#------------------------------------------------------------------------------ #$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300650.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_4300650 _journal_name_full 'Inorganic Chemistry' _journal_year 2006 _chemical_formula_sum 'C19 H13 Al F10 N2' _chemical_formula_weight 486.29 _symmetry_cell_setting monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.4204(5) _cell_length_b 24.4924(10) _cell_length_c 8.5734(5) _cell_angle_alpha 90.00 _cell_angle_beta 95.304(4) _cell_angle_gamma 90.00 _cell_volume 1969.66(17) _cell_formula_units_Z 4 _cell_measurement_temperature 133(2) _exptl_crystal_density_diffrn 1.640 _diffrn_ambient_temperature 133(2) 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 Al1 Al 0.44857(5) 0.59845(2) 0.12550(6) 0.03129(15) Uani 1 1 d . . . N1 N 0.43829(15) 0.65591(6) 0.27658(16) 0.0308(3) Uani 1 1 d . . . N2 N 0.25619(15) 0.60901(6) 0.03515(16) 0.0303(3) Uani 1 1 d . . . C1 C 0.32442(19) 0.68662(7) 0.29979(19) 0.0304(4) Uani 1 1 d . . . C2 C 0.19416(19) 0.68005(7) 0.20990(19) 0.0317(4) Uani 1 1 d . . . H2A H 0.1181 0.7024 0.2381 0.038 Uiso 1 1 calc R . . C3 C 0.16195(18) 0.64476(7) 0.08373(19) 0.0308(4) Uani 1 1 d . . . C4 C 0.3360(2) 0.72983(8) 0.4242(2) 0.0375(4) Uani 1 1 d . . . H4A H 0.3764 0.7139 0.5234 0.056 Uiso 1 1 calc R . . H4B H 0.2411 0.7446 0.4372 0.056 Uiso 1 1 calc R . . H4C H 0.3981 0.7593 0.3934 0.056 Uiso 1 1 calc R . . C5 C 0.01628(19) 0.64838(8) -0.0034(2) 0.0372(4) Uani 1 1 d . . . H5A H -0.0248 0.6117 -0.0159 0.056 Uiso 1 1 calc R . . H5B H 0.0239 0.6646 -0.1068 0.056 Uiso 1 1 calc R . . H5C H -0.0453 0.6712 0.0558 0.056 Uiso 1 1 calc R . . C6 C 0.5844(2) 0.61997(9) -0.0233(2) 0.0428(5) Uani 1 1 d . . . H6A H 0.5659 0.6578 -0.0564 0.064 Uiso 1 1 calc R . . H6B H 0.5735 0.5959 -0.1149 0.064 Uiso 1 1 calc R . . H6C H 0.6818 0.6170 0.0272 0.064 Uiso 1 1 calc R . . C7 C 0.4721(2) 0.52783(8) 0.2299(2) 0.0418(4) Uani 1 1 d . . . H7A H 0.3835 0.5179 0.2743 0.063 Uiso 1 1 calc R . . H7B H 0.5498 0.5301 0.3139 0.063 Uiso 1 1 calc R . . H7C H 0.4949 0.5000 0.1538 0.063 Uiso 1 1 calc R . . C11 C 0.57216(18) 0.66741(7) 0.36156(19) 0.0312(4) Uani 1 1 d . . . C12 C 0.66496(19) 0.70531(7) 0.3055(2) 0.0336(4) Uani 1 1 d . . . C13 C 0.8024(2) 0.71147(7) 0.3712(2) 0.0366(4) Uani 1 1 d . . . C14 C 0.85177(19) 0.67992(8) 0.4977(2) 0.0382(4) Uani 1 1 d . . . C15 C 0.7621(2) 0.64281(8) 0.5586(2) 0.0371(4) Uani 1 1 d . . . C16 C 0.6242(2) 0.63697(7) 0.49121(19) 0.0346(4) Uani 1 1 d . . . F12 F 0.62010(12) 0.73670(4) 0.18185(12) 0.0428(3) Uani 1 1 d . . . F13 F 0.88938(12) 0.74780(5) 0.31051(14) 0.0478(3) Uani 1 1 d . . . F14 F 0.98686(11) 0.68542(5) 0.56116(13) 0.0493(3) Uani 1 1 d . . . F15 F 0.80988(13) 0.61257(5) 0.68300(12) 0.0487(3) Uani 1 1 d . . . F16 F 0.53895(12) 0.60058(5) 0.55274(12) 0.0439(3) Uani 1 1 d . . . C21 C 0.21722(18) 0.57747(7) -0.1023(2) 0.0314(4) Uani 1 1 d . . . C22 C 0.1732(2) 0.52353(7) -0.0945(2) 0.0349(4) Uani 1 1 d . . . C23 C 0.1468(2) 0.49202(7) -0.2271(2) 0.0376(4) Uani 1 1 d . . . C24 C 0.1640(2) 0.51382(8) -0.3718(2) 0.0370(4) Uani 1 1 d . . . C25 C 0.2043(2) 0.56757(8) -0.3844(2) 0.0368(4) Uani 1 1 d . . . C26 C 0.23155(19) 0.59839(7) -0.2506(2) 0.0336(4) Uani 1 1 d . . . F22 F 0.15505(13) 0.50114(5) 0.04560(12) 0.0442(3) Uani 1 1 d . . . F23 F 0.10596(14) 0.43976(4) -0.21704(14) 0.0526(3) Uani 1 1 d . . . F24 F 0.14229(13) 0.48284(5) -0.50072(12) 0.0479(3) Uani 1 1 d . . . F25 F 0.21760(13) 0.58914(5) -0.52565(12) 0.0491(3) Uani 1 1 d . . . F26 F 0.27151(13) 0.65066(4) -0.26517(12) 0.0437(3) Uani 1 1 d . . . 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 Al1 0.0278(3) 0.0338(3) 0.0317(3) -0.0046(2) -0.0006(2) 0.0015(2) N1 0.0282(8) 0.0327(8) 0.0309(7) -0.0021(6) 0.0003(6) -0.0007(6) N2 0.0305(8) 0.0320(8) 0.0276(7) -0.0028(6) -0.0007(6) -0.0008(6) C1 0.0347(10) 0.0284(9) 0.0287(8) 0.0028(7) 0.0058(7) -0.0005(7) C2 0.0304(9) 0.0331(9) 0.0317(9) 0.0007(7) 0.0035(7) 0.0038(7) C3 0.0300(9) 0.0324(9) 0.0299(8) 0.0067(7) 0.0024(7) 0.0005(7) C4 0.0390(10) 0.0360(10) 0.0373(10) -0.0051(7) 0.0029(8) 0.0025(8) C5 0.0307(10) 0.0404(10) 0.0396(10) 0.0015(8) -0.0014(8) 0.0023(8) C6 0.0385(11) 0.0484(11) 0.0418(10) -0.0071(8) 0.0054(8) -0.0006(9) C7 0.0396(11) 0.0415(10) 0.0433(10) -0.0043(8) -0.0021(8) 0.0055(8) C11 0.0307(10) 0.0327(9) 0.0299(8) -0.0053(7) 0.0010(7) 0.0000(7) C12 0.0356(10) 0.0314(9) 0.0333(9) -0.0024(7) 0.0011(7) -0.0001(7) C13 0.0336(10) 0.0354(10) 0.0413(10) -0.0064(8) 0.0064(8) -0.0048(8) C14 0.0276(10) 0.0480(11) 0.0381(10) -0.0128(8) -0.0022(8) -0.0002(8) C15 0.0386(11) 0.0432(11) 0.0284(8) -0.0041(7) -0.0033(7) 0.0068(8) C16 0.0363(10) 0.0363(10) 0.0311(9) -0.0035(7) 0.0035(7) -0.0041(8) F12 0.0453(7) 0.0372(6) 0.0446(6) 0.0084(5) -0.0026(5) -0.0039(5) F13 0.0391(6) 0.0473(7) 0.0577(7) -0.0042(5) 0.0074(5) -0.0144(5) F14 0.0287(6) 0.0689(8) 0.0488(6) -0.0138(6) -0.0049(5) -0.0001(5) F15 0.0502(7) 0.0607(7) 0.0329(6) 0.0025(5) -0.0086(5) 0.0056(6) F16 0.0461(7) 0.0510(7) 0.0340(5) 0.0062(5) 0.0009(5) -0.0096(5) C21 0.0268(9) 0.0341(9) 0.0323(9) -0.0013(7) -0.0021(7) -0.0001(7) C22 0.0333(10) 0.0383(10) 0.0325(9) 0.0041(7) 0.0008(7) -0.0031(8) C23 0.0365(10) 0.0301(9) 0.0448(10) -0.0018(8) -0.0029(8) -0.0045(8) C24 0.0341(10) 0.0409(10) 0.0349(9) -0.0105(8) -0.0023(7) 0.0003(8) C25 0.0365(10) 0.0449(11) 0.0288(9) 0.0022(7) 0.0018(7) -0.0012(8) C26 0.0335(10) 0.0324(9) 0.0344(9) 0.0011(7) 0.0004(7) -0.0039(7) F22 0.0514(7) 0.0447(6) 0.0359(6) 0.0071(5) 0.0004(5) -0.0111(5) F23 0.0654(8) 0.0339(6) 0.0570(7) -0.0039(5) -0.0031(6) -0.0141(6) F24 0.0504(7) 0.0514(7) 0.0408(6) -0.0174(5) -0.0025(5) -0.0005(5) F25 0.0596(8) 0.0585(7) 0.0288(6) 0.0039(5) 0.0019(5) -0.0063(6) F26 0.0554(7) 0.0351(6) 0.0396(6) 0.0045(4) -0.0009(5) -0.0098(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 Al1 N1 1.9212(15) . ? Al1 N2 1.9214(15) . ? Al1 C7 1.951(2) . ? Al1 C6 1.961(2) . ? N1 C1 1.340(2) . ? N1 C11 1.425(2) . ? N2 C3 1.340(2) . ? N2 C21 1.428(2) . ? C1 C2 1.397(2) . ? C1 C4 1.500(2) . ? C2 C3 1.396(2) . ? C3 C5 1.503(2) . ? C11 C16 1.390(2) . ? C11 C12 1.391(3) . ? C12 F12 1.346(2) . ? C12 C13 1.372(3) . ? C13 F13 1.346(2) . ? C13 C14 1.377(3) . ? C14 F14 1.344(2) . ? C14 C15 1.376(3) . ? C15 F15 1.341(2) . ? C15 C16 1.380(3) . ? C16 F16 1.340(2) . ? C21 C22 1.388(3) . ? C21 C26 1.389(2) . ? C22 F22 1.345(2) . ? C22 C23 1.377(3) . ? C23 F23 1.342(2) . ? C23 C24 1.374(3) . ? C24 F24 1.341(2) . ? C24 C25 1.377(3) . ? C25 F25 1.338(2) . ? C25 C26 1.378(3) . ? C26 F26 1.344(2) . ? _cod_database_code 4300650