#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2000579.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_2000579 _journal_name_full 'Acta Cryst.' _journal_year 1992 _journal_volume C48 _journal_page_first 1909 _journal_page_last 1911 _publ_section_title ; Oxonium (R)-O-Acetylmandelate ; loop_ _publ_author_name 'Ferguson, George' 'Gallagher, John F.' 'Fullwood, Russell' 'Parker, David' _chemical_name_systematic ; Oxonium (R)-O-acetylmandelate ; _chemical_name_common ? _chemical_formula_moiety 'H3 O, C10 H9 O4 ' _chemical_formula_sum 'C10 H12 O5 ' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_weight 212.20 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _cell_length_a 7.6772(6) _cell_length_b 6.2628(5) _cell_length_c 12.4889(8) _cell_angle_alpha 90.0 _cell_angle_beta 104.879(6) _cell_angle_gamma 90.0 _cell_volume 580.34(7) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.00 _cell_measurement_theta_max 20.00 _cell_measurement_temperature 293 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.214 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 224 _exptl_absorpt_coefficient_mu 0.09 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 1.0000 _exptl_absorpt_correction_T_max 1.0000 _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Molybdenum K\a' _diffrn_radiation_wavelength 0.70930 _diffrn_radiation_source 'xray tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Nonius CAD-4 ' _diffrn_measurement_method '\q/2\q scan b/P/b ' _diffrn_reflns_number 2511 _diffrn_reflns_av_R_equivalents 0.005 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_theta_min 2.00 _diffrn_reflns_theta_max 26.91 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_reduction_process ? _diffrn_standards_number 3 _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0.0 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 4 0 1 2 4 3 1 2 _reflns_number_total 2426 _reflns_number_observed 1893 _reflns_observed_criterion 'Inet > 3.0\s(Inet)' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_R_factor_all 0.053 _refine_ls_R_factor_obs 0.039 _refine_ls_wR_factor_all 0.061 _refine_ls_wR_factor_obs 0.055 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.24 _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? _refine_ls_number_reflns 1893 _refine_ls_number_parameters 135 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme '1/[\s^2^(F)+0.0012F^2^]' _refine_ls_shift/esd_max <0.001 _refine_ls_shift/esd_mean ? _refine_diff_density_max 0.12 _refine_diff_density_min -0.18 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Rogers 1.00 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0.002 0.002 'International Tables Vol. IV Table 2.2B' H ? 0.000 0.000 'International Tables Vol. IV Table 2.2B' N ? 0.004 0.003 'International Tables Vol. IV Table 2.2B' O ? 0.008 0.006 'International Tables Vol. IV Table 2.2B' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol O(1) 0.72312(18) 0.24910 0.73775(12) 0.0457(7) Uani d . . O O(2) 0.4892(2) 0.0515(5) 0.65104(17) 0.0764(12) Uani d . . O O(3) 0.8681(2) 0.0492(4) 0.58554(12) 0.0470(8) Uani d . . O O(4) 0.8980(3) -0.2502(4) 0.68155(16) 0.0787(14) Uani d . . O O(W) 0.8487(2) -0.5338(4) 0.51118(15) 0.0603(10) Uani d . . O C(1) 0.8282(3) 0.0561(4) 0.76964(16) 0.0389(10) Uani d . . C C(2) 0.5539(3) 0.2254(5) 0.6789(2) 0.0531(13) Uani d . . C C(3) 0.4592(4) 0.4352(6) 0.6535(3) 0.0777(18) Uani d . . C C(4) 0.8652(3) -0.0576(4) 0.66919(18) 0.0426(11) Uani d . . C C(11) 1.0032(3) 0.1224(4) 0.84925(16) 0.0378(10) Uani d . . C C(12) 1.0803(3) 0.3199(4) 0.84185(19) 0.0477(11) Uani d . . C C(13) 1.2419(3) 0.3736(5) 0.9150(2) 0.0614(15) Uani d . . C C(14) 1.3269(3) 0.2329(6) 0.9968(2) 0.0617(14) Uani d . . C C(15) 1.2507(3) 0.0351(6) 1.0034(2) 0.0632(14) Uani d . . C C(16) 1.0890(3) -0.0198(5) 0.93026(19) 0.0496(12) Uani d . . C HOW(1) 0.728 -0.506 0.449 0.0707 Uiso d T 0.75 H HOW(2) 0.964 -0.512 0.480 0.0707 Uiso d T 0.75 H HOW(3) 0.847 -0.678 0.550 0.0707 Uiso d T 0.75 H HOW(4) 0.854 -0.420 0.580 0.0707 Uiso d T 0.75 H H(1) 0.766 -0.039 0.806 0.0484 Uiso calc RT . H H(3A) 0.339 0.412 0.611 0.0847 Uiso calc RT 0.5 H H(3B) 0.458 0.505 0.721 0.0847 Uiso calc RT 0.5 H H(3C) 0.520 0.522 0.612 0.0847 Uiso calc RT 0.5 H H(3D) 0.540 0.547 0.685 0.0847 Uiso calc RT 0.5 H H(3E) 0.420 0.454 0.576 0.0847 Uiso calc RT 0.5 H H(3F) 0.358 0.438 0.684 0.0847 Uiso calc RT 0.5 H H(12) 1.022 0.418 0.786 0.0562 Uiso calc RT . H H(13) 1.295 0.509 0.909 0.0702 Uiso calc RT . H H(14) 1.437 0.272 1.048 0.0692 Uiso calc RT . H H(15) 1.310 -0.064 1.058 0.0709 Uiso calc RT . H H(16) 1.037 -0.156 0.936 0.0593 Uiso calc RT . H