#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4300651.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_4300651 _journal_name_full 'Inorganic Chemistry' _journal_year 2006 _chemical_formula_sum 'C17 H7 Al Br2 F10 N2' _chemical_formula_weight 616.05 _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 11.2157(8) _cell_length_b 14.7816(14) _cell_length_c 12.8121(9) _cell_angle_alpha 90.00 _cell_angle_beta 103.956(5) _cell_angle_gamma 90.00 _cell_volume 2061.4(3) _cell_formula_units_Z 4 _cell_measurement_temperature 133(2) _exptl_crystal_density_diffrn 1.985 _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 0.91295(9) 0.15597(5) 0.37352(7) 0.02457(17) Uani 1 1 d . . . Br1 Br 0.81663(3) 0.06933(2) 0.47410(2) 0.03914(10) Uani 1 1 d . . . Br2 Br 0.99755(3) 0.06481(2) 0.26816(2) 0.04072(10) Uani 1 1 d . . . F1 F 1.02646(18) 0.19514(12) 0.66591(13) 0.0379(5) Uani 1 1 d . . . F2 F 1.21851(19) 0.11483(13) 0.80204(13) 0.0451(5) Uani 1 1 d . . . F3 F 1.42640(17) 0.07987(14) 0.73827(15) 0.0523(5) Uani 1 1 d . . . F4 F 1.4433(2) 0.12710(15) 0.53720(17) 0.0589(6) Uani 1 1 d . . . F5 F 1.25015(19) 0.20387(13) 0.39879(14) 0.0462(5) Uani 1 1 d . . . F6 F 0.57631(18) 0.20945(13) 0.34206(14) 0.0439(5) Uani 1 1 d . . . F7 F 0.38758(19) 0.12810(15) 0.20335(16) 0.0526(6) Uani 1 1 d . . . F8 F 0.41073(16) 0.07943(13) 0.00437(14) 0.0470(5) Uani 1 1 d . . . F9 F 0.62246(19) 0.11306(13) -0.05494(13) 0.0438(5) Uani 1 1 d . . . F10 F 0.80978(18) 0.19714(12) 0.08165(13) 0.0381(5) Uani 1 1 d . . . N1 N 1.0271(2) 0.23676(14) 0.45337(17) 0.0237(5) Uani 1 1 d . . . N2 N 0.8045(2) 0.23977(15) 0.29277(17) 0.0244(6) Uani 1 1 d . . . C1 C 1.1141(3) 0.3861(2) 0.5110(2) 0.0312(8) Uani 1 1 d . . . H1A H 1.0995 0.4494 0.4889 0.047 Uiso 1 1 calc R . . H1B H 1.1946 0.3671 0.5016 0.047 Uiso 1 1 calc R . . H1C H 1.1124 0.3799 0.5868 0.047 Uiso 1 1 calc R . . C2 C 1.0159(3) 0.32774(18) 0.4431(2) 0.0244(7) Uani 1 1 d . . . C3 C 0.9180(3) 0.36960(16) 0.3729(2) 0.0245(6) Uani 1 1 d . . . H3A H 0.9191 0.4339 0.3736 0.029 Uiso 1 1 calc R . . C4 C 0.8179(3) 0.32982(18) 0.3014(2) 0.0224(7) Uani 1 1 d . . . C5 C 0.7242(3) 0.3905(2) 0.2322(2) 0.0303(8) Uani 1 1 d . . . H5A H 0.7179 0.3765 0.1563 0.045 Uiso 1 1 calc R . . H5B H 0.7491 0.4537 0.2464 0.045 Uiso 1 1 calc R . . H5C H 0.6442 0.3809 0.2488 0.045 Uiso 1 1 calc R . . C6 C 1.1321(3) 0.20019(19) 0.5280(2) 0.0258(7) Uani 1 1 d . . . C7 C 1.1274(3) 0.1775(2) 0.6322(2) 0.0288(8) Uani 1 1 d . . . C8 C 1.2266(3) 0.1371(2) 0.7024(2) 0.0323(8) Uani 1 1 d . . . C9 C 1.3319(3) 0.1208(2) 0.6705(2) 0.0360(8) Uani 1 1 d . . . C10 C 1.3390(3) 0.1433(2) 0.5680(3) 0.0374(8) Uani 1 1 d . . . C11 C 1.2395(3) 0.1821(2) 0.4980(2) 0.0327(8) Uani 1 1 d . . . C12 C 0.6993(3) 0.20378(19) 0.2170(2) 0.0275(7) Uani 1 1 d . . . C13 C 0.5900(3) 0.1853(2) 0.2445(2) 0.0311(8) Uani 1 1 d . . . C14 C 0.4925(3) 0.1440(2) 0.1744(3) 0.0359(8) Uani 1 1 d . . . C15 C 0.5054(3) 0.1195(2) 0.0732(2) 0.0337(8) Uani 1 1 d . . . C16 C 0.6121(3) 0.1372(2) 0.0435(2) 0.0313(8) Uani 1 1 d . . . C17 C 0.7079(3) 0.17908(19) 0.1137(2) 0.0276(8) 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 0.0249(5) 0.0239(4) 0.0240(4) -0.0008(4) 0.0040(3) 0.0000(4) Br1 0.0500(2) 0.03390(17) 0.03600(17) 0.00194(15) 0.01527(16) -0.00956(17) Br2 0.0515(3) 0.03728(18) 0.03513(17) -0.00486(15) 0.01395(16) 0.01223(18) F1 0.0351(12) 0.0525(11) 0.0270(9) -0.0007(8) 0.0094(8) 0.0079(9) F2 0.0485(14) 0.0573(12) 0.0246(9) 0.0038(8) -0.0006(9) -0.0010(10) F3 0.0263(12) 0.0666(14) 0.0550(11) 0.0173(11) -0.0077(9) 0.0075(10) F4 0.0311(14) 0.0817(17) 0.0664(14) 0.0194(12) 0.0166(11) 0.0138(11) F5 0.0373(14) 0.0649(13) 0.0410(10) 0.0152(9) 0.0186(9) 0.0074(10) F6 0.0304(13) 0.0624(13) 0.0421(10) -0.0160(9) 0.0153(9) -0.0038(10) F7 0.0235(13) 0.0751(15) 0.0620(13) -0.0138(11) 0.0156(10) -0.0105(10) F8 0.0310(11) 0.0543(12) 0.0477(10) -0.0110(9) -0.0060(9) -0.0086(9) F9 0.0437(13) 0.0610(12) 0.0236(9) -0.0050(8) 0.0018(8) -0.0092(9) F10 0.0305(12) 0.0543(11) 0.0308(9) 0.0010(8) 0.0101(8) -0.0116(9) N1 0.0217(15) 0.0244(12) 0.0239(12) -0.0002(9) 0.0032(10) 0.0013(10) N2 0.0185(15) 0.0288(13) 0.0244(12) -0.0015(10) 0.0025(10) -0.0028(10) C1 0.033(2) 0.0310(16) 0.0281(15) -0.0079(13) 0.0039(14) -0.0049(14) C2 0.0245(19) 0.0287(16) 0.0227(14) -0.0024(12) 0.0112(13) -0.0011(12) C3 0.0306(18) 0.0200(12) 0.0246(12) -0.0018(13) 0.0097(11) -0.0020(14) C4 0.0223(19) 0.0263(15) 0.0227(14) 0.0002(11) 0.0133(12) 0.0015(12) C5 0.027(2) 0.0309(16) 0.0309(16) 0.0010(13) 0.0028(14) 0.0026(14) C6 0.0224(19) 0.0260(15) 0.0273(15) -0.0002(12) 0.0028(13) -0.0008(13) C7 0.026(2) 0.0332(17) 0.0270(15) -0.0049(14) 0.0054(16) 0.0006(12) C8 0.032(2) 0.0347(17) 0.0245(16) 0.0010(13) -0.0033(14) -0.0053(14) C9 0.019(2) 0.0410(19) 0.0402(18) 0.0045(14) -0.0087(15) -0.0014(14) C10 0.019(2) 0.043(2) 0.050(2) 0.0016(16) 0.0076(16) 0.0011(15) C11 0.026(2) 0.0399(19) 0.0312(17) 0.0042(14) 0.0054(15) -0.0001(14) C12 0.027(2) 0.0257(15) 0.0284(15) 0.0002(12) 0.0043(14) 0.0009(13) C13 0.028(2) 0.0374(18) 0.0285(16) -0.0058(13) 0.0071(14) 0.0033(14) C14 0.017(2) 0.041(2) 0.048(2) -0.0019(16) 0.0061(16) 0.0011(15) C15 0.029(2) 0.0315(17) 0.0336(17) -0.0053(13) -0.0051(15) -0.0039(14) C16 0.033(2) 0.0352(18) 0.0244(16) 0.0025(13) 0.0033(14) 0.0009(14) C17 0.022(2) 0.0326(18) 0.0267(15) 0.0046(13) 0.0036(14) -0.0033(13) 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 1.865(2) . ? Al1 N2 1.865(2) . ? Al1 Br1 2.2669(10) . ? Al1 Br2 2.2707(10) . ? F1 C7 1.331(4) . ? F2 C8 1.343(3) . ? F3 C9 1.341(3) . ? F4 C10 1.344(4) . ? F5 C11 1.344(3) . ? F6 C13 1.344(3) . ? F7 C14 1.337(4) . ? F8 C15 1.344(3) . ? F9 C16 1.342(3) . ? F10 C17 1.331(4) . ? N1 C2 1.354(3) . ? N1 C6 1.432(4) . ? N2 C4 1.341(3) . ? N2 C12 1.437(4) . ? C1 C2 1.501(4) . ? C2 C3 1.386(4) . ? C3 C4 1.396(4) . ? C4 C5 1.499(4) . ? C6 C11 1.376(5) . ? C6 C7 1.391(4) . ? C7 C8 1.386(4) . ? C8 C9 1.360(5) . ? C9 C10 1.375(5) . ? C10 C11 1.377(4) . ? C12 C13 1.382(5) . ? C12 C17 1.398(4) . ? C13 C14 1.379(4) . ? C14 C15 1.386(5) . ? C15 C16 1.366(5) . ? C16 C17 1.371(4) . ? _cod_database_code 4300651