F6 0.7196(5) 0.0841(3) 1.1412(6) 0.080(5) Uani ? ? F H1 0.8987 0.4134 1.0147 0.0638 Uiso calc C1 H H2 0.9425 0.4401 0.9352 0.0638 Uiso calc C1 H H3 1.0551 0.4362 1.0353 0.0843 Uiso calc C2 H H4 1.0388 0.3628 1.0451 0.0843 Uiso calc C2 H H5 1.0826 0.3895 0.9656 0.0843 Uiso calc C2 H H6 0.9504 0.2940 0.8305 0.0499 Uiso calc C3 H H7 1.0337 0.3244 0.8780 0.0499 Uiso calc C3 H H8 1.0233 0.3717 0.7497 0.0667 Uiso calc C4 H H9 0.9209 0.3933 0.7679 0.0667 Uiso calc C4 H H10 1.0041 0.4237 0.8154 0.0667 Uiso calc C4 H H11 0.8133 0.3908 0.8532 0.0581 Uiso calc C7 H H12 0.7722 0.3756 0.9385 0.0581 Uiso calc C7 H H13 0.6935 0.3336 0.7703 0.0574 Uiso calc C8 H H14 0.6355 0.2333 0.7271 0.0587 Uiso calc C9 H H15 0.6835 0.1394 0.7914 0.0533 Uiso calc C10 H H16 0.7592 0.0855 0.8956 0.0414 Uiso calc C12 H H17 0.7995 0.1216 0.9704 0.0414 Uiso calc C12 H H18 0.9186 0.0420 0.9842 0.0466 Uiso calc C13 H H19 0.9994 0.0357 0.9212 0.0466 Uiso calc C13 H H20 0.9114 -0.0581 0.9226 0.0663 Uiso calc C14 H H21 0.8215 -0.0193 0.9011 0.0663 Uiso calc C14 H H22 0.9022 -0.0255 0.8381 0.0663 Uiso calc C14 H H23 0.8945 0.1420 0.7748 0.0488 Uiso calc C15 H H24 0.8690 0.0694 0.7727 0.0488 Uiso calc C15 H H25 1.0146 0.0850 0.7121 0.0639 Uiso calc C16 H H26 1.0522 0.1159 0.7916 0.0639 Uiso calc C16 H H27 1.0268 0.0432 0.7895 0.0639 Uiso calc C16 H H28 0.8803 0.1595 1.0977 0.0674 Uiso calc C17 H H29 0.9811 0.2567 1.1474 0.0767 Uiso calc C18 H H30 0.8895 0.3581 1.1239 0.0713 Uiso calc C19 H H31 0.7330 0.3267 1.0598 0.0621 Uiso calc C20 H H32 0.7239 0.2061 1.0540 0.0583 Uiso calc C21 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 CO 0.0352(5) 0.0316(5) 0.0285(5) -0.0025(6) -0.0008(6) 0.0011(6) Co CL 0.0239(8) 0.0067(7) 0.054(1) -0.0039(7) 0.0215(9) -0.0079(9) Cl N1 0.037(4) 0.034(4) 0.041(4) 0.002(3) 0.003(4) 0.003(4) N C1 0.065(6) 0.034(5) 0.048(5) -0.014(5) 0.012(5) -0.005(5) C C2 0.072(7) 0.055(6) 0.067(7) -0.023(6) 0.004(7) -0.009(6) C C3 0.042(5) 0.037(5) 0.037(5) -0.002(4) 0.004(5) 0.000(4) C C4 0.060(6) 0.054(6) 0.040(5) -0.009(5) 0.005(5) 0.013(5) C C5 0.020(4) 0.037(4) 0.030(4) 0.005(4) 0.002(3) -0.002(4) C C6 0.030(4) 0.042(5) 0.041(5) 0.002(4) 0.010(4) 0.005(5) C C7 0.042(5) 0.040(5) 0.052(6) 0.008(5) 0.005(5) 0.009(5) C C8 0.033(5) 0.063(6) 0.036(5) 0.012(5) 0.002(4) 0.010(5) C C9 0.032(5) 0.069(6) 0.035(5) 0.008(5) -0.005(4) 0.005(5) C C10 0.033(5) 0.050(5) 0.039(5) -0.006(5) -0.001(4) -0.008(5) C C11 0.029(4) 0.033(4) 0.036(5) 0.001(4) 0.000(4) 0.001(4) C C12 0.032(4) 0.031(4) 0.033(5) -0.002(4) 0.003(4) -0.003(4) C N2 0.031(4) 0.036(4) 0.024(3) 0.001(3) 0.001(3) 0.001(3) N C13 0.044(5) 0.030(4) 0.033(5) 0.003(4) -0.003(4) 0.006(4) C C14 0.061(6) 0.031(5) 0.061(6) -0.002(5) -0.001(6) 0.001(5) C C15 0.044(5) 0.045(5) 0.023(4) 0.006(4) 0.000(4) -0.001(4) C C16 0.039(5) 0.073(7) 0.036(5) 0.004(5) 0.005(5) 0.005(5) C C17 0.067(7) 0.049(6) 0.040(5) -0.014(5) -0.001(5) 0.015(5) C C18 0.067(6) 0.078(7) 0.032(5) -0.019(6) -0.012(5) 0.009(6) C C19 0.095(8) 0.040(5) 0.030(5) -0.016(6) 0.009(6) -0.006(4) C C20 0.065(6) 0.041(5) 0.037(5) -0.002(5) 0.019(5) -0.003(5) C C21 0.049(5) 0.055(6) 0.031(4) -0.009(5) 0.017(4) -0.002(5) C P 0.035(1) 0.035(1) 0.030(1) -0.003(1) 0.004(1) 0.002(1) P F1 0.038(3) 0.055(3) 0.062(4) -0.006(3) 0.006(3) 0.004(3) F F2 0.043(3) 0.079(4) 0.054(3) -0.022(3) 0.003(3) 0.011(3) F F3 0.089(5) 0.193(7) 0.031(3) -0.066(5) 0.000(3) 0.004(4) F F4 0.065(4) 0.135(6) 0.035(3) -0.018(4) 0.001(3) 0.009(4) F F5 0.076(4) 0.038(3) 0.156(7) -0.001(3) -0.035(5) -0.004(4) F F6 0.061(4) 0.046(4) 0.179(8) 0.007(3) 0.004(5) -0.023(5) F 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 CO CL 2.429(2) . . ? CO N1 2.094(8) . . ? CO C5 1.968(9) . . ? CO C17 2.09(1) . . ? CO C18 2.15(1) . . ? CO C19 2.15(1) . . ? CO C20 2.05(1) . . ? CO C21 2.061(9) . . ? N1 C1 1.50(1) . . ? N1 C3 1.51(1) . . ? N1 C7 1.49(1) . . ? C1 C2 1.50(2) . . ? C3 C4 1.55(1) . . ? C5 C6 1.41(1) . . ? C5 C11 1.42(1) . . ? C6 C7 1.50(1) . . ? C6 C8 1.38(1) . . ? C8 C9 1.39(1) . . ? C9 C10 1.38(1) . . ? C10 C11 1.42(1) . . ? C11 C12 1.51(1) . . ? C12 N2 1.52(1) . . ? N2 C13 1.52(1) . . ? N2 C15 1.51(1) . . ? C13 C14 1.52(1) . . ? C15 C16 1.51(1) . . ? C17 C18 1.48(2) . . ? C17 C21 1.40(2) . . ? C18 C19 1.39(2) . . ? C19 C20 1.43(2) . . ? C20 C21 1.41(1) . . ? P F1 1.608(6) . . ? P F2 1.607(6) . . ? P F3 1.582(6) . . ? P F4 1.588(6) . . ? P F5 1.567(7) . . ? P F6 1.586(7) . . ?