#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011773.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_2011773 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 176 _journal_page_last 177 _publ_section_title ; 4-(1H-Benzimidazol-3-ium-2-yl)benzoate dihydrate ; _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _[local]_cod_cif_authors_sg_H-M 'C c' loop_ _publ_author_name 'Jian, Fangfang' 'Bei, Fengli' 'Yang, Xujie' 'Lu, Lude' 'Wang, Xin' 'Abdul Razak, Ibrahim' 'Shanmuga Sundara Raj, S.' 'Fun, Hoong-Kun' _chemical_formula_moiety 'C14 H10 N2 O2 , 2H2 O' _chemical_formula_sum 'C14 H14 N2 O4' _chemical_formula_weight 274.27 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 4.5541(2) _cell_length_b 16.3140(8) _cell_length_c 17.5245(9) _cell_angle_alpha 90.00 _cell_angle_beta 96.234(2) _cell_angle_gamma 90.00 _cell_volume 1294.29(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.408 _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_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N2 .5276(5) .26258(17) .14519(15) .0335(6) Uani d . 1 . . N O1 1.4317(6) .49797(19) -.07722(16) .0544(7) Uani d . 1 . . O O2 1.4672(6) .59464(18) .01262(17) .0554(7) Uani d . 1 . . O O1W .9502(6) .69114(18) .00665(16) .0517(7) Uani d D 1 . . O O2W 1.8698(7) .5413(2) -.15967(16) .0593(8) Uani d D 1 . . O N1 .6511(5) .34087(18) .24503(15) .0350(6) Uani d . 1 . . N C1 .3826(6) .2317(2) .20484(18) .0351(7) Uani d . 1 . . C C2 .1938(8) .1653(2) .2078(2) .0457(8) Uani d . 1 . . C H2A .1420 .1320 .1653 .055 Uiso calc R 1 . . H C3 .0862(8) .1516(3) .2783(2) .0525(10) Uani d . 1 . . C H3A -.0405 .1077 .2833 .063 Uiso calc R 1 . . H C4 .1644(8) .2021(3) .3412(2) .0546(10) Uani d . 1 . . C H4A .0875 .1906 .3871 .065 Uiso calc R 1 . . H C5 .3507(8) .2683(3) .3385(2) .0475(9) Uani d . 1 . . C H5A .4005 .3019 .3808 .057 Uiso calc R 1 . . H C6 .4598(7) .2815(2) .26800(18) .0380(8) Uani d . 1 . . C C7 .6851(6) .3278(2) .17099(18) .0313(7) Uani d . 1 . . C C8 .8679(6) .3777(2) .12518(16) .0310(6) Uani d . 1 . . C C9 .9271(8) .3509(2) .05292(19) .0417(8) Uani d . 1 . . C H9A .8532 .3009 .0340 .050 Uiso calc R 1 . . H C10 1.0959(8) .3988(2) .00925(19) .0412(8) Uani d . 1 . . C H10A 1.1345 .3805 -.0389 .049 Uiso calc R 1 . . H C11 1.2077(6) .4733(2) .03591(19) .0341(7) Uani d . 1 . . C C12 1.1456(8) .4997(2) .10781(19) .0433(8) Uani d . 1 . . C H12A 1.2178 .5501 .1263 .052 Uiso calc R 1 . . H C13 .9798(8) .4529(2) .15210(19) .0426(8) Uani d . 1 . . C H13A .9420 .4716 .2002 .051 Uiso calc R 1 . . H C14 1.3868(7) .5255(2) -.0130(2) .0392(8) Uani d . 1 . . C H1N2 .503(10) .237(3) .093(3) .066(13) Uiso d . 1 . . H H1N1 .730(12) .386(3) .279(3) .086(18) Uiso d . 1 . . H H1W1 1.105(14) .656(4) .005(5) .15(3) Uiso d D 1 . . H H2W1 .804(8) .656(2) .007(2) .052(12) Uiso d D 1 . . H H1W2 2.032(11) .519(4) -.145(4) .12(3) Uiso d D 1 . . H H2W2 1.739(10) .527(3) -.128(3) .078(16) Uiso d 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 N2 .0338(13) .0357(14) .0317(14) -.0038(11) .0076(11) .0013(12) O1 .0501(16) .0737(19) .0422(13) -.0125(13) .0175(11) .0041(13) O2 .0510(15) .0530(16) .0648(16) -.0167(13) .0182(12) .0037(14) O1W .0574(17) .0459(15) .0543(16) -.0161(14) .0175(13) -.0129(13) O2W .0465(15) .083(2) .0486(15) .0035(15) .0082(12) .0269(15) N1 .0333(13) .0449(16) .0269(12) -.0057(13) .0040(10) .0021(12) C1 .0300(14) .0427(18) .0336(16) .0013(13) .0078(12) .0079(14) C2 .0441(18) .0426(19) .050(2) -.0046(16) .0052(15) .0030(17) C3 .0433(19) .055(2) .061(2) -.0054(18) .0122(16) .017(2) C4 .045(2) .078(3) .042(2) -.001(2) .0117(15) .018(2) C5 .0458(18) .069(3) .0286(17) -.0008(18) .0080(13) .0059(17) C6 .0287(15) .052(2) .0331(16) -.0002(15) .0013(12) .0045(14) C7 .0260(13) .0342(16) .0333(16) -.0007(13) .0014(11) .0017(13) C8 .0270(14) .0369(17) .0294(15) -.0007(13) .0044(11) .0048(13) C9 .0452(18) .042(2) .0386(19) -.0123(16) .0093(14) -.0030(16) C10 .0436(17) .049(2) .0324(17) -.0075(17) .0126(13) -.0033(16) C11 .0238(13) .0407(18) .0378(16) -.0013(13) .0027(11) .0042(14) C12 .049(2) .0437(19) .0378(18) -.0157(16) .0071(14) -.0036(15) C13 .0487(19) .047(2) .0333(17) -.0142(17) .0106(14) -.0063(16) C14 .0293(16) .047(2) .0414(18) -.0056(15) .0044(13) .0088(16) 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 N2 C7 . 1.334(4) yes N2 C1 . 1.390(4) yes N2 H1N2 . .99(5) ? O1 C14 . 1.249(4) yes O2 C14 . 1.254(5) yes O1W H1W1 . .91(4) ? O1W H2W1 . .88(3) ? O2W H1W2 . .84(4) ? O2W H2W2 . .89(3) ? N1 C7 . 1.340(4) yes N1 C6 . 1.391(4) yes N1 H1N1 . .98(6) ? C1 C2 . 1.387(5) ? C1 C6 . 1.387(5) ? C2 C3 . 1.396(5) ? C2 H2A . .9300 ? C3 C4 . 1.391(6) ? C3 H3A . .9300 ? C4 C5 . 1.377(6) ? C4 H4A . .9300 ? C5 C6 . 1.398(4) ? C5 H5A . .9300 ? C7 C8 . 1.465(4) ? C8 C13 . 1.392(5) ? C8 C9 . 1.393(4) ? C9 C10 . 1.384(5) ? C9 H9A . .9300 ? C10 C11 . 1.379(5) ? C10 H10A . .9300 ? C11 C12 . 1.390(5) ? C11 C14 . 1.510(4) ? C12 C13 . 1.372(5) ? C12 H12A . .9300 ? C13 H13A . .9300 ?