#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003491.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_2003491 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 935 _journal_page_last 937 _publ_section_title ; (R,S)-1-Phenylethylammonium (R,S)-Mandelate ; _chemical_formula_moiety 'C8 H12 N1 ^+^,C8 H7 O3 ^-^' _chemical_formula_sum 'C16 H19 N O3' _[local]_cod_chemical_formula_sum_orig 'C16 H19 N1 O3' _chemical_formula_structural 'C8 N1 H12 ^+^ C8 H7 O3 ^-^' _chemical_formula_weight 273.32 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' _symmetry_space_group_name_H-M 'P c a 21' _cell_length_a 25.601(3) _cell_length_b 8.3508(14) _cell_length_c 6.8213(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1458.3(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.245 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54180 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 40.183 _cell_measurement_theta_max 42.874 _exptl_absorpt_coefficient_mu 0.696 _cell_measurement_temperature 122(2) _exptl_crystal_description Prismatic _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.05 _exptl_crystal_colour Colourless _chemical_compound_source ? _diffrn_measurement_device 'CAD4 diffractometer' _diffrn_measurement_method '\w-2\q scans' _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 5669 _reflns_number_total 1640 _reflns_number_observed 1574 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0284 _diffrn_reflns_theta_max 74.94 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 8 _diffrn_standards_number 5 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 167 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0288 _refine_ls_wR_factor_obs 0.0749 _refine_ls_wR_factor_all 0.0764 _refine_ls_goodness_of_fit_obs 1.058 _refine_ls_goodness_of_fit_all 1.053 _refine_ls_number_reflns 1640 _refine_ls_number_parameters 239 _refine_ls_hydrogen_treatment refxyz _refine_ls_weighting_scheme ;calc w = 1/[\s^2^(Fo^2^) + (0.0535P)^2^ + 0.0825P] where P = (Fo^2^ + 2Fc^2^)/3 ; _refine_ls_shift/esd_max 0.000 _refine_diff_density_max 0.26 _refine_diff_density_min -0.18 _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1995)' _refine_ls_extinction_coef 0.0060(7) 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' 0.0181 0.009 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0492 0.032 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0311 0.018 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 O1 1 0.48699(5) 0.83502(15) 0.1752(2) 0.0233(3) O2 1 0.50270(5) 0.71434(15) 0.4614(2) 0.0234(3) C1 1 0.48343(6) 0.7191(2) 0.2910(2) 0.0184(3) C2 1 0.45369(6) 0.5683(2) 0.2264(2) 0.0200(3) O3 1 0.44327(6) 0.5737(2) 0.0223(2) 0.0321(3) C3 1 0.40394(6) 0.5506(2) 0.3442(3) 0.0191(3) C4 1 0.40266(7) 0.4580(2) 0.5140(3) 0.0272(4) C5 1 0.35675(9) 0.4394(2) 0.6194(4) 0.0385(5) C6 1 0.31154(8) 0.5154(3) 0.5573(4) 0.0398(5) C7 1 0.31257(7) 0.6092(3) 0.3905(4) 0.0372(5) C8 1 0.35843(7) 0.6275(2) 0.2837(3) 0.0270(4) C9 1 0.39572(7) 0.9848(2) 0.5302(3) 0.0248(4) C10 1 0.40110(6) 0.8915(2) 0.7217(3) 0.0205(3) N 1 0.45772(6) 0.8860(2) 0.7789(2) 0.0209(3) C11 1 0.36723(6) 0.9649(2) 0.8796(3) 0.0206(3) C12 1 0.31720(7) 0.9021(2) 0.9081(3) 0.0253(4) C13 1 0.28247(7) 0.9756(2) 1.0356(3) 0.0305(4) C14 1 0.29694(7) 1.1124(2) 1.1370(3) 0.0296(4) C15 1 0.34704(8) 1.1743(2) 1.1112(3) 0.0293(4) C16 1 0.38186(7) 1.1009(2) 0.9833(3) 0.0255(4) H2 1 0.4806(8) 0.4540(26) 0.2631(43) 0.031 H03 1 0.4600(9) 0.4708(33) -0.0233(43) 0.038 H4 1 0.4369(9) 0.4059(27) 0.5574(38) 0.031 H5 1 0.3553(8) 0.3725(29) 0.7371(42) 0.031 H6 1 0.2813(9) 0.5024(27) 0.6257(40) 0.031 H7 1 0.2805(9) 0.6645(26) 0.3334(37) 0.031 H8 1 0.3584(9) 0.6919(27) 0.1687(42) 0.031 H91 1 0.3619(10) 0.9835(30) 0.4862(43) 0.038 H92 1 0.4067(9) 1.1051(29) 0.5472(42) 0.038 H93 1 0.4154(9) 0.9344(28) 0.4234(44) 0.038 H10 1 0.3905(9) 0.7729(25) 0.6951(38) 0.031 HN1 1 0.4772(10) 0.8192(31) 0.6951(44) 0.038 HN2 1 0.4652(10) 0.8532(32) 0.9008(49) 0.038 HN3 1 0.4732(9) 0.9913(32) 0.7864(45) 0.038 H12 1 0.3062(9) 0.8064(28) 0.8302(38) 0.031 H13 1 0.2476(10) 0.9304(23) 1.0513(39) 0.031 H14 1 0.2717(8) 1.1699(27) 1.2297(39) 0.031 H15 1 0.3572(9) 1.2694(26) 1.1754(40) 0.031 H16 1 0.4179(10) 1.1470(29) 0.9660(41) 0.038 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 O1 0.0280(6) -0.0029(5) -0.0006(5) 0.0219(6) 0.0033(5) 0.0201(6) O2 0.0248(5) -0.0009(5) -0.0038(5) 0.0268(6) 0.0015(5) 0.0185(6) C1 0.0179(6) 0.0023(5) 0.0013(6) 0.0208(7) -0.0004(7) 0.0165(8) C2 0.0243(8) 0.0017(6) 0.0006(7) 0.0184(7) -0.0018(6) 0.0175(8) O3 0.0432(7) -0.0012(6) 0.0006(6) 0.0337(7) -0.0068(6) 0.0194(6) C3 0.0204(7) -0.0017(6) -0.0020(6) 0.0167(7) -0.0027(6) 0.0201(8) C4 0.0311(9) -0.0027(7) -0.0020(8) 0.0242(8) 0.0033(8) 0.0263(9) C5 0.0509(12) -0.0112(9) 0.0100(10) 0.0332(10) 0.0022(9) 0.0313(10) C6 0.0313(9) -0.0120(8) 0.0177(10) 0.0396(10) -0.0113(10) 0.0486(14) C7 0.0238(8) 0.0016(8) -0.0004(9) 0.0369(10) -0.0135(10) 0.0508(13) C8 0.0255(8) 0.0031(7) -0.0046(8) 0.0272(8) -0.0019(8) 0.0284(9) C9 0.0279(8) 0.0045(7) -0.0039(7) 0.0293(9) 0.0007(8) 0.0173(8) C10 0.0206(7) -0.0019(6) -0.0030(6) 0.0230(7) 0.0007(7) 0.0179(8) N 0.0211(7) 0.0001(5) -0.0009(6) 0.0262(7) 0.0026(6) 0.0152(7) C11 0.0224(8) -0.0001(6) -0.0024(7) 0.0229(7) 0.0035(7) 0.0165(8) C12 0.0230(8) -0.0028(6) -0.0024(7) 0.0287(8) 0.0020(8) 0.0241(8) C13 0.0218(8) -0.0012(7) 0.0011(8) 0.0401(10) 0.0030(9) 0.0296(10) C14 0.0300(9) 0.0072(7) 0.0026(7) 0.0377(10) 0.0012(8) 0.0212(9) C15 0.0364(9) -0.0018(8) 0.0007(8) 0.0290(9) -0.0035(8) 0.0226(8) C16 0.0257(8) -0.0048(7) -0.0002(7) 0.0272(8) -0.0021(7) 0.0237(8) _cod_database_code 2003491