#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/17/2011730.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_2011730 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 123 _journal_page_last 125 _publ_section_title ; Melaminium phthalate ; loop_ _publ_author_name 'Janczak, Jan' "Perp\'etuo, Genivaldo Julio" _chemical_formula_moiety 'C3 H7 N6 + , C8 H5 O4 -' _chemical_formula_sum 'C11 H12 N6 O4' _chemical_formula_weight 292.27 _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'P b c n' _symmetry_space_group_name_Hall '-P 2n 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 33.622(7) _cell_length_b 10.562(2) _cell_length_c 7.0670(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2509.6(8) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.547 _exptl_crystal_density_meas 1.54 _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 O1 .68042(4) .54189(13) .0412(2) .0513(4) Uani d . 1 . . O H1 .6648(7) .622(2) .029(3) .077 Uiso d . 1 . . H O2 .62577(4) .46662(13) .1786(2) .0565(4) Uani d . 1 . . O O3 .63474(4) .26901(13) .5039(2) .0551(4) Uani d . 1 . . O O4 .59681(4) .18766(15) .2774(2) .0644(5) Uani d . 1 . . O C1 .67826(5) .32381(17) .0988(3) .0392(4) Uani d . 1 . . C C2 .66412(5) .22230(17) .2069(3) .0393(4) Uani d . 1 . . C C3 .68414(6) .10773(19) .1982(3) .0509(5) Uani d . 1 . . C H3 .6751 .0396 .2697 .061 Uiso calc R 1 . . H C4 .71725(6) .0934(2) .0849(3) .0578(6) Uani d . 1 . . C H4 .7308 .0168 .0838 .069 Uiso calc R 1 . . H C5 .73031(6) .1919(2) -.0267(3) .0566(6) Uani d . 1 . . C H5 .7521 .1811 -.1060 .068 Uiso calc R 1 . . H C6 .71086(5) .3063(2) -.0198(3) .0472(5) Uani d . 1 . . C H6 .7196 .3728 -.0953 .057 Uiso calc R 1 . . H C7 .65877(5) .44973(17) .1092(3) .0402(5) Uani d . 1 . . C C8 .62879(5) .23016(17) .3360(3) .0435(5) Uani d . 1 . . C N1 .46181(4) .87876(14) .0810(2) .0395(4) Uani d . 1 . . N C9 .43046(5) .82986(17) .1668(3) .0384(4) Uani d . 1 . . C N2 .42634(4) .70185(14) .1871(2) .0411(4) Uani d . 1 . . N H21 .4055(6) .6723(17) .255(3) .049 Uiso d . 1 . . H C10 .45428(5) .62277(18) .1116(3) .0384(4) Uani d . 1 . . C N3 .48628(4) .66843(14) .0235(2) .0387(4) Uani d . 1 . . N C11 .48928(5) .79565(17) .0174(2) .0345(4) Uani d . 1 . . C N4 .40213(5) .90280(17) .2359(3) .0499(5) Uani d . 1 . . N H41 .4058(6) .990(2) .237(3) .060 Uiso d . 1 . . H H42 .3849(6) .867(2) .320(3) .060 Uiso d . 1 . . H N5 .44951(5) .49991(15) .1313(3) .0486(5) Uani d . 1 . . N H51 .4688(6) .442(2) .094(3) .058 Uiso d . 1 . . H H52 .4271(6) .472(2) .179(3) .058 Uiso d . 1 . . H N6 .52230(4) .84463(17) -.0535(2) .0426(4) Uani d . 1 . . N H61 .5235(5) .936(2) -.056(3) .051 Uiso d . 1 . . H H62 .5437(5) .7932(19) -.101(3) .051 Uiso 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 O1 .0407(7) .0437(8) .0694(10) -.0004(6) .0100(7) .0114(7) O2 .0423(7) .0587(9) .0686(10) .0086(6) .0184(7) .0119(8) O3 .0625(9) .0493(8) .0535(10) -.0151(7) .0158(7) -.0063(7) O4 .0430(8) .0793(11) .0709(10) -.0205(7) .0117(7) -.0094(9) C1 .0342(9) .0410(11) .0423(11) -.0014(8) -.0005(8) -.0030(9) C2 .0340(9) .0412(10) .0427(11) -.0032(8) -.0006(8) -.0025(9) C3 .0489(11) .0433(12) .0604(15) -.0007(9) .0018(10) -.0021(11) C4 .0504(12) .0517(13) .0714(16) .0148(10) .0019(11) -.0076(12) C5 .0462(11) .0664(15) .0571(15) .0076(11) .0104(10) -.0085(12) C6 .0396(10) .0561(12) .0461(12) -.0010(9) .0064(9) .0019(10) C7 .0345(9) .0468(11) .0394(11) -.0008(8) .0017(8) .0031(9) C8 .0398(10) .0359(10) .0546(14) -.0045(8) .0079(9) .0019(9) N1 .0342(7) .0384(9) .0458(10) .0009(6) .0051(7) .0037(7) C9 .0350(9) .0386(10) .0417(12) .0024(8) .0005(8) .0048(8) N2 .0325(8) .0387(9) .0521(11) .0006(7) .0102(7) .0053(7) C10 .0333(9) .0399(11) .0422(11) .0021(8) .0009(8) .0006(9) N3 .0333(7) .0364(9) .0464(10) .0001(6) .0052(7) .0013(7) C11 .0331(9) .0376(10) .0328(10) .0013(7) .0021(8) .0032(8) N4 .0408(9) .0441(10) .0648(12) .0085(8) .0194(8) .0076(9) N5 .0415(8) .0335(9) .0707(13) -.0012(8) .0118(9) .0057(8) N6 .0381(8) .0375(9) .0523(11) -.0020(7) .0086(7) .0020(8) 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 C7 . 1.307(2) y O1 H1 . 1.00(2) n O2 C7 . 1.226(2) y O3 C8 . 1.272(2) y O4 C8 . 1.236(2) y C1 C6 . 1.392(2) n C1 C2 . 1.400(3) n C1 C7 . 1.484(3) y C2 C3 . 1.386(3) n C2 C8 . 1.500(2) y C3 C4 . 1.380(3) n C3 H3 . .9300 n C4 C5 . 1.377(3) n C4 H4 . .9300 n C5 C6 . 1.375(3) n C5 H5 . .9300 n C6 H6 . .9300 n N1 C9 . 1.321(2) y N1 C11 . 1.351(2) y C9 N4 . 1.319(2) y C9 N2 . 1.367(2) y N2 C10 . 1.366(2) y N2 H21 . .90(2) n C10 N5 . 1.315(2) y C10 N3 . 1.334(2) y N3 C11 . 1.348(2) y C11 N6 . 1.323(2) y N4 H41 . .93(2) n N4 H42 . .91(2) n N5 H51 . .93(2) n N5 H52 . .88(2) n N6 H61 . .96(2) n N6 H62 . .96(2) n _cod_database_code 2011730