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