#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012391.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_2012391 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1443 _journal_page_last 1446 _publ_section_title ; The 143 and 300 K polymorphs of hexamethylenetetraminium 2,4-dinitrophenolate monohydrate ; _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _[local]_cod_cif_authors_sg_H-M 'P 21/m' loop_ _publ_author_name 'Anwar Usman' 'Suchada Chantrapromma' 'Hoong-Kun Fun' _chemical_formula_moiety 'C6 H13 N4 1+, C6 H3 N2 O5 1-, H2 O' _chemical_formula_sum 'C12 H18 N6 O6' _chemical_formula_iupac 'C6 H13 N4 1+, C6 H3 N2 O5 1-, H2 O' _chemical_formula_weight 342.32 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 7.8610(5) _cell_length_b 6.5980(4) _cell_length_c 14.4339(9) _cell_angle_alpha 90.00 _cell_angle_beta 94.9150(10) _cell_angle_gamma 90.00 _cell_volume 745.89(8) _cell_formula_units_Z 2 _cell_measurement_temperature 300(2) _exptl_crystal_density_diffrn 1.524 _diffrn_ambient_temperature 300(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 N1 .3354(3) .2500 .24704(13) .0402(5) Uani d S 1 . . N N2 .0558(2) .2500 .53083(13) .0432(6) Uani d S 1 . . N N3 .7478(2) .7500 .20852(12) .0325(5) Uani d S 1 . . N H1N3 .727(4) .7500 .265(2) .047 Uiso d S 1 . . H N4 .88545(17) .5660(2) .09159(9) .0337(4) Uani d . 1 . . N N5 .6216(2) .7500 .04920(13) .0351(5) Uani d S 1 . . N O1 .4692(3) .2500 .20695(11) .0526(6) Uani d S 1 . . O O2 .1928(3) .2500 .20416(12) .0621(6) Uani d S 1 . . O O3 -.0775(2) .2500 .48100(14) .0754(8) Uani d S 1 . . O O4 .0538(2) .2500 .61478(13) .0811(9) Uani d S 1 . . O O5 .3979(2) .2500 .63206(10) .0465(5) Uani d S 1 . . O O1W .2668(3) .7500 .28182(14) .0585(6) Uani d S 1 . . O H1W1 .379(4) .7500 .313(2) .060(9) Uiso d S 1 . . H H2W1 .208(6) .7500 .318(3) .109(18) Uiso d S 1 . . H C1 .3505(3) .2500 .34722(14) .0315(5) Uani d S 1 . . C C2 .2036(3) .2500 .39233(15) .0341(6) Uani d S 1 . . C H2A .100(3) .2500 .3631(18) .040(7) Uiso d S 1 . . H C3 .2154(3) .2500 .48886(14) .0312(5) Uani d S 1 . . C C4 .3758(3) .2500 .54426(14) .0317(5) Uani d S 1 . . C C5 .5219(3) .2500 .49069(16) .0401(6) Uani d S 1 . . C H5A .623(4) .2500 .522(2) .049(8) Uiso d S 1 . . H C6 .5104(3) .2500 .39662(15) .0356(6) Uani d S 1 . . C H6A .607(3) .2500 .3653(18) .045(7) Uiso d S 1 . . H C7 .5830(3) .7500 .14533(17) .0393(6) Uani d S 1 . . C H7A .516(2) .628(3) .1585(13) .045(5) Uiso d . 1 . . H C8 .7247(2) .5697(3) .03182(12) .0390(4) Uani d . 1 . . C H8A .655(2) .442(3) .0453(13) .047(5) Uiso d . 1 . . H C9 .8499(2) .5642(3) .18767(11) .0353(4) Uani d . 1 . . C H9B .957(2) .563(3) .2306(13) .045 Uiso d . 1 . . H C10 .9820(3) .7500 .07362(16) .0368(6) Uani d S 1 . . C H11A 1.009(3) .7500 .0117(19) .044 Uiso d S 1 . . H H8B .754(2) .579(3) -.0316(15) .048(5) Uiso d . 1 . . H H9A .784(3) .453(3) .2013(14) .053(6) Uiso d . 1 . . H H11B 1.088(4) .7500 .1155(19) .045(7) Uiso d S 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 N1 .0491(13) .0472(13) .0248(10) .000 .0058(9) .000 N2 .0238(10) .0765(16) .0296(10) .000 .0044(8) .000 N3 .0361(11) .0453(12) .0165(9) .000 .0049(8) .000 N4 .0412(8) .0327(8) .0269(7) .0056(6) .0007(6) -.0029(5) N5 .0344(11) .0420(12) .0276(10) .000 -.0053(8) .000 O1 .0588(12) .0720(14) .0295(9) .000 .0190(8) .000 O2 .0564(13) .1013(18) .0269(9) .000 -.0061(9) .000 O3 .0228(9) .156(2) .0465(12) .000 -.0018(8) .000 O4 .0330(11) .182(3) .0295(10) .000 .0110(8) .000 O5 .0292(9) .0894(15) .0210(8) .000 .0022(6) .000 O1W .0396(12) .0976(18) .0368(11) .000 -.0054(9) .000 C1 .0385(13) .0358(13) .0209(10) .000 .0059(9) .000 C2 .0276(12) .0477(15) .0266(11) .000 -.0009(9) .000 C3 .0248(11) .0451(14) .0244(11) .000 .0063(8) .000 C4 .0277(11) .0450(14) .0228(10) .000 .0043(8) .000 C5 .0236(11) .0676(18) .0292(12) .000 .0023(9) .000 C6 .0301(12) .0501(15) .0281(11) .000 .0110(9) .000 C7 .0291(12) .0535(17) .0357(13) .000 .0045(10) .000 C8 .0489(11) .0368(10) .0301(9) -.0013(8) -.0043(7) -.0063(7) C9 .0438(10) .0329(9) .0289(9) .0001(7) .0010(7) .0064(7) C10 .0341(13) .0516(16) .0252(11) .000 .0064(10) .000 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 N1 O2 . 1.234(3) yes N1 O1 . 1.243(3) yes N1 C1 . 1.441(3) yes N2 O4 . 1.213(3) yes N2 O3 . 1.219(3) yes N2 C3 . 1.440(3) yes N3 C9 4_575 1.510(2) no N3 C9 . 1.510(2) yes N3 C7 . 1.519(3) yes N3 H1N3 . .85(3) no N4 C9 . 1.438(2) yes N4 C10 . 1.4666(19) yes N4 C8 . 1.468(2) yes N5 C7 . 1.446(3) yes N5 C8 4_575 1.473(2) no N5 C8 . 1.473(2) yes O5 C4 . 1.264(3) yes O1W H1W1 . .96(3) no O1W H2W1 . .73(5) no C1 C2 . 1.374(3) no C1 C6 . 1.391(3) no C2 C3 . 1.388(3) no C2 H2A . .88(3) no C3 C4 . 1.434(3) no C4 C5 . 1.438(3) no C5 C6 . 1.353(3) no C5 H5A . .87(3) ? C6 H6A . .91(3) ? C7 H7A . .989(19) ? C8 H8A . 1.029(19) ? C8 H8B . .97(2) ? C9 H9B . 1.00(2) ? C9 H9A . .93(2) ? C10 N4 4_575 1.4666(19) no C10 H11A . .94(3) ? C10 H11B . .99(3) ? _cod_database_code 2012391