data_2010638 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 152 _journal_page_last 153 _publ_section_title ; p-Nitrocatechol sulfate dipotassium salt ; loop_ _publ_author_name 'von B\"ulow, Rixa' "Us\'on, Isabel" _chemical_name_common 'p-Nitrocatechol sulfate' _chemical_formula_moiety 'C6 H3 K2 N O7 S ,2H2 O' _chemical_formula_sum 'C6 H7 K2 N O9 S' _chemical_formula_iupac 'K2 (C6 H3 NO7 S) ,2H2 O' _chemical_formula_weight 347.39 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.9997(12) _cell_length_b 7.4134(14) _cell_length_c 12.348(2) _cell_angle_alpha 105.627(3) _cell_angle_beta 90.456(4) _cell_angle_gamma 95.905(3) _cell_volume 613.37(19) _cell_formula_units_Z 2 _cell_measurement_temperature 133(2) _exptl_crystal_density_diffrn 1.881 _diffrn_ambient_temperature 133(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 K1 .57768(6) -.20632(6) .36245(4) .02386(13) Uani d . 1 . . K K2 .82444(6) .30999(6) .36347(4) .02052(13) Uani d . 1 . . K S1 .33713(7) .29321(7) .37880(4) .01836(13) Uani d . 1 . . S O7 .2363(2) -.2079(2) .25231(12) .0243(3) Uani d . 1 . . O O4 .16784(19) .1669(2) .29273(11) .0198(3) Uani d . 1 . . O O6 .2745(2) .0264(2) -.19788(12) .0270(3) Uani d . 1 . . O O3 .4375(3) .4193(2) .32235(15) .0349(4) Uani d . 1 . . O O5 .2664(3) .2993(2) -.07706(13) .0302(4) Uani d . 1 . . O O2 .4595(2) .1642(2) .40584(12) .0227(3) Uani d . 1 . . O O1 .2222(2) .3800(2) .47189(14) .0324(4) Uani d . 1 . . O N1 .2648(2) .1252(2) -.09892(14) .0214(3) Uani d . 1 . . N C1 .2163(3) .0634(3) .18502(16) .0181(4) Uani d . 1 . . C C2 .2402(3) -.1320(3) .17011(17) .0199(4) Uani d . 1 . . C C3 .2677(3) -.2370(3) .05663(17) .0226(4) Uani d . 1 . . C H3 .2819 -.3675 .0412 .026(6) Uiso calc R 1 . . H C4 .2741(3) -.1542(3) -.03036(17) .0226(4) Uani d . 1 . . C H4 .2926 -.2274 -.1047 .024(6) Uiso calc R 1 . . H C5 .2535(3) .0377(3) -.00991(16) .0194(4) Uani d . 1 . . C C6 .2236(3) .1484(3) .09973(17) .0196(4) Uani d . 1 . . C H6 .2089 .2786 .1138 .030(7) Uiso calc R 1 . . H O10 .8522(3) .1175(3) .52470(16) .0371(4) Uani d D 1 . . O O11 .8962(3) .5700(3) .25113(15) .0343(4) Uani d D 1 . . O H13 1.003(3) .622(5) .250(3) .056(10) Uiso d D 1 . . H H12 .844(4) .584(5) .196(2) .047(9) Uiso d D 1 . . H H10 .840(5) .145(5) .5937(19) .059(11) Uiso d D 1 . . H H11 .969(4) .141(10) .524(5) .19(3) Uiso d 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 K1 .0283(2) .0221(2) .0227(2) .00066(17) -.00067(17) .00958(17) K2 .0208(2) .0184(2) .0224(2) .00269(15) .00527(15) .00543(16) S1 .0194(2) .0170(2) .0173(2) .00014(17) -.00148(17) .00304(17) O7 .0291(8) .0219(7) .0226(7) -.0011(6) -.0015(6) .0089(6) O4 .0172(6) .0233(7) .0167(6) .0019(5) .0001(5) .0017(5) O6 .0363(8) .0262(8) .0170(7) .0008(6) .0036(6) .0042(6) O3 .0407(9) .0299(9) .0354(9) -.0136(7) -.0112(7) .0179(7) O5 .0476(10) .0192(7) .0237(8) .0026(7) -.0029(7) .0058(6) O2 .0204(7) .0246(7) .0232(7) .0015(5) -.0023(5) .0071(6) O1 .0292(8) .0346(9) .0259(8) .0099(7) -.0021(6) -.0072(7) N1 .0236(8) .0204(8) .0196(8) .0008(6) -.0002(6) .0051(6) C1 .0156(8) .0201(9) .0161(8) .0004(7) -.0012(7) .0011(7) C2 .0174(9) .0209(9) .0205(9) -.0015(7) -.0010(7) .0057(7) C3 .0292(10) .0144(9) .0230(10) .0015(7) -.0002(8) .0032(7) C4 .0248(10) .0207(10) .0200(9) .0018(8) .0012(7) .0020(7) C5 .0202(9) .0205(9) .0173(9) .0006(7) .0003(7) .0052(7) C6 .0185(9) .0173(9) .0214(9) .0018(7) -.0015(7) .0026(7) O10 .0389(10) .0465(11) .0365(10) .0154(8) .0141(8) .0248(9) O11 .0366(9) .0387(10) .0314(9) -.0094(8) -.0043(7) .0209(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 K1 O7 . 2.7376(16) ? K1 O3 1_545 2.7575(17) ? K1 O2 2_656 2.8105(16) ? K1 O6 2_655 2.8617(16) ? K1 O2 . 2.8630(16) ? K1 O11 1_545 3.032(2) ? K1 O1 2_656 3.0899(18) ? K1 O10 . 3.141(2) ? K1 O10 2_656 3.3778(19) ? K1 S1 2_656 3.4837(9) ? K1 C2 . 3.522(2) ? K1 K2 . 4.0308(9) ? K2 O11 . 2.6731(18) ? K2 O1 2_666 2.6777(16) ? K2 O10 . 2.7603(18) ? K2 O4 1_655 2.7794(15) ? K2 O2 . 2.7795(15) ? K2 O6 2_655 2.7845(16) ? K2 O3 . 2.9834(19) ? K2 O1 1_655 3.0139(17) ? K2 S1 . 3.4091(8) ? K2 S1 1_655 3.6088(9) ? K2 K1 1_565 4.1400(9) ? S1 O3 . 1.4410(16) ? S1 O2 . 1.4479(15) ? S1 O1 . 1.4507(16) ? S1 O4 . 1.6205(14) ? S1 K1 2_656 3.4837(9) ? S1 K2 1_455 3.6088(9) ? O7 C2 . 1.285(2) ? O4 C1 . 1.408(2) ? O4 K2 1_455 2.7794(15) ? O6 N1 . 1.250(2) ? O6 K2 2_655 2.7845(16) ? O6 K1 2_655 2.8617(16) ? O3 K1 1_565 2.7575(17) ? O5 N1 . 1.245(2) ? O2 K1 2_656 2.8105(16) ? O1 K2 2_666 2.6777(16) ? O1 K2 1_455 3.0139(17) ? O1 K1 2_656 3.0899(18) ? N1 C5 . 1.417(3) ? C1 C6 . 1.364(3) ? C1 C2 . 1.438(3) ? C2 C3 . 1.433(3) ? C3 C4 . 1.373(3) ? C4 C5 . 1.399(3) ? C5 C6 . 1.411(3) ? O10 K1 2_656 3.3778(19) ? O11 K1 1_565 3.032(2) ?