#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012403.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_2012403 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1447 _journal_page_last 1449 _publ_section_title ; Cinchoninium L-tartrate tetrahydrate ; loop_ _publ_author_name 'Puliti, Raffaella' 'Mattia, Carlo A.' 'De Fazio, Alessia' 'Ghiara, Maria R.' 'Mazzarella, Lelio' _chemical_formula_moiety 'C19 H23 N2 O +, C4 H5 O6 -, 4H2 O' _chemical_formula_sum 'C23 H36 N2 O11' _chemical_formula_iupac 'C19 H23 N2 O +, C4 H5 O6 -, 4H2 O' _chemical_formula_weight 516.54 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y+1/2,-z' _cell_length_a 12.802(7) _cell_length_b 7.0425(10) _cell_length_c 14.970(10) _cell_angle_alpha 90 _cell_angle_beta 107.44(3) _cell_angle_gamma 90 _cell_volume 1287.6(11) _cell_formula_units_Z 2 _cell_measurement_temperature 291 _exptl_crystal_density_diffrn 1.332 _diffrn_ambient_temperature 291 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_occupancy _atom_site_disorder_group _atom_site_type_symbol O1A .37406(15) 1.0 .04386(12) .0514(5) Uani . . . O O2A .34068(18) 1.0185(3) .18120(14) .0756(7) Uani . . . O O3A .35200(12) .6341(3) .20232(11) .0468(5) Uani . . . O O4A .56094(12) .7101(2) .18894(12) .0454(5) Uani . . . O O5A .39932(14) .3596(2) .04026(11) .0434(5) Uani . . . O O6A .55698(14) .3441(3) .15490(12) .0481(5) Uani . . . O O12 .80269(12) .8184(3) .27065(11) .0422(5) Uani . . . O N1 .71031(14) .4529(3) .32195(13) .0390(5) Uani . . . N N13 1.13715(15) .6244(4) .18754(15) .0531(7) Uani . . . N C1A .35839(17) .9267(3) .11926(16) .0390(7) Uani . . . C C2A .36457(16) .7106(3) .11979(15) .0357(6) Uani . . . C C3A .47478(15) .6484(3) .11094(14) .0322(6) Uani . . . C C4A .47871(17) .4318(3) .10335(15) .0353(6) Uani . . . C C2 .69065(19) .5921(4) .39195(16) .0457(7) Uani . . . C C3 .7681(2) .5474(4) .48896(16) .0549(8) Uani . . . C C4 .8617(2) .4221(4) .47665(18) .0526(8) Uani . . . C C5 .8125(3) .2269(4) .44253(19) .0587(9) Uani . . . C C6 .7099(2) .2539(4) .36053(18) .0518(8) Uani . . . C C7 .9046(2) .5116(4) .40160(17) .0502(8) Uani . . . C C8 .82054(16) .4829(4) .30602(15) .0384(6) Uani . . . C C9 .81849(16) .6380(4) .23423(15) .0370(5) Uani . . . C C10 .8101(3) .7288(5) .54176(19) .0731(12) Uani . . . C C11 .8213(4) .7655(5) .6256(2) .0880(15) Uani . . . C C14 1.1054(2) .7673(4) .2291(2) .0573(9) Uani . . . C C15 1.0019(2) .7775(4) .24359(18) .0492(8) Uani . . . C C16 .92782(17) .6336(4) .21191(15) .0391(7) Uani . . . C C17 .95699(17) .4801(4) .16229(14) .0399(7) Uani . . . C C18 .88653(19) .3273(4) .12187(16) .0476(7) Uani . . . C C19 .9248(2) .1802(5) .08043(19) .0596(9) Uani . . . C C20 1.0329(2) .1765(5) .07636(18) .0595(9) Uani . . . C C21 1.10103(19) .3230(5) .11130(17) .0554(8) Uani . . . C C22 1.06519(18) .4800(4) .15461(15) .0439(7) Uani . . . C O1W .66257(14) 1.0236(3) .13183(12) .0470(6) Uani . . . O O2W .4355(2) .3362(4) .33029(16) .0821(8) Uani . . . O O3W .4201(3) .5775(5) .47701(19) .1065(12) Uani . . . O O4W .5880(3) .4001(4) .62119(17) .1148(14) Uani . . . O H2 .65263 .47159 .26251 .0390 Uiso calc . . H H3 .61158 .58113 .39301 .0457 Uiso calc . . H H4 .70482 .72680 .37336 .0457 Uiso calc . . H H5 .72799 .47519 .52790 .0549 Uiso calc . . H H6 .92387 .41000 .53771 .0526 Uiso calc . . H H7 .79319 .15844 .49552 .0587 Uiso calc . . H H8 .86799 .14810 .42178 .0587 Uiso calc . . H H9 .70860 .15688 .30964 .0518 Uiso calc . . H H10 .64237 .23623 .38248 .0518 Uiso calc . . H H11 .97660 .44856 .40241 .0502 Uiso calc . . H H12 .91711 .65328 .41454 .0502 Uiso calc . . H H13 .84255 .36606 .27559 .0384 Uiso calc . . H H14 .75547 .61485 .17471 .0370 Uiso calc . . H H15 .83205 .83399 .50409 .0731 Uiso calc . . H H16 .85087 .89456 .65260 .0880 Uiso calc . . H H17 .80091 .66649 .66727 .0880 Uiso calc . . H H18 1.15854 .87716 .25215 .0573 Uiso calc . . H H19 .98215 .89122 .27749 .0492 Uiso calc . . H H20 .80749 .32687 .12361 .0476 Uiso calc . . H H21 .87342 .07076 .05187 .0596 Uiso calc . . H H22 1.06001 .06325 .04705 .0595 Uiso calc . . H H23 1.17889 .32132 .10662 .0554 Uiso calc . . H H4A .30231 .66219 .06455 .0357 Uiso calc . . H H5A .48422 .70836 .05181 .0322 Uiso calc . . H H1 .77397 .90830 .21914 .0422 Uiso calc . . H H1A .35745 1.13504 .04776 .0514 Uiso calc . . H H2A .27353 .64705 .19442 .0468 Uiso calc . . H H3A .60292 .80917 .16901 .0454 Uiso calc . . H H1W .63673 .99689 .06452 .0470 Uiso calc . . H H2W .63931 1.15129 .14373 .0470 Uiso calc . . H H3W .40983 .20971 .30620 .0821 Uiso calc . . H H4W .40232 .42921 .28132 .0821 Uiso calc . . H H5W .46750 .55200 .54059 .1065 Uiso calc . . H H6W .42033 .45741 .44402 .1065 Uiso calc . . H H7W .60939 .35346 .68583 .1148 Uiso calc . . H H8W .58398 .28514 .58339 .1148 Uiso calc . . 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 O1A .0790(9) .0202(7) .0631(8) .0022(7) .0337(7) .0031(7) O2A .1252(12) .0379(10) .0902(10) .0119(10) .0725(7) -.0058(9) O3A .0470(6) .0423(9) .0626(8) .0010(7) .0336(5) .0105(7) O4A .0356(7) .0329(8) .0641(9) -.0038(7) .0095(7) -.0001(8) O5A .0589(8) .0238(7) .0471(7) -.0010(7) .0153(6) -.0002(7) O6A .0603(8) .0284(8) .0550(8) .0127(7) .0163(7) -.0011(7) O12 .0441(7) .0356(8) .0505(7) .0061(7) .0199(5) .0018(7) N1 .0386(7) .0385(10) .0452(8) -.0013(8) .0205(6) -.0009(8) N13 .0442(8) .0589(13) .0665(10) .0009(9) .0321(7) .0105(10) C1A .0385(9) .0260(10) .0591(11) .0024(8) .0245(7) -.0019(9) C2A .0381(9) .0231(10) .0521(10) -.0010(8) .0228(7) .0020(8) C3A .0323(8) .0244(10) .0447(9) -.0020(7) .0187(6) .0026(8) C4A .0436(9) .0264(10) .0399(9) .0039(8) .0187(7) .0007(8) C2 .0519(10) .0447(14) .0504(10) .0034(10) .0304(7) -.0013(10) C3 .0838(14) .0460(15) .0439(10) -.0090(13) .0329(9) -.0042(10) C4 .0609(13) .0528(15) .0449(11) -.0043(12) .0170(10) .0094(11) C5 .0854(17) .0385(14) .0568(13) .0026(13) .0285(11) .0103(11) C6 .0692(14) .0344(13) .0582(12) -.0097(11) .0291(10) -.0011(10) C7 .0426(10) .0586(15) .0498(11) .0027(11) .0144(9) .0122(12) C8 .0329(8) .0391(12) .0486(10) .0052(8) .0205(7) .0040(9) C9 .0356(8) .0368(11) .0435(9) .0036(9) .0195(7) .0030(9) C10 .128(3) .0491(17) .0420(12) -.0019(17) .0258(13) -.0126(12) C11 .149(3) .065(2) .0493(14) -.015(2) .0294(16) -.0208(14) C14 .0509(11) .0482(15) .0826(15) -.0085(10) .0349(10) .0016(13) C15 .0488(11) .0385(13) .0685(13) -.0050(10) .0300(9) .0008(11) C16 .0360(8) .0427(12) .0428(9) .0034(9) .0184(7) .0068(9) C17 .0402(9) .0462(13) .0392(9) .0015(9) .0208(7) .0042(9) C18 .0463(10) .0531(14) .0472(10) -.0013(12) .0197(8) -.0046(11) C19 .0664(14) .0574(17) .0580(13) .0007(14) .0231(10) -.0152(13) C20 .0704(13) .0605(17) .0564(12) .0136(13) .0323(9) -.0076(12) C21 .0547(10) .0677(17) .0542(11) .0173(12) .0323(8) .0044(13) C22 .0439(9) .0512(14) .0439(9) .0063(10) .0243(7) .0084(10) O1W .0591(8) .0311(8) .0488(8) .0097(7) .0131(7) -.0016(7) O2W .1006(14) .0712(14) .0781(12) .0076(14) .0324(10) .0021(13) O3W .136(2) .100(2) .0865(14) .0033(18) .0371(14) -.0259(15) O4W .194(3) .092(2) .0579(12) -.0093(19) .0371(14) .0161(12) 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 O1A C1A . 1.310(3) yes O1A H1A . .980 no O2A C1A . 1.206(3) yes O3A C2A . 1.401(3) no O3A H2A . .980 no O4A C3A . 1.413(2) no O4A H3A . .980 no O5A C4A . 1.268(3) yes O6A C4A . 1.232(3) yes O12 C9 . 1.421(3) yes O12 H1 . .980 no N1 C2 . 1.510(3) yes N1 C6 . 1.516(3) yes N1 C8 . 1.515(3) yes N1 H2 . .980 no N13 C14 . 1.310(4) yes N13 C22 . 1.362(3) yes C1A C2A . 1.524(3) no C2A C3A . 1.521(3) no C2A H4A . 1.020 no C3A C4A . 1.532(3) no C3A H5A . 1.020 no C2 C3 . 1.526(3) no C2 H3 . 1.020 no C2 H4 . 1.020 no C3 C4 . 1.543(4) no C3 C10 . 1.514(4) yes C3 H5 . 1.020 no C4 C5 . 1.535(4) no C4 C7 . 1.527(4) no C4 H6 . 1.020 no C5 C6 . 1.518(4) no C5 H7 . 1.020 no C5 H8 . 1.020 no C6 H9 . 1.020 no C6 H10 . 1.020 no C7 C8 . 1.524(3) no C7 H11 . 1.020 no C7 H12 . 1.020 no C8 C9 . 1.527(3) yes C8 H13 . 1.020 no C9 C16 . 1.534(3) yes C9 H14 . 1.020 no C10 C11 . 1.247(5) yes C10 H15 . 1.020 no C11 H16 . 1.020 no C11 H17 . 1.020 no C14 C15 . 1.406(4) yes C14 H18 . 1.020 no C15 C16 . 1.372(3) yes C15 H19 . 1.020 no C16 C17 . 1.424(4) yes C17 C18 . 1.418(4) yes C17 C22 . 1.424(3) yes C18 C19 . 1.371(4) yes C18 H20 . 1.020 no C19 C20 . 1.404(4) yes C19 H21 . 1.020 no C20 C21 . 1.351(4) yes C20 H22 . 1.020 no C21 C22 . 1.425(4) yes C21 H23 . 1.020 no O1W H1W . .980 no O1W H2W . .980 no O2W H3W . .980 no O2W H4W . .980 no O3W H5W . .980 no O3W H6W . .980 no O4W H7W . .980 no O4W H8W . .980 no