#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003723.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_2003723 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1377 _journal_page_last 1379 _publ_section_title ; Anhydrous DL-Glutamic Acid ; _chemical_formula_sum 'C5 H9 N O4' _chemical_formula_weight 147.13 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 5.743(1) _cell_length_b 13.036(2) _cell_length_c 8.431(3) _cell_angle_alpha 90.00 _cell_angle_beta 103.66(2) _cell_angle_gamma 90.00 _cell_volume 613.3 _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.593 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 18 _cell_measurement_theta_min 8.9 _cell_measurement_theta_max 14.7 _exptl_absorpt_coefficient_mu 0.139 _cell_measurement_temperature 293(2) _exptl_crystal_description plate _exptl_crystal_size_max .15 _exptl_crystal_size_mid .15 _exptl_crystal_size_min .07 _exptl_crystal_colour colourless _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method \w/2\q _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 1475 _reflns_number_total 1475 _reflns_number_observed 853 _reflns_observed_criterion >3sigma(I) _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_theta_max 27.93 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 10 _diffrn_standards_number 2 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 10000_sec _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0380 _refine_ls_wR_factor_obs 0.1132 _refine_ls_wR_factor_all 0.1563 _refine_ls_goodness_of_fit_obs 1.195 _refine_ls_goodness_of_fit_all 1.220 _refine_ls_number_reflns 853 _refine_ls_number_parameters 128 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme ; calc w = {exp[2.00(sin\q/\l)^2^]}/ [\s^2^(Fo^2^)+(0.1000P)^2^] where P = (Fo^2^ + 2Fc^2^)/3 ; _refine_ls_shift/esd_max -0.114 _refine_diff_density_max 0.238 _refine_diff_density_min -0.175 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.003 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 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 C(1) 1 0.1653(4) -0.0412(2) 0.7793(3) 0.0218(5) C(2) 1 0.2642(4) 0.0477(2) 0.6944(3) 0.0214(5) H(21) 1 0.2507(50) 0.0255(24) 0.5792(37) 0.028(7) C(3) 1 0.1322(4) 0.1481(2) 0.7034(3) 0.0224(5) H(31) 1 0.2010(54) 0.2005(26) 0.6517(37) 0.031(8) H(32) 1 -0.0244(54) 0.1366(23) 0.6404(35) 0.026(7) C(4) 1 0.1248(5) 0.1815(2) 0.8759(3) 0.0270(6) H(41) 1 0.2926(51) 0.1924(23) 0.9464(35) 0.023(7) H(42) 1 0.0543(63) 0.1306(28) 0.9292(42) 0.044(9) C(5) 1 -0.0259(4) 0.2769(2) 0.8733(3) 0.0227(5) N(1) 1 0.5264(4) 0.0587(2) 0.7647(3) 0.0262(5) H(1N1) 1 0.5740(87) 0.0597(38) 0.8879(60) 0.080(14) H(2N1) 1 0.5835(74) 0.1239(37) 0.7288(51) 0.067(13) H(3N1) 1 0.6141(68) 0.0053(37) 0.7269(44) 0.059(11) O(1) 1 0.2987(4) -0.08649(15) 0.8952(2) 0.0343(5) O(2) 1 -0.0528(3) -0.06025(14) 0.7177(3) 0.0343(5) O(3) 1 0.0467(3) 0.35544(14) 0.9441(2) 0.0324(5) O(4) 1 -0.2484(3) 0.26680(13) 0.7846(2) 0.0323(5) H(1O4) 1 -0.3351(68) 0.3334(36) 0.7776(48) 0.063(12) 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 C(1) 0.0241(12) -0.0025(9) 0.0084(9) 0.0167(10) -0.0026(9) 0.0260(11) C(2) 0.0207(11) -0.0005(8) 0.0061(9) 0.0190(10) 0.0007(9) 0.0249(12) C(3) 0.0206(11) 0.0010(9) 0.0070(9) 0.0189(11) 0.0021(9) 0.0283(11) C(4) 0.0279(14) 0.0089(9) 0.0052(10) 0.0247(12) -0.0004(10) 0.0277(12) C(5) 0.0244(12) 0.0012(9) 0.0093(10) 0.0206(11) -0.0006(9) 0.0248(11) N(1) 0.0206(10) 0.0010(8) 0.0081(9) 0.0234(10) 0.0038(9) 0.0354(12) O(1) 0.0376(11) -0.0029(8) 0.0007(8) 0.0303(10) 0.0070(8) 0.0313(10) O(2) 0.0242(9) -0.0065(7) 0.0024(8) 0.0247(9) 0.0061(8) 0.0507(12) O(3) 0.0306(10) -0.0009(7) 0.0044(8) 0.0257(9) -0.0083(8) 0.0390(11) O(4) 0.0249(10) 0.0034(7) 0.0000(8) 0.0202(9) -0.0060(7) 0.0474(12)