#------------------------------------------------------------------------------ #$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $ #$Revision: 17004 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008827.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_2008827 loop_ _publ_author_name 'Henderson, Kenneth W.' 'Kennedy, Alan R.' 'Kerr, William J.' 'Moran, Paul H.' _publ_section_title ; Redetermination of di-\m-bromo-bis[(N,N,N',N'-tetramethylethylenediamine-N,N')lithium] ; _journal_name_full 'Acta Crystallographica Section C' _journal_volume 55 _journal_year 1999 _chemical_formula_iupac '[Li2 Br2 (C6 H16 N2)2]' _chemical_formula_moiety 'C12 H32 Br2 Li2 N4 ' _chemical_formula_sum 'C12 H32 Br2 Li2 N4' _chemical_formula_weight 406.10 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 112.48(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.904(4) _cell_length_b 12.042(2) _cell_length_c 15.436(4) _cell_measurement_temperature 173 _cell_volume 2044.5(9) _diffrn_ambient_temperature 173 _exptl_crystal_density_diffrn 1.319 _refine_ls_R_factor_obs 0.0363 _refine_ls_wR_factor_obs 0.0403 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _[local]_cod_chemical_formula_sum_orig 'C12 H32 Br2 Li2 N4 ' _cod_depositor_comments ; The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 52 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2008827 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' 1/2-x,1/2+y,1/2-z ' -x, -y, -z' 1/2+x,1/2-y,1/2+z 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 Br1 0.0263(2) 0.0316(3) 0.0518(3) -0.0033(2) 0.0133(2) 0.0004(3) Br2 0.0354(3) 0.0311(3) 0.0686(4) -0.0026(2) 0.0292(3) -0.0011(3) N1 0.027(2) 0.035(2) 0.028(2) 0.003(2) 0.011(2) 0.000(2) N2 0.032(2) 0.032(2) 0.032(2) -0.001(2) 0.014(2) 0.001(2) N3 0.033(2) 0.043(2) 0.026(2) 0.000(2) 0.012(2) -0.003(2) N4 0.028(2) 0.034(2) 0.028(2) 0.002(2) 0.010(2) -0.001(2) C1 0.042(3) 0.070(4) 0.039(3) -0.001(3) 0.015(3) -0.001(3) C2 0.046(3) 0.054(3) 0.052(4) -0.001(3) 0.033(3) -0.009(3) C3 0.046(3) 0.029(3) 0.042(3) -0.006(2) 0.019(3) -0.005(2) C4 0.044(3) 0.026(3) 0.050(3) 0.004(2) 0.018(3) 0.001(2) C5 0.044(3) 0.069(4) 0.059(4) -0.005(3) 0.027(3) 0.011(3) C6 0.047(3) 0.057(4) 0.037(3) 0.004(3) 0.009(3) 0.000(3) C7 0.049(3) 0.078(5) 0.034(3) -0.008(3) 0.009(3) -0.018(3) C8 0.048(3) 0.070(4) 0.048(3) 0.001(3) 0.028(3) 0.009(3) C9 0.046(3) 0.038(3) 0.031(3) 0.010(2) 0.014(3) 0.008(2) C10 0.051(3) 0.028(3) 0.043(3) -0.004(2) 0.020(3) -0.001(2) C11 0.036(3) 0.051(3) 0.040(3) 0.007(3) 0.015(3) -0.005(3) C12 0.033(3) 0.075(4) 0.047(4) 0.002(3) 0.003(3) -0.015(3) Li1 0.036(4) 0.028(4) 0.041(5) 0.000(4) 0.019(4) -0.001(4) Li2 0.034(5) 0.026(4) 0.035(5) -0.004(3) 0.014(4) 0.001(3) 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 Br1 0.18741(4) 0.13978(4) 0.29265(4) 0.0371 Uani ? ? Br2 -0.15343(4) 0.12246(4) 0.27891(4) 0.0422 Uani ? ? N1 -0.0076(3) -0.1054(3) 0.1665(3) 0.0299 Uani ? ? N2 0.0644(3) -0.1278(3) 0.3693(3) 0.0319 Uani ? ? N3 -0.0568(3) 0.3409(3) 0.1390(3) 0.0338 Uani ? ? N4 0.0085(3) 0.4070(3) 0.3331(3) 0.0301 Uani ? ? C1 -0.1244(5) -0.0946(5) 0.0874(4) 0.0503 Uani ? ? C2 0.0905(5) -0.0920(5) 0.1322(4) 0.0462 Uani ? ? C3 0.0023(4) -0.2144(4) 0.2118(4) 0.0384 Uani ? ? C4 0.0959(5) -0.2108(4) 0.3121(4) 0.0402 Uani ? ? C5 -0.0364(5) -0.1665(5) 0.3939(4) 0.0556 Uani ? ? C6 0.1706(5) -0.1072(5) 0.4561(4) 0.0491 Uani ? ? C7 -0.1593(5) 0.2844(5) 0.0664(4) 0.0555 Uani ? ? C8 0.0399(5) 0.3568(5) 0.1033(4) 0.0525 Uani ? ? C9 -0.0967(5) 0.4466(4) 0.1645(3) 0.0384 Uani ? ? C10 -0.0080(5) 0.4874(4) 0.2582(4) 0.0401 Uani ? ? C11 -0.0921(4) 0.4113(5) 0.3644(4) 0.0425 Uani ? ? C12 0.1215(5) 0.4316(5) 0.4139(4) 0.0556 Uani ? ? Li1 0.0196(7) 0.0071(6) 0.2781(6) 0.0338 Uani ? ? Li2 0.0037(7) 0.2534(6) 0.2670(5) 0.0314 Uani ? ? H1 -0.1319 -0.0217 0.0623 0.0604 Uani ? ? H2 -0.1286 -0.1470 0.0403 0.0604 Uani ? ? H3 -0.1887 -0.1080 0.1083 0.0604 Uani ? ? H4 0.0807 -0.1446 0.0840 0.0555 Uani ? ? H5 0.1666 -0.1036 0.1823 0.0555 Uani ? ? H6 0.0879 -0.0190 0.1080 0.0555 Uani ? ? H7 -0.0746 -0.2342 0.2126 0.0461 Uani ? ? H8 0.0263 -0.2682 0.1773 0.0461 Uani ? ? H9 0.1729 -0.1925 0.3108 0.0482 Uani ? ? H10 0.1001 -0.2819 0.3397 0.0482 Uani ? ? H11 -0.0428 -0.1204 0.4418 0.0667 Uani ? ? H12 -0.1100 -0.1632 0.3401 0.0667 Uani ? ? H13 -0.0216 -0.2409 0.4158 0.0667 Uani ? ? H14 0.1875 -0.1716 0.4944 0.0589 Uani ? ? H15 0.2389 -0.0899 0.4411 0.0589 Uani ? ? H16 0.1540 -0.0466 0.4888 0.0589 Uani ? ? H17 -0.2070 0.2475 0.0948 0.0666 Uani ? ? H18 -0.2080 0.3375 0.0226 0.0666 Uani ? ? H19 -0.1291 0.2316 0.0349 0.0666 Uani ? ? H20 0.0616 0.2870 0.0855 0.0630 Uani ? ? H21 0.0118 0.4047 0.0504 0.0630 Uani ? ? H22 0.1088 0.3890 0.1509 0.0630 Uani ? ? H23 -0.1028 0.5003 0.1178 0.0461 Uani ? ? H24 -0.1741 0.4367 0.1678 0.0461 Uani ? ? H25 -0.0377 0.5549 0.2732 0.0482 Uani ? ? H26 0.0684 0.5004 0.2537 0.0482 Uani ? ? H27 -0.0824 0.3547 0.4095 0.0510 Uani ? ? H28 -0.0934 0.4817 0.3917 0.0510 Uani ? ? H29 -0.1664 0.4002 0.3123 0.0510 Uani ? ? H30 0.1256 0.5089 0.4270 0.0668 Uani ? ? H31 0.1224 0.3913 0.4670 0.0668 Uani ? ? H32 0.1895 0.4105 0.3997 0.0668 Uani ? ? 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 Br1 Li1 ? ? 2.500(8) yes Br1 Li2 ? ? 2.480(8) yes Br2 Li1 ? ? 2.488(8) yes Br2 Li2 ? ? 2.507(8) yes N1 C1 ? ? 1.465(6) no N1 C2 ? ? 1.464(6) no N1 C3 ? ? 1.470(6) no N1 Li1 ? ? 2.117(9) yes N2 C4 ? ? 1.474(6) no N2 C5 ? ? 1.466(6) no N2 C6 ? ? 1.469(6) no N2 Li1 ? ? 2.081(9) yes N3 C7 ? ? 1.470(6) no N3 C8 ? ? 1.465(6) no N3 C9 ? ? 1.464(6) no N3 Li2 ? ? 2.108(9) yes N4 C10 ? ? 1.463(6) no N4 C11 ? ? 1.454(6) no N4 C12 ? ? 1.472(6) no N4 Li2 ? ? 2.102(9) yes C3 C4 ? ? 1.523(6) no C9 C10 ? ? 1.510(7) no