#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012103.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_2012103 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 873 _journal_page_last 875 _publ_section_title ; Melaminium bis(4-hydroxybenzenesulfonate) dihydrate ; loop_ _publ_author_name 'Jan Janczak' "Genivaldo Julio Perp\'etuo" _chemical_name_common 'melaminium di-p-phenolsulfonate dihydrate' _chemical_formula_moiety 'C3 H8 N6 2+ , 2C6 H5 S O4 - , 2H2O' _chemical_formula_sum 'C15 H22 N6 O10 S2' _chemical_formula_weight 510.51 _chemical_melting_point 'dehydrated' _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 26.625(5) _cell_length_b 7.863(2) _cell_length_c 10.230(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2141.7(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.583 _exptl_crystal_density_meas 1.58 _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 S1 0.396031(15) .15889(5) 0.51261(4) .03879(14) Uani d . 1 . . S O1 0.40284(5) .25944(17) 0.62939(13) .0570(4) Uani d . 1 . . O O2 0.41498(4) -.01397(16) 0.52644(11) .0488(3) Uani d . 1 . . O O3 0.41821(4) .23948(15) 0.39688(12) .0498(3) Uani d . 1 . . O O4 0.17886(5) .10695(18) 0.41758(13) .0591(4) Uani d . 1 . . O H1O4 0.1629(11) .134(3) 0.491(2) .089 Uiso d . 1 . . H C1 0.33116(6) .14569(18) 0.48527(14) .0348(3) Uani d . 1 . . C C2 0.31296(6) .0652(2) 0.37305(15) .0426(4) Uani d . 1 . . C H2 0.3352 .0198 0.3124 .051 Uiso calc R 1 . . H C3 0.26198(6) .0533(2) 0.35241(16) .0450(4) Uani d . 1 . . C H3 0.2499 -.0007 0.2779 .054 Uiso calc R 1 . . H C4 0.22867(6) .1216(2) 0.44230(15) .0408(4) Uani d . 1 . . C C5 0.24691(6) .2026(2) 0.55335(16) .0427(4) Uani d . 1 . . C H5 0.2246 .2494 0.6134 .051 Uiso calc R 1 . . H C6 0.29791(6) .2138(2) 0.57469(15) .0395(4) Uani d . 1 . . C H6 0.3100 .2672 0.6495 .047 Uiso calc R 1 . . H N1 0.47444(5) .14956(17) 0.83992(14) .0385(3) Uani d . 1 . . N H1N1 0.4559(7) .098(2) 0.8950(18) .046 Uiso d . 1 . . H N2 1/2 .4140(2) 3/4 .0384(4) Uani d S 1 . . N N3 0.44786(6) .4018(2) 0.92715(16) .0476(4) Uani d . 1 . . N H1N3 0.4455(7) .511(3) 0.9278(19) .057 Uiso d . 1 . . H H2N3 0.4334(8) .342(3) 0.986(2) .057 Uiso d . 1 . . H N4 1/2 -.1060(2) 3/4 .0436(5) Uani d S 1 . . N H1N4 0.4760(7) -.159(2) 0.8023(19) .052 Uiso d . 1 . . H C7 0.47418(6) .32430(19) 0.83731(15) .0368(3) Uani d . 1 . . C C8 1/2 .0604(3) 3/4 .0365(5) Uani d S 1 . . C O5 0.12167(5) .1188(2) 0.64548(14) .0622(4) Uani d . 1 . . O H1O5 0.1157(9) .173(3) 0.725(3) .093 Uiso d . 1 . . H H2O5 0.1192(9) .012(4) 0.684(2) .093 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 S1 .0355(2) .0351(2) .0457(2) .00138(16) .00049(16) -.00144(16) O1 .0473(7) .0612(8) .0626(8) .0039(6) -.0124(6) -.0204(6) O2 .0494(7) .0418(7) .0551(7) .0103(5) .0059(5) .0058(6) O3 .0417(6) .0432(7) .0646(8) -.0019(6) .0095(5) .0099(6) O4 .0402(7) .0757(9) .0614(8) -.0051(6) -.0091(6) .0004(7) C1 .0367(8) .0301(7) .0377(7) -.0008(6) .0029(6) .0027(6) C2 .0478(9) .0429(9) .0369(8) -.0016(7) .0068(7) -.0042(7) C3 .0521(10) .0456(10) .0373(8) -.0075(8) -.0047(7) -.0019(7) C4 .0385(8) .0406(9) .0433(9) -.0044(7) -.0022(7) .0094(7) C5 .0410(9) .0444(9) .0427(8) .0026(7) .0035(7) .0005(7) C6 .0415(9) .0403(9) .0366(8) -.0020(7) -.0003(6) -.0006(7) N1 .0313(7) .0356(7) .0485(8) -.0008(6) .0030(5) .0030(6) N2 .0298(9) .0362(10) .0491(10) .000 .0019(8) .000 N3 .0464(8) .0402(8) .0563(9) .0023(7) .0116(7) -.0026(7) N4 .0403(11) .0334(10) .0570(12) .000 .0043(9) .000 C7 .0288(7) .0356(8) .0460(8) .0011(6) -.0024(6) -.0026(7) C8 .0257(10) .0354(11) .0483(12) .000 -.0045(9) .000 O5 .0671(9) .0665(9) .0531(8) -.0024(8) .0036(7) -.0063(7) 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 S1 O1 . 1.4439(13) y S1 O2 . 1.4566(13) y S1 O3 . 1.4670(12) y S1 C1 . 1.7528(16) y O4 C4 . 1.355(2) y O4 H1O4 . .89(3) n C1 C6 . 1.381(2) n C1 C2 . 1.398(2) n C2 C3 . 1.377(2) n C2 H2 . .9300 n C3 C4 . 1.386(2) n C3 H3 . .9300 n C4 C5 . 1.390(2) n C5 C6 . 1.378(2) n C5 H5 . .9300 n C6 H6 . .9300 n N1 C8 . 1.3421(17) y N1 C7 . 1.374(2) y N1 H1N1 . .853(19) n N2 C7 . 1.3297(18) y N2 C7 3_656 1.3297(18) n N3 C7 . 1.307(2) y N3 H1N3 . .86(2) n N3 H2N3 . .86(2) n N4 C8 . 1.308(3) y N4 H1N4 . .930(18) n C8 N1 3_656 1.3421(17) n O5 H1O5 . .93(3) n O5 H2O5 . .93(3) n