#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4300690.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_4300690 _journal_name_full 'Inorganic Chemistry' _journal_year 2006 loop_ _publ_author_name 'Victor Barba' _chemical_name_common boracalix[3]arene_1b _chemical_melting_point >_370C _chemical_formula_sum 'C60 H48 B3 I6 N3 O6' _chemical_formula_weight 1700.84 _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M 'P -3' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' _cell_length_a 15.4284(11) _cell_length_b 15.4284(11) _cell_length_c 15.8947(16) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 3276.6(5) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2)K _exptl_crystal_density_diffrn 1.724 _diffrn_ambient_temperature 100(2)_K loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I1 I 0.89932(8) 0.06098(8) 0.13600(7) 0.0617(4) Uani 1 1 d . . . I2 I 0.51360(11) -0.18257(11) -0.04676(8) 0.0884(5) Uani 1 1 d . . . O1 O 0.7550(6) 0.1132(6) 0.2391(6) 0.043(2) Uani 1 1 d . . . N1 N 0.5987(8) 0.1005(8) 0.2929(6) 0.039(3) Uani 1 1 d . . . O2 O 0.6864(8) 0.0381(7) 0.3740(6) 0.057(3) Uani 1 1 d . . . C9 C 0.5052(8) 0.1919(8) 0.3108(7) 0.029(3) Uani 1 1 d . . . H9 H 0.5108 0.2038 0.2532 0.035 Uiso 1 1 calc R . . C8 C 0.5477(10) 0.1391(9) 0.3452(8) 0.040(3) Uani 1 1 d . . . C3 C 0.7488(11) 0.0180(11) 0.1207(9) 0.053(4) Uani 1 1 d . . . C6 C 0.5487(12) -0.0447(12) 0.1010(8) 0.054(4) Uani 1 1 d . . . H6 H 0.4817 -0.0640 0.0932 0.064 Uiso 1 1 calc R . . C1 C 0.5998(10) 0.0164(11) 0.1661(7) 0.042(3) Uani 1 1 d . . . C10 C 0.4552(9) 0.2272(9) 0.3587(7) 0.036(3) Uani 1 1 d . . . C4 C 0.6938(12) -0.0481(11) 0.0561(9) 0.057(4) Uani 1 1 d . . . H4 H 0.7242 -0.0717 0.0194 0.068 Uiso 1 1 calc R . . C2 C 0.7031(10) 0.0511(10) 0.1780(8) 0.041(3) Uani 1 1 d . . . B1 B 0.7100(12) 0.1192(11) 0.3193(10) 0.041(4) Uani 1 1 d . . . C5 C 0.5933(12) -0.0782(11) 0.0472(10) 0.059(4) Uani 1 1 d . . . C11 C 0.4449(12) 0.2022(12) 0.4427(9) 0.060(4) Uani 1 1 d . . . H11 H 0.4088 0.2220 0.4765 0.071 Uiso 1 1 calc R . . C12 C 0.4862(12) 0.1482(13) 0.4801(9) 0.064(5) Uani 1 1 d . . . H12 H 0.4787 0.1339 0.5374 0.077 Uiso 1 1 calc R . . C7 C 0.5547(10) 0.0526(9) 0.2268(8) 0.040(3) Uani 1 1 d . . . H7 H 0.4901 0.0400 0.2166 0.048 Uiso 1 1 calc R . . C13 C 0.5381(11) 0.1172(11) 0.4294(9) 0.051(4) Uani 1 1 d . . . H13 H 0.5664 0.0815 0.4523 0.061 Uiso 1 1 calc R . . C15 C 0.271(2) 0.896(4) 0.192(2) 0.17(2) Uani 1 1 d . . . H24 H 0.2568 0.9135 0.1399 0.205 Uiso 1 1 calc R . . C16 C 0.288(3) 0.821(3) 0.199(3) 0.17(2) Uani 1 1 d . . . H25 H 0.2765 0.7757 0.1558 0.208 Uiso 1 1 calc R . . C17 C 0.2729(18) 0.951(2) 0.264(3) 0.142(14) Uani 1 1 d . . . H26 H 0.2528 0.9989 0.2627 0.171 Uiso 1 1 calc R . . C18 C 0.3315(19) 0.868(3) 0.3382(19) 0.119(9) Uani 1 1 d . . . H27 H 0.3568 0.8588 0.3885 0.143 Uiso 1 1 calc R . . C19 C 0.305(2) 0.9308(19) 0.333(2) 0.121(10) Uani 1 1 d . . . H28 H 0.3086 0.9661 0.3818 0.145 Uiso 1 1 calc R . . C20 C 0.324(3) 0.816(2) 0.275(3) 0.148(11) Uani 1 1 d . . . H29 H 0.3454 0.7693 0.2817 0.178 Uiso 1 1 calc R . . C14 C 0.733(3) -0.005(3) 0.382(2) 0.26(3) Uani 1 1 d . . . H30A H 0.6877 -0.0758 0.3778 0.396 Uiso 1 1 calc R . . H30B H 0.7656 0.0108 0.4352 0.396 Uiso 1 1 calc R . . H30C H 0.7817 0.0156 0.3376 0.396 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I1 0.0519(7) 0.0584(7) 0.0826(8) 0.0002(6) 0.0097(6) 0.0334(6) I2 0.1061(11) 0.1035(11) 0.0720(8) -0.0442(7) -0.0280(7) 0.0647(9) O1 0.044(5) 0.041(5) 0.045(6) 0.002(5) 0.006(5) 0.022(5) N1 0.057(7) 0.039(6) 0.027(6) -0.003(5) 0.003(5) 0.028(6) O2 0.074(7) 0.049(6) 0.065(7) 0.018(5) 0.009(6) 0.043(6) C9 0.038(7) 0.034(7) 0.021(6) 0.006(5) -0.002(5) 0.022(6) C8 0.045(8) 0.040(8) 0.033(8) 0.002(6) 0.010(6) 0.020(7) C3 0.053(9) 0.047(9) 0.056(9) -0.001(8) 0.006(8) 0.023(8) C6 0.067(10) 0.083(11) 0.032(8) 0.000(8) -0.006(8) 0.054(10) C1 0.056(9) 0.068(10) 0.015(7) 0.005(6) 0.008(6) 0.041(8) C10 0.037(7) 0.050(8) 0.022(7) 0.003(6) 0.004(6) 0.023(7) C4 0.072(12) 0.057(10) 0.054(10) 0.000(8) 0.008(9) 0.042(9) C2 0.056(9) 0.034(8) 0.039(8) 0.011(7) 0.005(7) 0.026(7) B1 0.044(9) 0.040(9) 0.045(10) 0.013(8) 0.003(8) 0.027(8) C5 0.065(11) 0.053(10) 0.059(10) -0.005(8) 0.000(8) 0.030(9) C11 0.068(11) 0.072(11) 0.049(10) 0.005(8) 0.016(8) 0.042(9) C12 0.074(11) 0.090(12) 0.041(9) 0.026(9) 0.020(8) 0.050(10) C7 0.043(8) 0.040(8) 0.039(8) 0.002(7) 0.000(7) 0.023(7) C13 0.063(10) 0.062(10) 0.042(9) 0.009(7) 0.006(7) 0.041(9) C15 0.13(3) 0.15(3) 0.09(2) 0.04(2) -0.034(19) -0.04(3) C16 0.19(4) 0.10(2) 0.12(3) -0.04(2) 0.04(3) -0.02(2) C17 0.078(16) 0.11(2) 0.27(4) 0.03(3) -0.02(2) 0.071(16) C18 0.11(2) 0.16(3) 0.10(2) 0.01(2) -0.008(16) 0.08(2) C19 0.095(19) 0.072(17) 0.18(3) -0.009(17) 0.03(2) 0.030(14) C20 0.17(3) 0.12(2) 0.17(3) -0.01(3) 0.02(3) 0.08(2) C14 0.47(7) 0.30(5) 0.22(3) 0.22(3) 0.24(4) 0.34(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag I1 C3 2.086(15) . ? I2 C5 2.088(15) . ? O1 C2 1.318(15) . ? O1 B1 1.477(18) . ? N1 C7 1.268(15) . ? N1 C8 1.461(15) . ? N1 B1 1.647(18) . ? O2 C14 1.20(3) . ? O2 B1 1.413(17) . ? C9 C10 1.375(16) . ? C9 C8 1.387(17) . ? C8 C13 1.370(18) . ? C3 C4 1.40(2) . ? C3 C2 1.397(19) . ? C6 C5 1.35(2) . ? C6 C1 1.357(19) . ? C1 C2 1.416(19) . ? C1 C7 1.454(17) . ? C10 C11 1.377(18) . ? C10 B1 1.59(2) 3_665 ? C4 C5 1.38(2) . ? B1 C10 1.59(2) 2_655 ? C11 C12 1.41(2) . ? C12 C13 1.38(2) . ? C15 C16 1.33(5) . ? C15 C17 1.41(5) . ? C16 C20 1.35(5) . ? C17 C19 1.31(4) . ? C18 C19 1.23(3) . ? C18 C20 1.25(4) . ? _cod_database_code 4300690