#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2002981.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_2002981 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 1999 _journal_volume B55 _journal_page_first 617 _journal_page_last 625 _chemical_name_systematic ; (R,R)-Tartaric Acid Mono (N-Methylamide) Monohydrate ; _chemical_name_common ; (R,R)-Tartaric Acid Mono (N-Methylamide) Monohydrate ; _chemical_formula_moiety 'C5 H9 N1 O5,H2 O' _chemical_formula_sum 'C5 H11 N1 O6' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_weight 181.15 _chemical_melting_point ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 7.3010(10) _cell_length_b 7.658(2) _cell_length_c 13.855(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 774.6(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 36 _cell_measurement_theta_min 8.42 _cell_measurement_theta_max 14.825 _cell_measurement_temperature 293(2) _exptl_crystal_description 'prism' _exptl_crystal_colour 'transparent' _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 1.553 _exptl_crystal_density_meas 1.533 _exptl_crystal_density_method 'flotation in KI' _exptl_crystal_F_000 384 _exptl_absorpt_coefficient_mu 0.144 _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device KM-4 _diffrn_measurement_method theta-2theta _diffrn_reflns_number 2066 _diffrn_reflns_av_R_equivalents 0.0211 _diffrn_reflns_av_sigmaI/netI 0.0342 _diffrn_reflns_theta_min 2.94 _diffrn_reflns_theta_max 28.06 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_standards_number 2 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _reflns_number_total 1875 _reflns_number_observed 1485 _reflns_observed_criterion >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0587 _refine_ls_R_factor_obs 0.0310 _refine_ls_wR_factor_all 0.0839 _refine_ls_wR_factor_obs 0.0737 _refine_ls_goodness_of_fit_all 1.065 _refine_ls_goodness_of_fit_obs 1.063 _refine_ls_restrained_S_all 1.068 _refine_ls_restrained_S_obs 1.063 _refine_ls_number_reflns 1874 _refine_ls_number_parameters 129 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.0586P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_diff_density_max 0.183 _refine_diff_density_min -0.165 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.7(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_disorder_group _atom_site_type_symbol C1 0.2930(2) 0.4182(2) 0.41106(12) 0.0259(3) Uani d . 1 . C C2 0.5003(2) 0.4140(2) 0.40321(11) 0.0228(3) Uani d . 1 . C H2 0.5490(2) 0.3583(2) 0.45972(11) 0.027 Uiso d R 1 . H C3 0.5602(2) 0.3101(2) 0.31528(12) 0.0239(3) Uani d . 1 . C H3 0.5291(2) 0.1897(2) 0.32537(12) 0.029 Uiso d R 1 . H C4 0.7664(2) 0.3249(2) 0.30344(12) 0.0244(3) Uani d . 1 . C C40 1.0165(3) 0.3828(3) 0.19197(15) 0.0399(5) Uani d . 1 . C H401 1.0819(3) 0.4648(3) 0.23146(15) 0.048 Uiso d R 1 . H H402 1.0285(3) 0.4179(3) 0.12574(15) 0.048 Uiso d R 1 . H H403 1.0652(3) 0.2675(3) 0.20078(15) 0.048 Uiso d R 1 . H N4 0.8254(2) 0.3773(2) 0.21926(10) 0.0326(4) Uani d . 1 . N H4 0.7420(2) 0.4135(2) 0.17582(10) 0.039 Uiso d R 1 . H O1 0.2101(2) 0.5480(2) 0.43369(13) 0.0463(4) Uani d . 1 . O O2 0.5651(2) 0.5878(2) 0.40023(9) 0.0289(3) Uani d . 1 . O H2O 0.668(4) 0.601(4) 0.443(2) 0.070(8) Uiso d . 1 . H O3 0.4658(2) 0.3721(2) 0.23251(9) 0.0321(3) Uani d . 1 . O H3O 0.444(4) 0.284(4) 0.193(2) 0.075(9) Uiso d . 1 . H O4 0.8662(2) 0.2838(2) 0.37232(9) 0.0324(3) Uani d . 1 . O O10 0.2160(2) 0.2688(2) 0.39214(9) 0.0303(3) Uani d . 1 . O H10 0.088(5) 0.279(4) 0.377(3) 0.088(10) Uiso d . 1 . H O(W) 0.1486(2) 0.1173(2) 0.98452(10) 0.0358(3) Uani d . 1 . O H1W 0.047(4) 0.086(4) 1.005(2) 0.056(8) Uiso d . 1 . H H2W 0.138(5) 0.230(5) 0.969(3) 0.098(11) Uiso d . 1 . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.0232(8) 0.0306(9) 0.0240(8) 0.0014(7) -0.0001(6) 0.0001(7) C2 0.0219(7) 0.0246(8) 0.0218(7) 0.0011(6) -0.0025(6) 0.0000(6) C3 0.0192(7) 0.0253(8) 0.0270(8) 0.0009(6) -0.0024(7) -0.0023(6) C4 0.0208(8) 0.0232(8) 0.0294(8) 0.0009(6) 0.0012(6) -0.0044(7) C40 0.0295(9) 0.0530(12) 0.0371(10) -0.0018(9) 0.0075(8) 0.0070(9) N4 0.0238(8) 0.0443(9) 0.0296(8) 0.0010(7) 0.0000(6) 0.0033(7) O1 0.0257(7) 0.0388(8) 0.0744(11) 0.0029(6) 0.0065(7) -0.0184(7) O2 0.0253(6) 0.0257(6) 0.0358(7) -0.0029(5) -0.0058(5) -0.0049(5) O3 0.0278(7) 0.0423(8) 0.0262(6) 0.0034(6) -0.0062(5) -0.0059(6) O4 0.0203(6) 0.0462(7) 0.0309(6) 0.0019(6) -0.0017(5) 0.0048(5) O10 0.0219(6) 0.0306(6) 0.0384(7) -0.0012(5) -0.0007(5) 0.0013(5) O(W) 0.0307(7) 0.0369(8) 0.0398(7) 0.0012(7) -0.0033(6) 0.0097(6)