Supplementary Material (ESI) for Journal of Materials Chemistry This journal is (c) The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 1145 loop_ _publ_author_name 'Videnova-Adrabinska, V.' _publ_requested_journal 'Journal of Materials Chemistry' _publ_contact_author_name 'Dr V Videnova-Adrabinska' _publ_contact_author_address ; Institute of Inorganic Chemistry and Metallurgy of Rare Elements Wroclaw University of Technology 23 Smoluchowskiego ST. Wroclaw 50-372 POLAND ; _publ_contact_author_email ' veneta@ichn.ch.chem.wroc.pl' _publ_section_title ; Ring templated nanochannel architecture of imidazolium phosphonoacetate ; _publ_section_references ; Molecular Structure Corporation, (1985). TEXSAN, TEXRAY Structure Analysis Package; MSC, 3200A Research Forest Drive, The Woodlands, TX 77381, USA. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Johnson, C. K. (1976). ORTEP II. Report ORNL-5138. Oak Ridge National Laboratory, Tennessee, USA. Gilmore, C. J. (1984). J. Appl. Cryst. 17, 42?46. Cromer, D.T. & Waber, J.T. (1974). International Tables for X-ray Crystallography; vol. IV, The Kynoch Press, Birmingham, England. Beurkens, P.T. (1984). DIRDIF, An automatic procedure for phase extension and refinement of difference structure factors; Tech. Rep. 1984/1. Univ. of Nijmegen, The Netherlands. Motherwell, W. D. S. & Clegg, W. (1978). PLUTO. Program for Plotting Molecular and Crystal Structures. Univ. of Cambridge, England. Ibers, J.A., & Hamilton, W.C., Acta Crystallogr., 1969, 17, 781. ; data_Imidazolium_phosphonoacetate _database_code_CSD 184204 _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'MITHRIL' 'DIRDIF' _computing_structure_refinement 'TEXSAN' _computing_molecular_graphics 'ORTEP' 'PLUTO' _computing_publication_material 'PLUTO' _chemical_name_common 'Imidazolium acetophosphonate' _chemical_formula_sum 'C5 H9 N2 O5 P ' _chemical_formula_weight 208.11 _chemical_melting_point 175-177 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 1/2+y, 1/2-z' '-x, -y, -z' 'x, 1/2-y, 1/2+z' _cell_length_a 5.318(1) _cell_length_b 15.358(2) _cell_length_c 10.804(2) _cell_angle_alpha 90.00 _cell_angle_beta 95.65(2) _cell_angle_gamma 90.00 _cell_volume 878.2(5) _cell_formula_units_Z 4 _cell_measurement_temperature 297 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 13.30 _cell_measurement_theta_max 27.5 _exptl_crystal_description 'prism' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.500 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.574 _exptl_crystal_density_method ? _exptl_crystal_F_000 432 _exptl_absorpt_coefficient_mu 0.297 _exptl_absorpt_correction_type 'using DIFABS (trans. factors 0.67 -1.43)' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; \q scan width 0.60 +0.35tan\q%, \q scan rate 20.0\% per min. ; _diffrn_ambient_temperature 297 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method scanning _diffrn_standards_number 3 _diffrn_standards_interval_time '50 min' _diffrn_standards_decay_% 0 _diffrn_reflns_number 3525 _diffrn_reflns_theta_max 29.95 _diffrn_reflns_av_R_equivalents 0.037 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 14 _reflns_number_total 2657 _reflns_number_observed 2214 _reflns_observed_criterion '>2.0 sigma(I)' _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens 'mixed geom and diff maps' _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method TEXSAN _refine_ls_extinction_coef 0.11976E-03 _refine_ls_extinction_ expression 'Ibers, J.A., & Hamilton, W.C' _refine_ls_number_reflns 2657 _refine_ls_number_parameters 135 _refine_ls_number_restraints 0 _refine_ls_R_factor_gt 0.050 _refine_ls_wR_factor_ref 0.065 _refine_ls_goodness_of_fit_ref 1.88 _refine_ls_weighting_scheme 'w = 4^Fo^2^/s^2^(Fo^2^)' _refine_ls_shift/esd_max 0.02 _refine_diff_density_max 0.50 _refine_diff_density_min -0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group P P -0.56266(8) 0.37467(3) 0.44976(4) 2.08(2) Bani 1 d . . O1 O -0.7259(3) 0.2970(1) 0.1503(1) 3.88(7) Bani 1 d . . O2 O -0.4306(4) 0.3957(1) 0.1474(2) 6.7(1) Bani 1 d . . O3 O -0.2826(3) 0.4065(1) 0.4473(1) 3.04(5) Bani 1 d . . O4 O -0.6894(3) 0.42178(9) 0.5486(1) 2.75(5) Bani 1 d . . O5 O -0.5545(3) 0.27711(8) 0.4600(1) 3.05(5) Bani 1 d . . C6 C -0.6097(4) 0.3668(1) 0.1920(2) 2.64(6) Bani 1 d . . C7 C -0.7214(4) 0.4067(1) 0.3017(2) 2.58(6) Bani 1 d . . H1O H -0.648(5) 0.279(2) 0.091(3) 5.3(7) Biso 1 d . . H3O H -0.275(5) 0.466(2) 0.450(2) 5.0(6) Biso 1 d . . H7C7 H -0.8936 0.3897 0.2992 3.1 Biso 1 d . . H8C7 H -0.7117 0.4683 0.2950 3.1 Biso 1 d . . N1 N -0.2172(1) 0.1730(1) 0.3578(2) 3.31(7) Bani 1 d . . N3 N 0.0427(4) 0.1233(1) 0.2366(2) 3.09(7) Bani 1 d . . C2 C -0.1386(4) 0.1799(1) 0.2460(2) 3.63(9) Bani 1 d . . C4 C 0.0845(4) 0.0787(1) 0.3452(2) 3.35(8) Bani 1 d . . C5 C -0.0796(5) 0.1099(2) 0.4216(2) 3.62(9) Bani 1 d . . H1N H -0.334(6) 0.203(2) 0.401(3) 7.5(9) Biso 1 d . . H3N H 0.117(6) 0.116(2) 0.171(3) 5.5(7) Biso 1 d . . H2C H -0.2027 0.2195 0.1834 4.4 Biso 1 d . . H4C H 0.2062 0.0339 0.3642 4.0 Biso 1 d . . H5C H -0.0980 0.0912 0.5040 4.3 Biso 1 d . . 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 P 0.0286(3) 0.0275(2) 0.0249(2) 0.0013(2) 0.0117(2) 0.0009(1) O1 0.060(1) 0.0466(8) 0.0455(8) -0.0170(7) 0.0281(7) -0.0165(7) O2 0.100(2) 0.100(2) 0.064(1) -0.064(1) 0.057(1) -0.039(1) O3 0.0271(6) 0.0461(8) 0.0444(7) -0.0002(6) 0.0129(6) -0.0016(6) O4 0.0381(7) 0.0384(7) 0.0309(6) -0.0050(5) 0.0187(5) -0.0059(5) O5 0.0526(9) 0.0289(6) 0.0374(7) 0.0054(5) 0.0203(6) 0.0059(5) C6 0.039(1) 0.0359(9) 0.0263(8) -0.0032(7) 0.0092(7) 0.0003(6) C7 0.036(1) 0.0338(8) 0.0296(8) 0.0054(7) 0.0087(7) -0.0009(7) H1O 0.067(8) 0.0000 0.0000 0.0000 0.0000 0.0000 H3O 0.063(8) 0.0000 0.0000 0.0000 0.0000 0.0000 H7C7 0.0390 0.0000 0.0000 0.0000 0.0000 0.0000 H8C7 0.0390 0.0000 0.0000 0.0000 0.0000 0.0000 N1 0.042(1) 0.0409(9) 0.047(1) 0.0022(7) 0.0212(8) -0.0057(7) N3 0.041(1) 0.0420(9) 0.0378(8) 0.0009(7) 0.0207(7) -0.0008(7) C2 0.047(1) 0.047(1) 0.046(1) 0.008(1) 0.018(1) 0.0093(9) C4 0.044(1) 0.042(1) 0.044(1) 0.0060(9) 0.0149(9) 0.0039(8) C5 0.052(1) 0.054(1) 0.033(1) 0.003(1) 0.0170(9) 0.0023(8) H1N 0.10(1) 0.0000 0.0000 0.0000 0.0000 0.0000 H3N 0.07(1) 0.0000 0.0000 0.0000 0.0000 0.0000 H2C 0.0553 0.0000 0.0000 0.0000 0.0000 0.0000 H4C 0.0503 0.0000 0.0000 0.0000 0.0000 0.0000 H5C 0.0546 0.0000 0.0000 0.0000 0.0000 0.0000 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag P O5 1.503(1) . no P O4 1.504(1) . no P O3 1.570(1) . no P C7 1.802(2) . no O1 C6 1.297(2) . no O2 C6 1.194(2) . no O1 H1O 0.85(3) . no O3 H3O 0.92(3) . no C6 C7 1.507(2) . no C7 H7C7 0.950 . no C7 H8C7 0.952 . no N1 C2 1.321(3) . no N1 C5 1.361(3) . no N1 H1N 0.93(4) . no N3 C2 1.309(3) . no N3 C4 1.359(3) . no N3 H3N 0.86(3) . no C2 H2C 0.948 . no C4 C5 1.347(3) . no C4 H4C 0.953 . no C5 H5C 0.949 . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O5 P O4 116.06(7) . . no O5 P O3 106.90(8) . . no O5 P C7 110.18(8) . . no O4 P O3 110.78(8) . . no O4 P C7 107.20(8) . . no O3 P C7 105.20(8) . . no C6 O1 H1O 107(2) . . no P O3 H3O 110(2) . . no O1 C6 O2 122.6(2) . . no O1 C6 C7 113.4(2) . . no O2 C6 C7 124.0(2) . . no P C7 C6 113.6(1) . . no P C7 H7C7 108.45 . . no P C7 H8C7 108.38 . . no C6 C7 H7C7 108.60 . . no C6 C7 H8C7 108.38 . . no H7C7 C7 H8C7 109.33 . . no C2 N1 C5 108.5(2) . . no C2 N1 H1N 134(2) . . no C5 N1 H1N 117(2) . . no C2 N3 C4 109.1(2) . . no C2 N3 H3N 124(2) . . no C4 N3 H3N 127(2) . . no N1 C2 N3 108.7(2) . . no N1 C2 H2C 125.42 . . no N3 C2 H2C 125.90 . . no N3 C4 C5 106.8(2) . . no N3 C4 H4C 126.85 . . no C5 C4 H4C 126.38 . . no N1 C5 C4 107.0(2) . . no N1 C5 H5C 126.24 . . no C4 C5 H5C 126.79 . . no