#------------------------------------------------------------------------------ #$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176467 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/05/4030509.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_4030509 loop_ _publ_author_name 'Bradley, D. C.' 'Frigo, D. M.' 'Harding, I. S.' 'Motevalli, M.' _publ_section_title ; Ethylenediamine complexes of magnesium: the search for volatile compounds ; _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_page_first 241 _journal_page_last 258 _journal_volume 30 _journal_year 1993 _chemical_formula_sum 'C20 H52 Mg2 N8' _chemical_formula_weight 453.297 _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.424(5) _cell_length_b 16.907(7) _cell_length_c 15.601(2) _cell_volume 2749.5(18) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 2.83 _exptl_crystal_density_diffrn 1.095 _refine_ls_number_parameters 240 _refine_ls_number_reflns 1421 _refine_ls_R_factor_gt 0.0409 _refine_ls_wR_factor_gt 0.0434 _cod_data_source_file EJSSIC-1993-30-241-258.cif _cod_data_source_block C20H52N8Mg2 _cod_original_formula_sum 'C20 H52 N8 Mg2' _cod_database_code 4030509 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,y,1/2-z 7 1/2-x,1/2+y,z 8 x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Mg Mg Uiso 0.08680(10) 0.56590(10) 0.03460(10) 1.000 0.0405(3) N1 N Uiso 0.0749(2) 0.64550(10) 0.1278(2) 1.000 0.0505(9) N2 N Uiso 0.0969(2) 0.44050(10) 0.02830(10) 1.000 0.0441(7) N3 N Uiso 0.1461(2) 0.61640(10) -0.0934(2) 1.000 0.0477(8) N4 N Uiso 0.3229(2) 0.5728(2) 0.1157(2) 1.000 0.0528(9) C11 C Uiso 0.1655(4) 0.6538(2) 0.1967(2) 1.000 0.0622(13) C12 C Uiso -0.0065(5) 0.7137(2) 0.1276(3) 1.000 0.0680(15) C21 C Uiso 0.2102(4) 0.4149(2) -0.0194(3) 1.000 0.0648(15) C22 C Uiso 0.0899(4) 0.3994(2) 0.1101(2) 1.000 0.0602(14) C31 C Uiso 0.0400(4) 0.5898(2) -0.1503(2) 1.000 0.0610(15) C32 C Uiso 0.2696(4) 0.5970(3) -0.1338(3) 1.000 0.0730(16) C33 C Uiso 0.1412(5) 0.7031(2) -0.0829(3) 1.000 0.0623(15) C41 C Uiso 0.4162(5) 0.5090(3) 0.1275(3) 1.000 0.0779(17) C42 C Uiso 0.2604(4) 0.5873(2) 0.1991(2) 1.000 0.0583(13) C43 C Uiso 0.3913(5) 0.6437(3) 0.0886(3) 1.000 0.0777(17) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.0486 0.0363 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Mg N2 135.51(12) . . yes N1 Mg N2 108.19(10) . 5_565 yes N2 Mg N2 88.45(9) . 5_565 yes Mg N1 C11 124.94(19) . . yes Mg N1 C12 125.6(3) . . yes C11 N1 C12 108.2(3) . . yes Mg N2 C21 111.04(17) . . yes Mg N2 C22 115.69(17) . . yes Mg N2 Mg 91.56(9) . 5_565 yes C21 N2 C22 110.2(3) . . yes Mg N2 C21 118.1(2) 5_565 . yes Mg N2 C22 109.3(2) 5_565 . yes C31 N3 C32 109.1(3) . . yes C31 N3 C33 109.9(3) . . yes C32 N3 C33 107.4(3) . . yes C41 N4 C42 107.8(3) . . yes C41 N4 C43 108.5(3) . . yes C42 N4 C43 109.6(3) . . yes N1 C11 C42 112.3(3) . . yes N2 C22 C31 110.7(3) . 5_565 yes N3 C31 C22 112.6(3) . 5_565 yes N4 C42 C11 113.2(3) . . yes 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 Mg N1 1.985(3) . yes Mg N2 2.125(3) . yes Mg N2 2.154(3) 5_565 yes N1 C11 1.438(5) . yes N1 C12 1.432(5) . yes N2 C21 1.462(5) . yes N2 C22 1.455(4) . yes N3 C31 1.488(5) . yes N3 C32 1.470(5) . yes N3 C33 1.476(4) . yes N4 C41 1.464(6) . yes N4 C42 1.476(5) . yes N4 C43 1.457(6) . yes C11 C42 1.498(5) . no C22 C31 1.503(6) 5_565 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Mg N1 C11 57.4(3) . . . no N2 Mg N1 C12 -137.2(3) . . . no N2 Mg N1 C11 164.5(2) 5_565 . . no N2 Mg N1 C12 -30.1(3) 5_565 . . no N1 Mg N2 C21 -124.3(2) . . . no N1 Mg N2 C22 2.3(3) . . . no N1 Mg N2 Mg 114.70(13) . . 5_565 no N2 Mg N2 C21 121.1(2) 5_565 . . no N2 Mg N2 C22 -112.4(2) 5_565 . . no N2 Mg N2 Mg 0.00(7) 5_565 . 5_565 no N1 Mg N2 Mg -137.92(11) . 5_565 5_565 no N1 Mg N2 C21 -23.0(2) . 5_565 5_565 no N1 Mg N2 C22 104.11(19) . 5_565 5_565 no N2 Mg N2 Mg 0.00(8) . 5_565 5_565 no N2 Mg N2 C21 115.0(2) . 5_565 5_565 no N2 Mg N2 C22 -117.97(18) . 5_565 5_565 no Mg N1 C11 C42 -9.1(4) . . . no C12 N1 C11 C42 -176.6(3) . . . no Mg N2 C22 C31 66.4(3) . . 5_565 no C21 N2 C22 C31 -166.6(3) . . 5_565 no Mg N2 C22 C31 -35.2(3) 5_565 . 5_565 no C32 N3 C31 C22 174.7(3) . . 5_565 no C33 N3 C31 C22 -67.7(4) . . 5_565 no C41 N4 C42 C11 177.8(3) . . . no C43 N4 C42 C11 60.0(4) . . . no N1 C11 C42 N4 51.0(4) . . . no N2 C22 C31 N3 56.5(3) . 5_565 5_565 no