#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003264.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_2003264 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 535 _journal_page_last 536 _publ_section_title ; Tetraethylammonium Perchlorate at 150 K. ; _chemical_formula_moiety 'C8 H20 Cl N O4' _chemical_formula_sum 'C8 H20 Cl N O4' _chemical_formula_structural '((C2H5)4 N) (Cl O4)' _chemical_formula_weight 229.70 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _[local]_cod_cif_authors_sg_H-M 'C c' loop_ _symmetry_equiv_pos_as_xyz 'X,Y,Z' 'X+1/2,Y+1/2,Z' 'X,-Y,Z+1/2' 'X+1/2,-Y+1/2,Z+1/2' _cell_length_a 12.514(5) _cell_length_b 7.433(4) _cell_length_c 13.956(6) _cell_angle_alpha 90.000 _cell_angle_beta 114.86(3) _cell_angle_gamma 90.000 _cell_volume 1178(1) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.30 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 8 _cell_measurement_theta_max 15 _exptl_absorpt_coefficient_mu 0.314 _cell_measurement_temperature 150(2) _exptl_crystal_description plate _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.60 _exptl_crystal_colour colorless _chemical_compound_source ? _diffrn_measurement_device 'Rigaku AFC6S 4-circle diffractometer' _diffrn_measurement_method '2\q/\w scans' _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.941 _exptl_absorpt_correction_T_max 1.000 _diffrn_reflns_number 2305 _reflns_number_total 1352 _reflns_number_observed 1068 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.0273 _diffrn_reflns_theta_max 26.00 _reflns_limit_h_min 0 _reflns_limit_h_max 16 _reflns_limit_k_min -9 _reflns_limit_k_max 8 _reflns_limit_l_min -8 _reflns_limit_l_max 8 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 5.4 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0489 _refine_ls_wR_factor_obs 0.0517 _refine_ls_goodness_of_fit_obs '?' _refine_ls_number_reflns 1068 _refine_ls_number_parameters 125 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme ;w = w'[1-(\DF/6\sF)^2^]^2^, where w' is a Chebyshev polynomial for F~c~ with 5 coefficients (2.27, 1.51, 2.35, 0.492 and 0.783). ; _refine_ls_shift/esd_max 0.002 _refine_diff_density_max 0.33 _refine_diff_density_min -0.56 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol 'C ' 'H ' 'N ' 'O ' 'Cl ' _atom_type_scat_source IntTabIV loop_ _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 0.0020 0.0020 0.0000 0.0000 0.0040 0.0030 0.0080 0.0060 0.1320 0.1590 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 Cl1 1.0000 0.5364(2) 0.1269(1) 0.3694(2) 0.0268 O1 1.0000 0.5470(4) 0.0104(6) 0.4535(3) 0.0470 O2 0.714(7) 0.5828(7) 0.297(1) 0.4009(6) 0.0736 O3 0.737(9) 0.4121(7) 0.148(1) 0.3011(6) 0.0809 O4 1.0000 0.5778(5) 0.0405(8) 0.3011(4) 0.0701 O22 0.286(7) 0.6427(8) 0.243(1) 0.4213(8) 0.0189 O33 0.263(9) 0.437(1) 0.245(2) 0.348(1) 0.0397 N1 1.0000 0.9060(3) 0.1206(5) 0.1181(3) 0.0224 C1 1.0000 1.0298(4) 0.1220(6) 0.2058(3) 0.0267 C2 1.0000 0.8954(4) -0.0075(6) 0.0297(3) 0.0326 C3 1.0000 0.8222(4) 0.0585(6) 0.1641(3) 0.0310 C4 1.0000 0.8764(4) 0.3094(5) 0.0726(3) 0.0272 C11 1.0000 1.1259(5) 0.1669(9) 0.1707(5) 0.0431 C22 1.0000 0.9356(7) -0.2004(8) 0.0641(5) 0.0493 C33 1.0000 0.8156(6) 0.180(1) 0.2473(5) 0.0487 C44 1.0000 0.7517(5) 0.3345(9) -0.0102(5) 0.0395 H11 1.0000 1.0465(4) -0.0002(6) 0.2389(3) 0.0800 H12 1.0000 1.0333(4) 0.2132(6) 0.2597(3) 0.0800 H21 1.0000 0.9456(4) 0.0413(6) -0.0043(3) 0.0800 H22 1.0000 0.8112(4) -0.0090(6) -0.0229(3) 0.0800 H31 1.0000 0.8479(4) -0.0634(6) 0.1958(3) 0.0800 H32 1.0000 0.7420(4) 0.0499(6) 0.1046(3) 0.0800 H41 1.0000 0.9309(4) 0.3399(5) 0.0393(3) 0.0800 H42 1.0000 0.8895(4) 0.3950(5) 0.1318(3) 0.0800 H111 1.0000 1.2049(5) 0.1648(9) 0.2321(5) 0.0800 H112 1.0000 1.1242(5) 0.0760(9) 0.1172(5) 0.0800 H113 1.0000 1.1110(5) 0.2894(9) 0.1380(5) 0.0800 H221 1.0000 0.9257(7) -0.2731(8) 0.0006(5) 0.0800 H222 1.0000 1.0201(7) -0.2024(8) 0.1160(5) 0.0800 H223 1.0000 0.8857(7) -0.2527(8) 0.0974(5) 0.0800 H331 1.0000 0.7578(6) 0.129(1) 0.2722(5) 0.0800 H332 1.0000 0.8947(6) 0.190(1) 0.3082(5) 0.0800 H333 1.0000 0.7889(6) 0.303(1) 0.2170(5) 0.0800 H441 1.0000 0.7396(5) 0.4615(9) -0.0362(5) 0.0800 H442 1.0000 0.7372(5) 0.2510(9) -0.0706(5) 0.0800 H443 1.0000 0.6957(5) 0.3061(9) 0.0219(5) 0.0800 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Cl1 0.0273(4) 0.0005(5) 0.0097(3) 0.0260(4) 0.0023(5) 0.0260(4) O1 0.058(2) 0.016(2) 0.028(2) 0.053(2) 0.026(2) 0.051(2) O2 0.073(1) -0.008(1) 0.026(1) 0.073(1) -0.008(1) 0.073(1) O3 0.086(2) 0.016(2) 0.045(2) 0.086(2) 0.016(2) 0.086(2) O4 0.119(5) 0.002(3) 0.069(3) 0.082(4) -0.011(3) 0.071(3) O22 0.020(1) -0.008(1) 0.004(1) 0.020(1) -0.008(1) 0.020(1) O33 0.046(2) 0.016(2) 0.028(2) 0.046(2) 0.016(2) 0.046(2) N1 0.023(2) -0.003(1) 0.003(1) 0.022(2) 0.000(1) 0.019(1) C1 0.016(2) 0.001(2) -0.002(2) 0.042(2) 0.007(2) 0.025(2) C2 0.049(3) 0.004(2) 0.013(2) 0.026(2) -0.004(2) 0.027(2) C3 0.029(2) -0.005(2) 0.012(2) 0.031(2) 0.005(2) 0.035(2) C4 0.033(2) 0.003(2) 0.010(2) 0.018(2) 0.008(2) 0.033(2) C11 0.027(2) -0.000(3) 0.014(2) 0.070(4) 0.009(3) 0.044(3) C22 0.085(5) 0.011(3) 0.027(3) 0.027(3) 0.000(3) 0.054(4) C33 0.061(4) -0.001(3) 0.038(4) 0.059(4) -0.003(3) 0.050(4) C44 0.034(3) 0.004(2) 0.004(3) 0.037(3) 0.012(3) 0.045(3) _cod_database_code 2003264