#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013937.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_2013937 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first o284 _journal_page_last o286 _publ_section_title ; Hydrogen-Bonded supramolecular motifs in 4,4'-bipyridinium 8-hydroxy-7-iodoquinoline-5-sulfonate dihydrate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Madhukar Hemamalini' 'Packianathan Thomas Muthiah' 'Gabriele Bocelli' 'Andrea Cantoni' _chemical_name_common 'Ferron 4,4'-bipyridinium dihydrate' _chemical_formula_moiety 'C10 H9 N2 1+, C9 H5 I N O4 S 1-, 2H2 O' _chemical_formula_sum 'C19 H18 I N3 O6 S' _chemical_formula_structural 'C10 H9 N2 1+, C9 H5 I N O4 S 1-, 2H2 O' _chemical_formula_iupac 'C10 H9 N2 1+, C9 H5 I N O4 S 1-, 2H2 O' _chemical_formula_weight 541.32 _symmetry_cell_setting 'Monoclinic' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 9.657(3) _cell_length_b 15.213(3) _cell_length_c 14.679(2) _cell_angle_alpha 90 _cell_angle_beta 106.01(3) _cell_angle_gamma 90 _cell_volume 2072.9(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.735 _diffrn_ambient_temperature 293 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_type_symbol I1 0.08594(4) 0.38215(2) 0.21492(3) 0.04140(10) Uani . . 1.000 I S2 0.27537(14) 0.02379(8) 0.25072(10) 0.0320(4) Uani . . 1.000 S O1 0.3959(5) 0.3968(2) 0.1775(4) 0.0483(14) Uani . . 1.000 O O2 0.3026(5) -0.0260(3) 0.1742(3) 0.0493(16) Uani . . 1.000 O O3 0.3712(5) 0.0013(3) 0.3429(3) 0.0448(12) Uani . . 1.000 O O4 0.1246(4) 0.0242(3) 0.2502(3) 0.0436(14) Uani . . 1.000 O N1 0.6050(5) 0.2779(3) 0.1862(3) 0.0376(16) Uani . . 1.000 N C2 0.7075(6) 0.2200(4) 0.1906(4) 0.0412(19) Uani . . 1.000 C C3 0.6962(6) 0.1316(4) 0.2090(4) 0.0397(19) Uani . . 1.000 C C4 0.5705(6) 0.0992(4) 0.2225(4) 0.0365(17) Uani . . 1.000 C C5 0.3167(5) 0.1352(3) 0.2293(4) 0.0290(16) Uani . . 1.000 C C6 0.2157(6) 0.1988(3) 0.2264(4) 0.0313(17) Uani . . 1.000 C C7 0.2421(6) 0.2881(3) 0.2109(4) 0.0317(17) Uani . . 1.000 C C8 0.3712(6) 0.3119(3) 0.1956(4) 0.0333(17) Uani . . 1.000 C C9 0.4790(5) 0.2479(3) 0.1990(4) 0.0296(17) Uani . . 1.000 C C10 0.4545(5) 0.1585(3) 0.2176(4) 0.0291(16) Uani . . 1.000 C N1A 0.4789(4) 0.2124(3) 0.4575(3) 0.0391(16) Uani . . 1.000 N N10A 1.2034(5) 0.2090(4) 0.4578(3) 0.0431(16) Uani . . 1.000 N C2A 0.5366(6) 0.2850(4) 0.4338(4) 0.042(2) Uani . . 1.000 C C3A 0.6773(6) 0.2862(4) 0.4316(4) 0.0368(17) Uani . . 1.000 C C4A 0.7612(5) 0.2105(3) 0.4550(4) 0.0298(16) Uani . . 1.000 C C5A 0.6987(6) 0.1366(4) 0.4815(4) 0.0383(19) Uani . . 1.000 C C6A 0.5560(6) 0.1393(4) 0.4821(5) 0.0418(19) Uani . . 1.000 C C7A 0.9151(5) 0.2099(4) 0.4541(4) 0.0308(16) Uani . . 1.000 C C8A 0.9803(6) 0.1342(4) 0.4341(4) 0.0395(19) Uani . . 1.000 C C9A 1.1231(6) 0.1360(4) 0.4368(4) 0.0429(19) Uani . . 1.000 C C11A 1.1404(6) 0.2823(4) 0.4756(5) 0.048(2) Uani . . 1.000 C C12A 0.9971(6) 0.2859(4) 0.4747(5) 0.0427(19) Uani . . 1.000 C O1W 0.3631(5) 0.0293(3) 0.0032(3) 0.0601(17) Uani . . 1.000 O O2W 0.9254(5) 0.4751(4) 0.5651(3) 0.0699(19) Uani . . 1.000 O H1 0.48290 0.40610 0.19290 0.0580 Uiso . R 1.000 H H2 0.79330 0.23980 0.18080 0.0500 Uiso . R 1.000 H H3 0.77350 0.09410 0.21220 0.0480 Uiso . R 1.000 H H4 0.56130 0.03970 0.23460 0.0440 Uiso . R 1.000 H H6 0.12710 0.18290 0.23480 0.0380 Uiso . R 1.000 H H1A 0.38960 0.21250 0.45690 0.0470 Uiso . R 1.000 H H2A 0.48090 0.33550 0.41850 0.0500 Uiso . R 1.000 H H3A 0.71700 0.33720 0.41460 0.0440 Uiso . R 1.000 H H5A 0.75220 0.08550 0.49880 0.0470 Uiso . R 1.000 H H6A 0.51350 0.08970 0.49990 0.0500 Uiso . R 1.000 H H8A 0.92770 0.08240 0.41930 0.0480 Uiso . R 1.000 H H9A 1.16590 0.08470 0.42330 0.0520 Uiso . R 1.000 H H11A 1.19510 0.33340 0.48930 0.0580 Uiso . R 1.000 H H12A 0.95640 0.33820 0.48770 0.0510 Uiso . R 1.000 H H11W 0.37790 -0.01050 0.05380 0.0480 Uiso . R 1.000 H H22W 0.96540 0.48350 0.63090 0.0480 Uiso . R 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 I1 0.0318(2) 0.0336(2) 0.0554(3) 0.0072(2) 0.0065(2) -0.0018(2) S2 0.0277(6) 0.0247(6) 0.0419(8) -0.0047(5) 0.0068(6) 0.0000(6) O1 0.037(2) 0.025(2) 0.082(3) -0.0042(17) 0.015(2) 0.001(2) O2 0.058(3) 0.035(2) 0.060(3) -0.006(2) 0.025(2) -0.010(2) O3 0.041(2) 0.037(2) 0.048(2) -0.0031(18) -0.0016(19) 0.0074(18) O4 0.0228(19) 0.041(2) 0.067(3) -0.0124(17) 0.0126(18) -0.004(2) N1 0.033(3) 0.031(2) 0.047(3) -0.0102(19) 0.008(2) -0.002(2) C2 0.027(3) 0.046(3) 0.052(4) -0.005(2) 0.013(3) 0.004(3) C3 0.024(3) 0.046(3) 0.048(4) 0.005(2) 0.008(2) -0.001(3) C4 0.027(3) 0.033(3) 0.046(3) 0.000(2) 0.004(2) -0.001(2) C5 0.021(2) 0.028(3) 0.034(3) -0.005(2) 0.001(2) 0.002(2) C6 0.025(3) 0.031(3) 0.037(3) -0.002(2) 0.007(2) 0.002(2) C7 0.026(3) 0.028(3) 0.037(3) 0.002(2) 0.002(2) -0.003(2) C8 0.030(3) 0.028(3) 0.038(3) -0.009(2) 0.003(2) -0.007(2) C9 0.026(3) 0.029(3) 0.032(3) -0.005(2) 0.005(2) -0.005(2) C10 0.023(2) 0.029(3) 0.032(3) -0.002(2) 0.002(2) -0.001(2) N1A 0.012(2) 0.058(3) 0.044(3) 0.000(2) 0.0021(18) -0.003(2) N10A 0.018(2) 0.064(3) 0.045(3) 0.000(2) 0.005(2) -0.001(3) C2A 0.021(3) 0.049(4) 0.050(4) 0.010(3) 0.002(2) 0.002(3) C3A 0.021(3) 0.037(3) 0.050(3) -0.001(2) 0.006(2) 0.004(3) C4A 0.014(2) 0.035(3) 0.038(3) 0.000(2) 0.003(2) -0.002(2) C5A 0.023(3) 0.036(3) 0.056(4) 0.004(2) 0.011(3) 0.002(3) C6A 0.024(3) 0.047(3) 0.054(4) -0.008(2) 0.010(3) -0.001(3) C7A 0.014(2) 0.039(3) 0.037(3) 0.000(2) 0.003(2) 0.002(2) C8A 0.022(3) 0.046(3) 0.050(4) -0.001(2) 0.009(2) -0.004(3) C9A 0.023(3) 0.057(4) 0.046(3) 0.013(3) 0.005(2) 0.001(3) C11A 0.026(3) 0.057(4) 0.058(4) -0.012(3) 0.008(3) -0.006(3) C12A 0.021(3) 0.042(3) 0.063(4) -0.001(2) 0.008(3) -0.004(3) O1W 0.040(3) 0.079(3) 0.059(3) -0.003(2) 0.010(2) 0.010(3) O2W 0.046(3) 0.095(4) 0.059(3) 0.012(3) -0.002(2) -0.019(3) 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 I1 C7 . . 2.091(5) yes S2 O2 . . 1.438(5) yes S2 O3 . . 1.454(5) yes S2 O4 . . 1.454(4) yes S2 C5 . . 1.789(5) yes O1 C8 . . 1.353(6) yes O1 H1 . . 0.8199 no O1W H11W . . 0.9382 no O2W H22W . . 0.9448 no N1 C9 . . 1.360(7) yes N1 C2 . . 1.313(8) yes N1A C2A . . 1.326(8) yes N1A C6A . . 1.332(8) yes N10A C9A . . 1.341(8) yes N10A C11A . . 1.330(8) yes N1A H1A . . 0.8600 no C2 C3 . . 1.382(9) no C3 C4 . . 1.374(9) no C4 C10 . . 1.425(8) no C5 C10 . . 1.433(7) no C5 C6 . . 1.366(7) no C6 C7 . . 1.412(7) no C7 C8 . . 1.375(8) no C8 C9 . . 1.416(7) no C9 C10 . . 1.420(7) no C2 H2 . . 0.9294 no C3 H3 . . 0.9304 no C4 H4 . . 0.9314 no C6 H6 . . 0.9295 no C2A C3A . . 1.368(9) no C3A C4A . . 1.395(8) no C4A C7A . . 1.490(7) no C4A C5A . . 1.382(8) no C5A C6A . . 1.381(9) no C7A C12A . . 1.387(8) no C7A C8A . . 1.382(8) no C8A C9A . . 1.369(9) no C11A C12A . . 1.381(9) no C2A H2A . . 0.9292 no C3A H3A . . 0.9295 no C5A H5A . . 0.9292 no C6A H6A . . 0.9302 no C8A H8A . . 0.9302 no C9A H9A . . 0.9297 no C11A H11A . . 0.9302 no C12A H12A . . 0.9302 no _cod_database_code 2013937