#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014689.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_2014689 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2005 _journal_volume 61 _journal_page_first o161 _journal_page_last o164 _publ_section_title ; Similar environments for the ClO~4~^-^, HSO~4~^-^ and H~2~PO~4~^-^ anions offered by strychnine self-assemblies ; loop_ _publ_author_name 'Agata Bia\/lo\'nska' 'Zbigniew Ciunik' _chemical_formula_moiety 'C21 H23 N2 O2 +, H O4 S -, 2H2 O' _chemical_formula_sum 'C21 H28 N2 O8 S' _chemical_formula_iupac 'C21 H23 N2 O2 +, H O4 S -, 2H2 O' _chemical_formula_weight 468.51 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 7.7884(8) _cell_length_b 7.6686(8) _cell_length_c 17.5780(18) _cell_angle_alpha 90.00 _cell_angle_beta 100.388(7) _cell_angle_gamma 90.00 _cell_volume 1032.66(18) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _exptl_crystal_density_diffrn 1.507 _diffrn_ambient_temperature 100(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 1.0840(3) 0.4310(3) 0.70225(11) 0.0171(4) Uani d . 1 . . O O2 0.9198(3) -0.0316(3) 0.52768(12) 0.0221(5) Uani d . 1 . . O N1 0.8127(3) 0.0140(3) 0.63901(13) 0.0146(5) Uani d . 1 . . N N2 0.6123(3) 0.2719(3) 0.84398(13) 0.0142(5) Uani d . 1 . . N H22 0.5288 0.2624 0.8755 0.017 Uiso calc R 1 . . H C1 0.6044(4) -0.2025(4) 0.56144(16) 0.0177(6) Uani d . 1 . . C H1 0.6780 -0.2299 0.5255 0.021 Uiso calc R 1 . . H C2 0.4418(4) -0.2786(4) 0.55629(17) 0.0192(6) Uani d . 1 . . C H2 0.4034 -0.3581 0.5153 0.023 Uiso calc R 1 . . H C3 0.3318(4) -0.2436(4) 0.60875(17) 0.0195(6) Uani d . 1 . . C H3 0.2206 -0.2980 0.6033 0.023 Uiso calc R 1 . . H C4 0.3875(4) -0.1268(4) 0.66980(16) 0.0166(6) Uani d . 1 . . C H4 0.3151 -0.1024 0.7066 0.020 Uiso calc R 1 . . H C5 0.5502(4) -0.0471(3) 0.67583(15) 0.0130(6) Uani d . 1 . . C C6 0.6565(4) -0.0836(4) 0.62158(14) 0.0155(5) Uani d . 1 . . C C7 0.6405(4) 0.0756(4) 0.73712(15) 0.0124(5) Uani d . 1 . . C C8 0.7982(4) 0.1442(4) 0.70073(15) 0.0114(5) Uani d . 1 . . C H8 0.9073 0.1426 0.7407 0.014 Uiso calc R 1 . . H C9 0.9200(4) 0.0542(4) 0.58699(16) 0.0156(6) Uani d . 1 . . C C10 1.0394(4) 0.2084(4) 0.60997(17) 0.0183(6) Uani d . 1 . . C H10A 1.0911 0.2429 0.5647 0.022 Uiso calc R 1 . . H H10B 1.1362 0.1701 0.6511 0.022 Uiso calc R 1 . . H C11 0.9540(4) 0.3712(4) 0.63923(15) 0.0135(6) Uani d . 1 . . C H11 0.9353 0.4617 0.5976 0.016 Uiso calc R 1 . . H C12 1.0443(4) 0.5923(4) 0.73722(17) 0.0191(6) Uani d . 1 . . C H12A 0.9740 0.6676 0.6976 0.023 Uiso calc R 1 . . H H12B 1.1540 0.6545 0.7582 0.023 Uiso calc R 1 . . H C13 0.9443(4) 0.5575(4) 0.80131(17) 0.0183(6) Uani d . 1 . . C H13 0.9978 0.5824 0.8531 0.022 Uiso calc R 1 . . H C14 0.7839(4) 0.4932(4) 0.78758(16) 0.0153(6) Uani d . 1 . . C C15 0.6824(4) 0.4573(4) 0.85108(16) 0.0169(6) Uani d . 1 . . C H15A 0.5842 0.5407 0.8475 0.020 Uiso calc R 1 . . H H15B 0.7590 0.4730 0.9020 0.020 Uiso calc R 1 . . H C16 0.7524(4) 0.1370(4) 0.87069(16) 0.0154(6) Uani d . 1 . . C H16A 0.7501 0.1006 0.9245 0.018 Uiso calc R 1 . . H H16B 0.8694 0.1844 0.8681 0.018 Uiso calc R 1 . . H C17 0.7089(4) -0.0164(4) 0.81521(15) 0.0140(5) Uani d . 1 . . C H17A 0.6183 -0.0921 0.8307 0.017 Uiso calc R 1 . . H H17B 0.8140 -0.0871 0.8126 0.017 Uiso calc R 1 . . H C18 0.7774(4) 0.3227(4) 0.66118(15) 0.0129(6) Uani d . 1 . . C H18 0.6960 0.3036 0.6110 0.016 Uiso calc R 1 . . H C19 0.6855(4) 0.4564(4) 0.70598(15) 0.0130(5) Uani d . 1 . . C H19 0.6716 0.5683 0.6763 0.016 Uiso calc R 1 . . H C20 0.5038(4) 0.3836(4) 0.70964(16) 0.0140(6) Uani d . 1 . . C H20A 0.4338 0.4726 0.7311 0.017 Uiso calc R 1 . . H H20B 0.4425 0.3528 0.6570 0.017 Uiso calc R 1 . . H C21 0.5242(4) 0.2221(4) 0.76095(15) 0.0132(6) Uani d . 1 . . C H21 0.4058 0.1732 0.7625 0.016 Uiso calc R 1 . . H S1 0.24975(9) -0.08189(9) 0.89124(4) 0.01541(17) Uani d . 1 . . S O3 0.1683(3) -0.0051(3) 0.81895(12) 0.0218(5) Uani d . 1 . . O O4 0.4044(3) 0.0449(3) 0.92333(12) 0.0180(5) Uani d . 1 . . O H4A 0.4634 0.0028 0.9639 0.027 Uiso calc R 1 . . H O5 0.3280(3) -0.2524(3) 0.88275(12) 0.0237(5) Uani d . 1 . . O O6 0.1375(3) -0.0836(3) 0.95010(12) 0.0252(5) Uani d . 1 . . O O1W 0.4017(3) 0.4373(3) 0.95295(11) 0.0187(4) Uani d . 1 . . O H11W 0.3137 0.3822 0.9646 0.028 Uiso d R 1 . . H H12W 0.3714 0.5426 0.9398 0.028 Uiso d R 1 . . H O2W 0.1496(3) 0.2649(3) 1.00627(13) 0.0277(5) Uani d . 1 . . O H21W 0.0551 0.3044 1.0189 0.042 Uiso d R 1 . . H H22W 0.1282 0.1662 0.9831 0.042 Uiso d 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 O1 0.0173(9) 0.0132(9) 0.0206(9) -0.0015(9) 0.0027(8) -0.0036(9) O2 0.0303(11) 0.0207(11) 0.0178(10) -0.0004(10) 0.0108(9) -0.0050(8) N1 0.0197(12) 0.0103(11) 0.0146(11) -0.0012(10) 0.0048(10) -0.0023(9) N2 0.0197(12) 0.0105(12) 0.0129(11) -0.0006(10) 0.0044(10) -0.0013(9) C1 0.0288(16) 0.0111(14) 0.0128(13) 0.0016(13) 0.0026(11) 0.0006(11) C2 0.0267(16) 0.0137(14) 0.0150(13) -0.0022(13) -0.0023(12) 0.0007(11) C3 0.0227(15) 0.0140(14) 0.0199(14) -0.0022(13) -0.0012(12) 0.0017(12) C4 0.0217(15) 0.0104(13) 0.0167(13) -0.0007(12) 0.0006(11) 0.0019(10) C5 0.0185(13) 0.0082(14) 0.0111(11) 0.0023(11) -0.0002(10) 0.0018(10) C6 0.0239(14) 0.0091(12) 0.0130(11) -0.0006(13) 0.0018(10) 0.0043(12) C7 0.0139(13) 0.0102(13) 0.0140(12) -0.0017(11) 0.0048(10) -0.0015(11) C8 0.0151(13) 0.0079(12) 0.0113(12) -0.0027(11) 0.0030(10) -0.0002(10) C9 0.0200(14) 0.0135(14) 0.0138(13) 0.0015(12) 0.0047(11) -0.0001(11) C10 0.0212(14) 0.0141(14) 0.0212(14) 0.0008(13) 0.0079(12) 0.0000(12) C11 0.0182(14) 0.0099(13) 0.0130(12) 0.0028(11) 0.0041(10) 0.0014(10) C12 0.0229(16) 0.0120(14) 0.0225(15) -0.0035(13) 0.0041(12) -0.0030(12) C13 0.0252(16) 0.0127(14) 0.0164(13) -0.0030(12) 0.0021(12) -0.0018(11) C14 0.0221(14) 0.0094(12) 0.0157(13) -0.0024(12) 0.0064(11) -0.0003(11) C15 0.0229(14) 0.0147(14) 0.0145(12) -0.0043(12) 0.0067(11) -0.0028(11) C16 0.0180(14) 0.0131(14) 0.0146(13) -0.0013(12) 0.0014(11) 0.0007(11) C17 0.0201(14) 0.0083(12) 0.0133(12) -0.0010(11) 0.0021(10) 0.0006(10) C18 0.0182(14) 0.0094(13) 0.0106(12) -0.0007(11) 0.0008(10) 0.0005(10) C19 0.0165(12) 0.0086(13) 0.0145(12) -0.0006(11) 0.0045(10) 0.0009(10) C20 0.0151(13) 0.0100(14) 0.0177(13) 0.0003(11) 0.0050(10) 0.0037(10) C21 0.0170(13) 0.0096(13) 0.0121(12) 0.0001(11) 0.0000(11) 0.0007(10) S1 0.0190(3) 0.0114(3) 0.0160(3) -0.0011(3) 0.0037(2) 0.0000(3) O3 0.0245(11) 0.0222(11) 0.0174(10) 0.0046(10) 0.0007(8) 0.0040(9) O4 0.0220(11) 0.0150(11) 0.0169(10) -0.0033(9) 0.0032(8) 0.0015(8) O5 0.0317(12) 0.0136(11) 0.0242(11) 0.0012(10) 0.0007(10) -0.0019(9) O6 0.0277(11) 0.0265(12) 0.0245(10) -0.0122(11) 0.0131(9) -0.0045(10) O1W 0.0214(10) 0.0132(10) 0.0224(10) 0.0009(9) 0.0067(8) 0.0040(9) O2W 0.0295(12) 0.0193(12) 0.0383(13) -0.0025(11) 0.0171(11) -0.0062(10) 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 C11 . 1.435(3) ? O1 C12 . 1.439(4) ? O2 C9 . 1.233(3) ? N1 C9 . 1.380(3) ? N1 C6 . 1.414(4) ? N1 C8 . 1.493(3) ? N2 C16 . 1.515(4) ? N2 C15 . 1.520(4) ? N2 C21 . 1.545(3) ? N2 H22 . 0.9300 ? C1 C2 . 1.383(4) ? C1 C6 . 1.399(4) ? C1 H1 . 0.9500 ? C2 C3 . 1.393(4) ? C2 H2 . 0.9500 ? C3 C4 . 1.405(4) ? C3 H3 . 0.9500 ? C4 C5 . 1.393(4) ? C4 H4 . 0.9500 ? C5 C6 . 1.399(4) ? C5 C7 . 1.506(4) ? C7 C21 . 1.548(4) ? C7 C17 . 1.550(4) ? C7 C8 . 1.574(4) ? C8 C18 . 1.531(4) ? C8 H8 . 1.0000 ? C9 C10 . 1.513(4) ? C10 C11 . 1.546(4) ? C10 H10A . 0.9900 ? C10 H10B . 0.9900 ? C11 C18 . 1.539(4) ? C11 H11 . 1.0000 ? C12 C13 . 1.504(4) ? C12 H12A . 0.9900 ? C12 H12B . 0.9900 ? C13 C14 . 1.324(4) ? C13 H13 . 0.9500 ? C14 C15 . 1.505(4) ? C14 C19 . 1.526(4) ? C15 H15A . 0.9900 ? C15 H15B . 0.9900 ? C16 C17 . 1.527(4) ? C16 H16A . 0.9900 ? C16 H16B . 0.9900 ? C17 H17A . 0.9900 ? C17 H17B . 0.9900 ? C18 C19 . 1.545(4) ? C18 H18 . 1.0000 ? C19 C20 . 1.534(4) ? C19 H19 . 1.0000 ? C20 C21 . 1.523(4) ? C20 H20A . 0.9900 ? C20 H20B . 0.9900 ? C21 H21 . 1.0000 ? S1 O3 . 1.440(2) ? S1 O5 . 1.462(2) ? S1 O6 . 1.470(2) ? S1 O4 . 1.572(2) ? O4 H4A . 0.8400 ? O1W H11W . 0.86 ? O1W H12W . 0.86 ? O2W H21W . 0.86 ? O2W H22W . 0.86 ?