#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2202387.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_2202387 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2003 _journal_volume 59 _journal_page_first o1715 _journal_page_last o1716 _publ_section_title ; Cinchonidinium (R,R)-tartrate monohydrate ; _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _[local]_cod_cif_authors_sg_H-M 'C 2' loop_ _publ_author_name 'Ryttersgaard, Carsten' 'Larsen, Sine' _chemical_name_common 'Cinchonidinium (R,R)-tartrate' _chemical_formula_moiety 'C19 H23 N2 O 1+, 0.5C4 H4 O6 2-, H2 O' _chemical_formula_sum 'C21 H27 N2 O5' _chemical_formula_iupac 'C19 H23 N2 O 1+, 0.5C4 H4 O6 2-, H2 O' _chemical_formula_weight 387.45 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 19.972(3) _cell_length_b 6.509(3) _cell_length_c 15.472(3) _cell_angle_alpha 90.00 _cell_angle_beta 106.874(13) _cell_angle_gamma 90.00 _cell_volume 1924.6(10) _cell_formula_units_Z 4 _cell_measurement_temperature 122(2) _exptl_crystal_density_diffrn 1.337 _diffrn_ambient_temperature 122(2) 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 0.40463(6) 0.3420(2) -0.00111(8) 0.0168(2) Uani d . 1 . C O1 0.36798(4) 0.19686(14) -0.04606(6) 0.0212(2) Uani d . 1 . O O2 0.38253(5) 0.5148(2) 0.01074(6) 0.0234(2) Uani d . 1 . O C2 0.48328(6) 0.3019(2) 0.03907(8) 0.0160(2) Uani d . 1 . C H2 0.4910(8) 0.166(3) 0.0714(11) 0.021(4) Uiso d . 1 . H O3 0.51430(5) 0.4535(2) 0.10391(6) 0.0233(2) Uani d . 1 . O HO3 0.4882(12) 0.549(4) 0.0949(16) 0.051(7) Uiso d . 1 . H C9 0.32208(6) 0.4950(2) 0.67074(8) 0.0182(2) Uani d . 1 . C C10 0.35884(6) 0.3236(2) 0.64901(8) 0.0207(3) Uani d . 1 . C C11 0.38840(6) 0.1636(2) 0.71034(9) 0.0236(3) Uani d . 1 . C H11 0.3837(10) 0.170(3) 0.7723(13) 0.041(5) Uiso d . 1 . H C12 0.42210(7) 0.0015(3) 0.68458(11) 0.0303(3) Uani d . 1 . C H12 0.4416(11) -0.113(4) 0.7291(14) 0.046(6) Uiso d . 1 . H C13 0.42833(7) -0.0078(3) 0.59600(12) 0.0357(4) Uani d . 1 . C H13 0.4529(10) -0.124(3) 0.5793(13) 0.038(5) Uiso d . 1 . H C14 0.40093(8) 0.1454(3) 0.53554(10) 0.0350(4) Uani d . 1 . C H14 0.4049(9) 0.147(3) 0.4771(12) 0.034(5) Uiso d . 1 . H C15 0.36560(7) 0.3144(2) 0.55973(9) 0.0261(3) Uani d . 1 . C N1 0.33936(6) 0.4614(2) 0.49581(7) 0.0321(3) Uani d . 1 . N C16 0.30656(7) 0.6171(3) 0.51960(9) 0.0305(3) Uani d . 1 . C H16 0.2882(11) 0.727(4) 0.4726(14) 0.046(6) Uiso d . 1 . H C17 0.29636(7) 0.6412(2) 0.60567(9) 0.0240(3) Uani d . 1 . C H17 0.2724(10) 0.761(3) 0.6176(12) 0.030(5) Uiso d . 1 . H C18 0.30834(6) 0.5116(2) 0.76227(8) 0.0169(2) Uani d . 1 . C H18 0.3498(8) 0.461(3) 0.8088(10) 0.014(3) Uiso d . 1 . H O18 0.29262(5) 0.71674(14) 0.78136(6) 0.0218(2) Uani d . 1 . O HO18 0.3343(11) 0.773(3) 0.8182(14) 0.042(6) Uiso d . 1 . H C19 0.24594(6) 0.3711(2) 0.75904(7) 0.0157(2) Uani d . 1 . C H19 0.2561(8) 0.240(3) 0.7349(11) 0.019(4) Uiso d . 1 . H C20 0.17458(6) 0.4581(2) 0.70350(8) 0.0194(2) Uani d . 1 . C H20A 0.1621(9) 0.396(3) 0.6421(12) 0.028(4) Uiso d . 1 . H H20B 0.1795(10) 0.609(3) 0.6954(12) 0.032(5) Uiso d . 1 . H C21 0.11972(6) 0.4111(2) 0.75237(8) 0.0200(3) Uani d . 1 . C H21 0.0733(9) 0.452(3) 0.7135(10) 0.021(4) Uiso d . 1 . H C22 0.13710(7) 0.5347(3) 0.84042(10) 0.0279(3) Uani d . 1 . C H22A 0.1034(10) 0.495(3) 0.8755(12) 0.037(5) Uiso d . 1 . H H22B 0.1305(11) 0.692(4) 0.8235(14) 0.049(6) Uiso d . 1 . H C23 0.21260(7) 0.4864(2) 0.89655(8) 0.0215(3) Uani d . 1 . C H23A 0.2140(10) 0.434(3) 0.9576(13) 0.036(5) Uiso d . 1 . H H23B 0.2430(9) 0.597(3) 0.8986(12) 0.029(4) Uiso d . 1 . H N2 0.24091(5) 0.3155(2) 0.85177(7) 0.0163(2) Uani d . 1 . N HN2 0.2898(11) 0.277(3) 0.8932(13) 0.043(5) Uiso d . 1 . H C24 0.19405(6) 0.1303(2) 0.84168(8) 0.0195(2) Uani d . 1 . C H24A 0.2189(9) 0.024(3) 0.8183(11) 0.027(4) Uiso d . 1 . H H24B 0.1903(9) 0.099(3) 0.9014(12) 0.031(5) Uiso d . 1 . H C25 0.12091(6) 0.1809(2) 0.77616(8) 0.0195(2) Uani d . 1 . C H25 0.0852(9) 0.164(3) 0.8084(11) 0.024(4) Uiso d . 1 . H C26 0.10192(8) 0.0471(2) 0.69356(9) 0.0268(3) Uani d . 1 . C H26 0.1381(9) 0.041(3) 0.6593(12) 0.031(5) Uiso d . 1 . H C27 0.04246(10) -0.0529(3) 0.6656(2) 0.0489(5) Uani d . 1 . C H27A 0.0075(13) -0.049(4) 0.7001(15) 0.055(6) Uiso d . 1 . H H27B 0.0312(13) -0.128(4) 0.6114(16) 0.059(7) Uiso d . 1 . H OW1 -0.08610(6) 0.3448(2) -0.10042(8) 0.0349(3) Uani d . 1 . O HW1A -0.1005(11) 0.444(4) -0.0757(14) 0.043(6) Uiso d . 1 . H HW1B -0.0884(18) 0.245(7) -0.062(2) 0.106(12) 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 0.0137(5) 0.0229(6) 0.0147(5) 0.0004(5) 0.0058(4) 0.0039(4) O1 0.0139(4) 0.0213(4) 0.0247(4) -0.0017(3) 0.0000(3) 0.0029(4) O2 0.0199(4) 0.0259(5) 0.0253(4) 0.0053(4) 0.0079(3) -0.0034(4) C2 0.0129(5) 0.0192(6) 0.0153(5) -0.0015(4) 0.0031(4) 0.0013(4) O3 0.0195(4) 0.0309(5) 0.0192(4) -0.0040(4) 0.0053(3) -0.0077(4) C9 0.0141(5) 0.0233(6) 0.0159(5) -0.0067(5) 0.0026(4) -0.0001(5) C10 0.0139(5) 0.0285(7) 0.0194(5) -0.0071(5) 0.0045(4) -0.0041(5) C11 0.0158(6) 0.0265(7) 0.0283(6) -0.0038(5) 0.0062(5) -0.0024(5) C12 0.0178(6) 0.0291(7) 0.0434(8) -0.0032(6) 0.0081(5) -0.0080(7) C13 0.0221(6) 0.0377(9) 0.0491(9) -0.0073(6) 0.0132(6) -0.0222(8) C14 0.0244(7) 0.0533(10) 0.0293(7) -0.0145(7) 0.0109(6) -0.0213(7) C15 0.0184(6) 0.0395(8) 0.0207(6) -0.0123(6) 0.0060(5) -0.0091(6) N1 0.0252(6) 0.0531(8) 0.0180(5) -0.0145(6) 0.0062(4) -0.0032(5) C16 0.0250(7) 0.0438(9) 0.0201(6) -0.0106(6) 0.0027(5) 0.0063(6) C17 0.0203(6) 0.0295(7) 0.0203(6) -0.0051(5) 0.0027(5) 0.0043(5) C18 0.0156(5) 0.0179(6) 0.0162(5) -0.0004(5) 0.0030(4) -0.0001(4) O18 0.0216(4) 0.0170(4) 0.0252(5) -0.0009(3) 0.0040(4) -0.0022(3) C19 0.0148(5) 0.0190(6) 0.0127(5) 0.0012(4) 0.0029(4) 0.0016(4) C20 0.0144(5) 0.0235(6) 0.0171(5) -0.0009(5) -0.0007(4) 0.0033(5) C21 0.0133(5) 0.0245(7) 0.0200(6) 0.0027(4) 0.0015(5) -0.0022(5) C22 0.0203(6) 0.0336(8) 0.0264(7) 0.0066(6) 0.0015(5) -0.0103(6) C23 0.0183(6) 0.0283(7) 0.0173(5) 0.0019(5) 0.0042(4) -0.0058(5) N2 0.0137(4) 0.0213(5) 0.0138(4) -0.0002(4) 0.0037(4) 0.0005(4) C24 0.0147(6) 0.0230(6) 0.0202(6) -0.0027(5) 0.0045(4) 0.0033(5) C25 0.0133(5) 0.0265(7) 0.0189(5) -0.0025(5) 0.0051(4) 0.0007(5) C26 0.0272(7) 0.0245(7) 0.0250(6) -0.0030(5) 0.0018(5) 0.0000(5) C27 0.0346(9) 0.0388(9) 0.0615(11) -0.0073(8) -0.0048(8) -0.0168(9) OW1 0.0329(5) 0.0208(5) 0.0440(6) -0.0011(5) -0.0001(5) -0.0056(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 O2 . 1.241(2) ? C1 O1 . 1.271(2) ? C1 C2 . 1.535(2) ? C2 O3 . 1.4156(15) ? C2 C2 2_655 1.542(2) ? C9 C17 . 1.372(2) ? C9 C10 . 1.428(2) ? C9 C18 . 1.523(2) ? C10 C11 . 1.417(2) ? C10 C15 . 1.428(2) ? C11 C12 . 1.371(2) ? C12 C13 . 1.413(2) ? C13 C14 . 1.368(3) ? C14 C15 . 1.414(2) ? C15 N1 . 1.367(2) ? N1 C16 . 1.316(2) ? C16 C17 . 1.413(2) ? C18 O18 . 1.422(2) ? C18 C19 . 1.535(2) ? C19 N2 . 1.5111(14) ? C19 C20 . 1.543(2) ? C20 C21 . 1.532(2) ? C21 C22 . 1.533(2) ? C21 C25 . 1.541(2) ? C22 C23 . 1.538(2) ? C23 N2 . 1.505(2) ? N2 C24 . 1.506(2) ? C24 C25 . 1.553(2) ? C25 C26 . 1.501(2) ? C26 C27 . 1.312(2) ? _cod_database_code 2202387