#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200506.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_2200506 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o630 _journal_page_last o632 _publ_section_title ; Morpholinium 5-chloro-2-nitrobenzoate ; loop_ _publ_author_name 'Hiroyuki Ishida' 'Bilkish Rahman' 'Setsuo Kashino' _chemical_formula_moiety 'C4 H10 N O 1+, C7 H3 Cl N O4 1-' _chemical_formula_sum 'C11 H13 Cl N2 O5' _chemical_formula_iupac 'C4 H10 N O 1+, C7 H3 Cl N O4 1-' _chemical_formula_weight 288.69 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' 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 10.6482(15) _cell_length_b 5.9079(12) _cell_length_c 21.084(3) _cell_angle_alpha 90 _cell_angle_beta 102.722(10) _cell_angle_gamma 90 _cell_volume 1293.8(3) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.482 _diffrn_ambient_temperature 298 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy Cl 1.15180(6) .51623(16) .20486(4) .0733(3) Uani d ? . 1.000 O1 .71434(17) .1900(4) .04790(9) .0652(6) Uani d ? . 1.000 O2 .59263(15) .2039(3) .12135(8) .0512(5) Uani d ? . 1.000 O3 .53246(16) .6782(3) .09021(9) .0533(5) Uani d ? . 1.000 O4 .54071(17) .7205(4) .19264(9) .0676(7) Uani d ? . 1.000 O5 .09276(16) .2138(4) .05282(9) .0593(6) Uani d ? . 1.000 N1 .59015(19) .6798(4) .14677(10) .0438(6) Uani d ? . 1.000 N2 .35291(19) .0935(4) .05658(10) .0389(6) Uani d ? . 1.000 C1 .7737(2) .4405(4) .13564(10) .0317(6) Uani d ? . 1.000 C2 .7294(2) .6321(4) .16144(10) .0352(6) Uani d ? . 1.000 C3 .8090(3) .7874(5) .19918(12) .0458(8) Uani d ? . 1.000 C4 .9397(3) .7502(5) .21209(13) .0513(8) Uani d ? . 1.000 C5 .9861(2) .5619(5) .18731(11) .0432(7) Uani d ? . 1.000 C6 .9059(2) .4086(4) .14874(11) .0389(7) Uani d ? . 1.000 C7 .6844(2) .2622(4) .09767(11) .0382(7) Uani d ? . 1.000 C8 .2824(3) .0022(6) .10408(14) .0529(9) Uani d ? . 1.000 C9 .1407(3) -.0036(6) .07399(17) .0613(10) Uani d ? . 1.000 C10 .1564(3) .2956(6) .00470(14) .0541(9) Uani d ? . 1.000 C11 .2989(3) .3179(5) .03186(15) .0511(9) Uani d ? . 1.000 H1 .774(2) .908(4) .2139(10) .039(7) Uiso d ? . 1.000 H2 .996(2) .846(4) .2371(11) .049(7) Uiso d ? . 1.000 H3 .939(2) .274(4) .1336(10) .039(6) Uiso d ? . 1.000 H4 .448(3) .109(5) .0777(12) .074(8) Uiso d ? . 1.000 H5 .342(2) -.004(4) .0237(12) .050(7) Uiso d ? . 1.000 H6 .301(2) .108(5) .1410(12) .067(8) Uiso d ? . 1.000 H7 .318(3) -.152(5) .1192(13) .075(9) Uiso d ? . 1.000 H8 .094(3) -.052(5) .1049(13) .086(9) Uiso d ? . 1.000 H9 .122(3) -.120(5) .0363(14) .078(9) Uiso d ? . 1.000 H10 .123(2) .449(5) -.0065(12) .070(8) Uiso d ? . 1.000 H11 .138(2) .194(4) -.0350(11) .054(7) Uiso d ? . 1.000 H12 .317(3) .420(5) .0702(13) .072(9) Uiso d ? . 1.000 H13 .345(2) .372(5) -.0022(12) .067(8) Uiso d ? . 1.000 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 Cl .0376(3) .1031(7) .0715(5) -.0035(4) -.0048(3) -.0109(5) O1 .0681(12) .0687(14) .0588(12) -.0133(11) .0140(10) -.0336(11) O2 .0406(10) .0476(11) .0631(12) -.0115(9) .0064(9) -.0029(10) O3 .0462(10) .0547(12) .0531(11) .0110(9) -.0017(8) -.0074(10) O4 .0661(12) .0817(15) .0637(12) .0221(12) .0331(10) .0018(12) O5 .0416(10) .0778(15) .0626(12) .0162(10) .0204(9) .0077(11) N1 .0457(12) .0347(12) .0522(13) .0064(10) .0133(11) -.0018(11) N2 .0351(11) .0411(13) .0418(12) -.0031(10) .0114(9) -.0112(11) C1 .0389(12) .0277(13) .0278(11) -.0002(10) .0058(9) -.0006(10) C2 .0391(12) .0345(14) .0318(12) .0003(11) .0072(10) .0006(11) C3 .0597(17) .0353(15) .0421(14) .0014(14) .0101(12) -.0100(13) C4 .0532(16) .0491(19) .0449(16) -.0143(15) -.0039(12) -.0106(14) C5 .0392(12) .0502(16) .0365(13) -.0053(12) .0009(10) .0009(12) C6 .0397(13) .0370(15) .0390(14) .0022(12) .0064(11) -.0009(12) C7 .0399(13) .0254(13) .0439(15) .0059(11) -.0027(11) -.0013(11) C8 .0468(14) .065(2) .0504(17) .0073(16) .0174(13) .0104(17) C9 .0428(14) .070(2) .077(2) .0010(17) .0264(15) .016(2) C10 .0492(16) .060(2) .0524(18) .0098(15) .0103(13) .0050(17) C11 .0507(16) .0456(17) .0581(18) -.0038(14) .0147(14) .0030(16) 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 Cl C5 . . 1.742(3) yes O1 C7 . . 1.238(3) yes O2 C7 . . 1.240(3) yes O3 N1 . . 1.215(3) yes O4 N1 . . 1.222(3) yes N1 C2 . . 1.474(3) yes C1 C2 . . 1.383(3) yes C1 C6 . . 1.387(3) yes C1 C7 . . 1.523(3) yes C2 C3 . . 1.377(4) yes C3 C4 . . 1.376(4) yes C3 H1 . . .89(2) no C4 C5 . . 1.367(4) yes C4 H2 . . .91(3) no C5 C6 . . 1.380(4) yes C6 H3 . . .95(2) no O5 C9 . . 1.417(4) yes O5 C10 . . 1.423(3) yes N2 C8 . . 1.479(3) yes N2 C11 . . 1.492(4) yes N2 H4 . . 1.02(3) no N2 H5 . . .89(3) no C8 C9 . . 1.503(4) yes C8 H6 . . .98(3) no C8 H7 . . 1.01(3) no C9 H8 . . .95(3) no C9 H9 . . 1.04(3) no C10 C11 . . 1.505(4) yes C10 H10 . . .98(3) no C10 H11 . . 1.01(3) no C11 H12 . . .99(3) no C11 H13 . . 1.01(3) no