#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200709.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_2200709 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o933 _journal_page_last o936 _publ_section_title ; Intermolecular N---H...O hydrogen-bonding interactions in 5-fluorocytosinium salicylate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Prabakaran, P.' 'Murugesan, S.' 'Muthiah, P. Thomas' 'Bocelli, G.' 'Righi, L.' _chemical_name_common '5-fluorocytosinium salicylate' _chemical_formula_moiety 'C4 H5 F N3 O 1+, C7 H5 O3 1-' _chemical_formula_sum 'C11 H10 F N3 O4' _chemical_formula_iupac 'C4 H5 F N3 O 1+, C7 H5 O3 1-' _chemical_formula_weight 267.22 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 13.509(5) _cell_length_b 10.519(3) _cell_length_c 8.099(2) _cell_angle_alpha 90 _cell_angle_beta 101.540(15) _cell_angle_gamma 90 _cell_volume 1127.6(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.574 _diffrn_ambient_temperature 293(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_occupancy _atom_site_type_symbol O3 .07135(7) .47759(10) .79894(14) .0411(3) Uani 1.000 O O4 -.08899(8) .51316(11) .6807(2) .0505(4) Uani 1.000 O O5 -.22903(9) .36377(15) .7271(2) .0630(5) Uani 1.000 O C7 -.15615(12) .2994(2) .8345(2) .0442(5) Uani 1.000 C C8 -.1844(2) .1901(2) .9123(3) .0573(7) Uani 1.000 C C9 -.1133(2) .1213(2) 1.0227(3) .0602(7) Uani 1.000 C C10 -.0134(2) .1602(2) 1.0603(2) .0544(6) Uani 1.000 C C11 .01514(13) .2674(2) .9830(2) .0440(5) Uani 1.000 C C12 -.05457(11) .33791(14) .8671(2) .0374(5) Uani 1.000 C C13 -.02160(11) .45017(14) .7781(2) .0363(4) Uani 1.000 C F1 .48059(7) .43555(9) 1.14158(12) .0489(3) Uani 1.000 F O2 .20854(8) .16762(11) .7089(2) .0478(4) Uani 1.000 O N1 .24711(9) .34496(13) .8719(2) .0413(4) Uani 1.000 N N3 .37067(8) .19523(11) .8498(2) .0337(4) Uani 1.000 N N4 .53687(9) .22223(14) .9866(2) .0397(4) Uani 1.000 N C2 .27041(11) .23208(14) .8042(2) .0368(4) Uani 1.000 C C4 .44313(10) .26105(13) .9563(2) .0327(4) Uani 1.000 C C5 .41056(11) .37238(14) 1.0295(2) .0360(4) Uani 1.000 C C6 .31536(12) .41294(15) .9853(2) .0403(5) Uani 1.000 C H5 -.196(2) .435(3) .689(3) .102(9) Uiso 1.000 H H8 -.2514(2) .1638(2) .8894(3) .074(7) Uiso 1.000 H H9 -.1327(2) .0482(2) 1.0724(3) .067(6) Uiso 1.000 H H10 .0341(2) .1145(2) 1.1366(2) .068(6) Uiso 1.000 H H11 .08225(13) .2935(2) 1.0086(2) .051(5) Uiso 1.000 H H1 .17910 .38000 .84010 .084(7) Uiso 1.000 H H3 .39020 .12000 .80020 .051(5) Uiso 1.000 H H4A .5533(15) .146(2) .931(3) .065(6) Uiso 1.000 H H4B .5839(15) .2663(18) 1.059(2) .053(5) Uiso 1.000 H H6 .29551(12) .48731(15) 1.0317(2) .059(6) Uiso 1.000 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 O3 .0285(5) .0346(6) .0583(7) .0010(4) .0041(5) .0022(5) O4 .0320(6) .0436(7) .0718(8) .0019(5) .0009(5) .0129(6) O5 .0337(6) .0620(9) .0902(11) -.0051(6) .0047(6) .0059(8) C7 .0392(8) .0407(9) .0549(10) -.0022(7) .0149(7) -.0097(8) C8 .0559(11) .0513(11) .0715(12) -.0156(9) .0292(10) -.0126(9) C9 .0834(14) .0419(10) .0651(12) -.0037(10) .0386(11) .0017(9) C10 .0693(12) .0465(10) .0515(10) .0066(9) .0219(9) .0050(8) C11 .0464(9) .0414(9) .0455(9) .0048(7) .0126(7) -.0004(7) C12 .0375(8) .0319(8) .0443(8) .0006(6) .0115(6) -.0062(7) C13 .0299(7) .0318(8) .0455(8) .0024(6) .0037(6) -.0048(6) F1 .0470(5) .0464(6) .0488(5) -.0073(4) -.0010(4) -.0094(4) O2 .0286(5) .0458(7) .0619(7) -.0014(5) -.0081(5) -.0024(6) N1 .0289(6) .0370(7) .0555(8) .0057(5) .0026(6) .0045(6) N3 .0250(6) .0309(6) .0420(7) .0017(5) -.0008(5) .0000(5) N4 .0260(6) .0410(8) .0476(8) .0007(5) -.0032(5) -.0039(6) C2 .0259(7) .0372(8) .0446(8) .0009(6) .0005(6) .0067(7) C4 .0280(7) .0320(7) .0359(7) -.0017(5) .0012(5) .0052(6) C5 .0355(7) .0335(8) .0369(8) -.0042(6) .0020(6) .0008(6) C6 .0413(8) .0317(8) .0486(9) .0027(6) .0106(7) .0021(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag F1 C5 . . 1.348(2) yes O3 C13 . . 1.266(2) yes O4 C13 . . 1.266(2) yes O5 C7 . . 1.357(2) yes O5 H5 . . .95(3) no O2 C2 . . 1.223(2) yes N1 C6 . . 1.366(2) yes N1 C2 . . 1.371(2) yes N3 C2 . . 1.386(2) yes N3 C4 . . 1.358(2) yes N4 C4 . . 1.306(2) yes N1 H1 . . .9755 no N3 H3 . . .9485 no N4 H4B . . .902(18) no N4 H4A . . .97(2) no C7 C12 . . 1.404(2) no C7 C8 . . 1.400(3) no C8 C9 . . 1.379(3) no C9 C10 . . 1.385(4) no C10 C11 . . 1.382(3) no C11 C12 . . 1.402(2) no C12 C13 . . 1.497(2) no C8 H8 . . .929(4) no C9 H9 . . .930(3) no C10 H10 . . .931(3) no C11 H11 . . .930(3) no C4 C5 . . 1.422(2) no C5 C6 . . 1.334(2) no C6 H6 . . .930(2) no