#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007111.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_2007111 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 335 _journal_page_last 337 _publ_section_title ; Chloro(dibenzylamine-N)dimethylaluminium(III) ; loop_ _publ_author_name 'Craig, Fiona J.' 'Kennedy, Alan R.' 'Mulvey, Robert E.' _chemical_formula_moiety 'C16 H21 Al Cl N' _chemical_formula_sum 'C16 H21 Al Cl N' _chemical_formula_iupac '[Al Cl (C1 H3)2 (C14 H15 N1)]' _chemical_formula_weight 289.78 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' _cell_length_a 9.720(2) _cell_length_b 9.735(2) _cell_length_c 10.111(2) _cell_angle_alpha 93.12(2) _cell_angle_beta 112.80(2) _cell_angle_gamma 108.05(2) _cell_volume 821.8(3) _cell_formula_units_Z 2 _cell_measurement_temperature 295 _exptl_crystal_density_diffrn 1.171 _diffrn_ambient_temperature 295 _refine_ls_R_factor_obs .036 _refine_ls_wR_factor_obs .043 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Cl1 1.01751(6) .43879(6) 1.20802(6) .0560(3) Uani ? ? Al1 .89156(7) .23232(7) 1.04290(6) .0408(3) Uani ? ? N1 .7224(2) .2831(2) .8836(2) .0388(6) Uani ? ? C1 .7677(4) .0771(4) 1.1143(4) .0580(10) Uani ? ? C2 1.0431(3) .2048(3) .9724(3) .0516(9) Uani ? ? C3 .6023(2) .1523(3) .7644(3) .0505(9) Uani ? ? C4 .6753(2) .0873(2) .6830(2) .0452(8) Uani ? ? C5 .6823(3) -.0515(3) .6919(3) .0611(10) Uani ? ? C6 .7466(4) -.1113(4) .6149(4) .0830(10) Uani ? ? C7 .8054(3) -.0333(5) .5288(4) .0930(10) Uani ? ? C8 .7988(3) .1044(4) .5170(3) .0830(10) Uani ? ? C9 .7331(3) .1642(3) .5936(2) .0610(10) Uani ? ? C10 .6399(3) .3596(3) .9438(2) .0500(9) Uani ? ? C11 .5111(2) .3991(2) .8304(2) .0429(8) Uani ? ? C12 .5449(3) .4964(3) .7433(3) .0621(10) Uani ? ? C13 .4256(3) .5324(3) .6405(3) .0720(10) Uani ? ? C14 .2707(3) .4738(3) .6254(3) .0640(10) Uani ? ? C15 .2357(3) .3774(3) .7112(3) .0580(10) Uani ? ? C16 .3546(3) .3399(2) .8128(2) .0496(9) Uani ? ? H1 .727(4) .112(3) 1.145(3) .080(10) Uiso ? ? H2 .827(4) .061(3) 1.183(4) .090(10) Uiso ? ? H3 .720(4) .011(3) 1.054(4) .090(10) Uiso ? ? H4 1.122(4) .205(3) 1.043(3) .084(9) Uiso ? ? H5 1.070(4) .284(4) .922(3) .110(10) Uiso ? ? H6 1.001(4) .120(4) .900(3) .102(10) Uiso ? ? H7 .770(2) .345(2) .847(2) .040(6) Uiso ? ? H8 .554(3) .086(3) .809(3) .064(7) Uiso ? ? H9 .522(3) .186(3) .695(3) .069(7) Uiso ? ? H10 .648(3) -.101(3) .749(3) .068(8) Uiso ? ? H11 .755(3) -.204(4) .629(3) .096(10) Uiso ? ? H12 .853(4) -.068(4) .478(4) .130(10) Uiso ? ? H13 .834(4) .160(3) .453(3) .100(10) Uiso ? ? H14 .726(3) .254(3) .588(2) .056(7) Uiso ? ? H15 .723(3) .450(3) 1.009(2) .053(6) Uiso ? ? H16 .599(3) .295(2) .998(2) .053(6) Uiso ? ? H17 .645(3) .532(3) .751(3) .068(7) Uiso ? ? H18 .447(4) .602(3) .580(3) .102(10) Uiso ? ? H19 .197(3) .497(3) .558(3) .086(9) Uiso ? ? H20 .132(3) .335(3) .706(3) .077(8) Uiso ? ? H21 .333(3) .276(3) .872(3) .065(7) Uiso ? ? 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 Cl1 .0479(3) .0605(4) .0478(3) .0174(3) .0123(2) -.0033(2) Al1 .0381(3) .0429(3) .0423(3) .0167(3) .0166(2) .0103(3) N1 .0363(8) .0398(9) .0383(8) .0142(7) .0143(7) .0030(7) C1 .068(2) .055(2) .065(2) .0240(10) .039(2) .0280(10) C2 .0430(10) .0590(10) .0550(10) .0240(10) .0190(10) .0070(10) C3 .0380(10) .0500(10) .0510(10) .0117(10) .0127(9) -.0060(10) C4 .0372(10) .0450(10) .0385(10) .0115(9) .0057(8) -.0047(9) C5 .0570(10) .0500(10) .0600(10) .0180(10) .0130(10) -.0030(10) C6 .066(2) .069(2) .093(2) .030(2) .011(2) -.027(2) C7 .055(2) .109(3) .085(2) .016(2) .0210(10) -.049(2) C8 .069(2) .103(2) .053(2) .004(2) .0290(10) -.017(2) C9 .0610(10) .059(2) .0460(10) .0130(10) .0150(10) -.0010(10) C10 .0500(10) .0620(10) .0430(10) .0320(10) .0174(10) .0060(10) C11 .0410(10) .0460(10) .0410(10) .0201(9) .0143(8) .0017(8) C12 .0420(10) .065(2) .077(2) .0180(10) .0240(10) .0240(10) C13 .069(2) .078(2) .078(2) .0350(10) .0310(10) .038(2) C14 .0560(10) .080(2) .0590(10) .0400(10) .0140(10) .0140(10) C15 .0390(10) .070(2) .0630(10) .0220(10) .0200(10) .0010(10) C16 .0490(10) .0530(10) .0530(10) .0220(10) .0260(10) .0090(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cl1 Al1 ? ? 2.2027(8) yes Al1 N1 ? ? 2.020(2) yes Al1 C1 ? ? 1.979(3) yes Al1 C2 ? ? 1.946(2) yes N1 C3 ? ? 1.502(3) yes N1 C10 ? ? 1.505(3) yes C3 C4 ? ? 1.502(3) yes C4 C5 ? ? 1.380(3) no C4 C9 ? ? 1.378(3) no C5 C6 ? ? 1.375(4) no C6 C7 ? ? 1.360(5) no C7 C8 ? ? 1.371(5) no C8 C9 ? ? 1.382(4) no C10 C11 ? ? 1.505(3) no C11 C12 ? ? 1.380(3) no C11 C16 ? ? 1.384(3) no C12 C13 ? ? 1.380(3) no C13 C14 ? ? 1.377(4) no C14 C15 ? ? 1.367(4) no C15 C16 ? ? 1.380(3) no N1 H7 ? ? .83(2) no C1 H1 ? ? .73(3) no C1 H2 ? ? .77(3) no C1 H3 ? ? .74(3) no C2 H4 ? ? .82(3) no C2 H5 ? ? .97(3) no C2 H6 ? ? .93(3) no C3 H8 ? ? .92(2) no C3 H9 ? ? .98(2) no C5 H10 ? ? .87(2) no C6 H11 ? ? .95(3) no C7 H12 ? ? .92(4) no C8 H13 ? ? .96(3) no C9 H14 ? ? .90(2) no C10 H15 ? ? .97(2) no C10 H16 ? ? .95(2) no C12 H17 ? ? .90(2) no C13 H18 ? ? .97(3) no C14 H19 ? ? .88(3) no C15 H20 ? ? .94(3) no C16 H21 ? ? .91(2) no _cod_database_code 2007111