#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005683.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_2005683 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 2674 _journal_page_last 2676 _publ_section_title ; Tetraethylammonium Tetramethylammonium Tetrachlorocuprate(II), [(C~2~H~5~)~4~N][(CH~3~)~4~N][CuCl~4~] ; _chemical_formula_iupac '(C8 H20 N) (C4 H12 N) [Cu Cl4]' _chemical_formula_moiety '(C8 H20 N) 1+, (C4 H12 N) 1+, Cl4 Cu 2-' _chemical_formula_sum 'C12 H32 Cl4 Cu N2' _chemical_formula_structural '(C8 H20 N, C4 H12 N) Cu Cl4' _chemical_formula_weight 409.74 _symmetry_cell_setting Tetragonal loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' '-y+1/2, -x+1/2, z' 'y+1/2, x+1/2, z' _symmetry_space_group_name_H-M 'P -4 21 m' _cell_length_a 13.078(10) _cell_length_b 13.078(10) _cell_length_c 11.871(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2030.3(28) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.340 _cell_measurement_temperature 293(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu 1 0.74605(10) 0.24605(10) 0.80803(15) 0.0507(5) Cl1 1 0.7926(3) 0.0865(2) 0.7612(3) 0.0951(12) Cl2 1 0.7517(4) 0.2517(4) 0.9967(3) 0.106(2) Cl3 1 0.8503(2) 0.3503(2) 0.7081(3) 0.0801(12) N1 1 0.2897(6) 0.7897(6) 0.3923(8) 0.045(2) C111 1 0.3802(8) 0.7492(9) 0.3248(9) 0.067(3) H1111 1 0.3566(8) 0.7311(9) 0.2500(9) 0.101 H1112 1 0.4301(8) 0.8036(9) 0.3167(9) 0.101 C112 1 0.4323(10) 0.6571(10) 0.3765(11) 0.092(4) H1121 1 0.4883(10) 0.6364(10) 0.3295(11) 0.138 H1122 1 0.3841(10) 0.6020(10) 0.3827(11) 0.138 H1123 1 0.4574(10) 0.6746(10) 0.4500(11) 0.138 C121 1 0.3227(9) 0.8227(9) 0.5087(14) 0.076(4) H1211 0.50 0.3479(9) 0.7633(9) 0.5489(14) 0.114 H1212 0.50 0.2633(9) 0.8479(9) 0.5489(14) 0.114 C122 1 0.4039(10) 0.9039(10) 0.5107(16) 0.089(5) H1221 1 0.4206(10) 0.9203(10) 0.5873(16) 0.134 H1222 0.50 0.3792(10) 0.9641(10) 0.4732(16) 0.134 H1223 0.50 0.4639(10) 0.8793(10) 0.4728(16) 0.134 C131 1 0.2095(10) 0.7095(10) 0.4090(16) 0.087(5) H1311 0.50 0.2387(10) 0.6541(10) 0.4528(16) 0.130 H1312 0.50 0.1541(10) 0.7387(10) 0.4528(16) 0.130 C132 1 0.1659(11) 0.6659(11) 0.3019(15) 0.090(5) H1321 1 0.1150(11) 0.6157(11) 0.3200(15) 0.135 H1322 0.50 0.2196(11) 0.6345(11) 0.2590(15) 0.135 H1323 0.50 0.1354(11) 0.7198(11) 0.2585(15) 0.135 N2 1 0.0000 0.0000 0.0000 0.064(5) C2 1 0.0321(10) 0.0869(10) -0.0709(11) 0.081(3) H21 1 -0.0240(10) 0.1082(10) -0.1174(11) 0.122 H22 1 0.0883(10) 0.0664(10) -0.1177(11) 0.122 H23 1 0.0529(10) 0.1427(10) -0.0237(11) 0.122 N3 1 0.0000 0.5000 0.0054(14) 0.056(5) C31 0.25 -0.023(5) 0.607(3) -0.031(5) 0.105(10) H311 0.25 -0.057(2) 0.606(3) -0.102(5) 0.157 H312 0.25 0.040(5) 0.644(3) -0.038(5) 0.157 H313 0.25 -0.065(5) 0.639(3) 0.025(5) 0.157 C32 0.25 -0.100(3) 0.443(4) 0.024(4) 0.105(10) H321 0.25 -0.133(3) 0.431(4) -0.047(4) 0.157 H322 0.25 -0.144(3) 0.483(4) 0.072(4) 0.157 H323 0.25 -0.086(3) 0.378(4) 0.060(4) 0.157 C33 0.25 0.051(4) 0.518(4) 0.114(3) 0.105(10) H331 0.25 0.066(4) 0.453(4) 0.149(3) 0.157 H332 0.25 0.008(4) 0.557(4) 0.162(3) 0.157 H333 0.25 0.114(4) 0.554(4) 0.101(3) 0.157 C34 0.50 0.060(2) 0.441(2) -0.076(4) 0.105(10) H341 0.25 0.020(2) 0.431(2) -0.144(4) 0.157 H342 0.25 0.076(2) 0.375(2) -0.045(4) 0.157 H343 0.25 0.122(2) 0.476(2) -0.094(4) 0.157