data_2200008 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2005 _journal_volume 61 _journal_page_first o3589 _journal_page_last o3591 _publ_section_title ; 3-Hydroxypyridinium-1-acetate dihydrate ; loop_ _publ_author_name 'Zhu-Yan Zhang' 'Li-Hua Huo' 'Shan Gao' 'Jing-Gui Zhao' _chemical_formula_moiety 'C7 H7 N O3, 2H2 O' _chemical_formula_sum 'C7 H11 N O5' _chemical_formula_iupac 'C7 H7 N O3, 2H2 O' _chemical_formula_weight 189.17 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.9055(14) _cell_length_b 7.0086(14) _cell_length_c 10.074(2) _cell_angle_alpha 71.62(3) _cell_angle_beta 76.09(3) _cell_angle_gamma 71.93(3) _cell_volume 434.34(18) _cell_formula_units_Z 2 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.446 _diffrn_ambient_temperature 295(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 O1W 0.99046(19) 0.27444(19) 0.15643(16) 0.0705(4) Uani d D 1 . . O H1W1 0.904(3) 0.393(2) 0.131(3) 0.106 Uiso d D 1 . . H H1W2 1.105(2) 0.283(4) 0.099(2) 0.106 Uiso d D 1 . . H O2W 0.7696(2) 0.9840(2) 0.23527(14) 0.0701(4) Uani d D 1 . . O H2W1 0.839(3) 1.076(3) 0.208(3) 0.105 Uiso d D 1 . . H H2W2 0.664(3) 1.031(4) 0.193(3) 0.105 Uiso d D 1 . . H O1 0.43843(18) 0.19172(18) 1.08790(11) 0.0542(3) Uani d . 1 . . O O2 0.33578(18) 0.3908(2) 0.88503(15) 0.0727(4) Uani d . 1 . . O O3 0.7123(2) 0.82908(16) 0.50564(12) 0.0553(3) Uani d D 1 . . O H8 0.729(4) 0.878(3) 0.4151(11) 0.083 Uiso d D 1 . . H N1 0.71951(16) 0.32632(17) 0.73416(11) 0.0346(3) Uani d . 1 . . N C1 0.4677(2) 0.2776(2) 0.95851(15) 0.0408(3) Uani d . 1 . . C C2 0.6930(2) 0.2334(2) 0.88853(14) 0.0401(3) Uani d . 1 . . C H2A 0.7697 0.2877 0.9307 0.048 Uiso calc R 1 . . H H2B 0.7504 0.0842 0.9070 0.048 Uiso calc R 1 . . H C3 0.7063(2) 0.5302(2) 0.68688(14) 0.0368(3) Uani d . 1 . . C H3 0.6834 0.6082 0.7512 0.044 Uiso calc R 1 . . H C4 0.7265(2) 0.6261(2) 0.54320(14) 0.0371(3) Uani d . 1 . . C C5 0.7591(2) 0.5069(2) 0.44944(14) 0.0411(3) Uani d . 1 . . C H5 0.7739 0.5670 0.3523 0.049 Uiso calc R 1 . . H C6 0.7693(2) 0.2981(2) 0.50249(16) 0.0456(4) Uani d . 1 . . C H6 0.7904 0.2169 0.4404 0.055 Uiso calc R 1 . . H C7 0.7486(2) 0.2082(2) 0.64544(15) 0.0418(3) Uani d . 1 . . C H7 0.7546 0.0672 0.6806 0.050 Uiso calc R 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 O1W 0.0468(7) 0.0510(7) 0.0911(10) -0.0104(5) 0.0049(6) -0.0015(7) O2W 0.0853(10) 0.0688(8) 0.0540(7) -0.0382(7) -0.0172(7) 0.0099(6) O1 0.0621(7) 0.0656(7) 0.0387(5) -0.0297(6) 0.0114(5) -0.0201(5) O2 0.0382(6) 0.0876(10) 0.0714(8) 0.0046(6) -0.0055(6) -0.0150(7) O3 0.0762(8) 0.0370(6) 0.0502(6) -0.0189(5) -0.0124(6) -0.0019(5) N1 0.0313(5) 0.0354(6) 0.0334(5) -0.0068(4) -0.0020(4) -0.0076(4) C1 0.0415(7) 0.0401(7) 0.0430(7) -0.0132(6) 0.0033(6) -0.0185(6) C2 0.0390(7) 0.0412(7) 0.0330(6) -0.0086(6) -0.0031(5) -0.0037(5) C3 0.0388(7) 0.0366(7) 0.0369(7) -0.0105(5) -0.0038(5) -0.0127(5) C4 0.0343(6) 0.0355(7) 0.0393(7) -0.0103(5) -0.0051(5) -0.0058(5) C5 0.0400(7) 0.0498(8) 0.0318(6) -0.0127(6) -0.0042(5) -0.0083(6) C6 0.0504(8) 0.0477(8) 0.0427(7) -0.0119(7) -0.0025(6) -0.0216(6) C7 0.0451(7) 0.0339(7) 0.0449(7) -0.0090(6) -0.0031(6) -0.0124(6) 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 O1 C1 . 1.2475(18) yes O2 C1 . 1.230(2) yes O3 C4 . 1.3301(17) yes N1 C2 . 1.4746(17) yes N1 C3 . 1.3369(17) yes N1 C7 . 1.3422(19) yes C1 C2 . 1.525(2) yes C3 C4 . 1.3834(19) yes C4 C5 . 1.385(2) yes C5 C6 . 1.376(2) yes C6 C7 . 1.370(2) yes O3 H8 . 0.860(10) yes O1W H1W1 . 0.86(2) no O1W H1W2 . 0.87(2) no O2W H2W1 . 0.86(2) no O2W H2W2 . 0.86(2) no C2 H2A . 0.9700 no C2 H2B . 0.9700 no C3 H3 . 0.9300 no C5 H5 . 0.9300 no C6 H6 . 0.9300 no C7 H7 . 0.9300 no