Ring templated nanochannel architecture of imidazolium phosphonoacetate
Videnova-Adrabińska, Veneta; Journal of Materials Chemistry 12 (2002) 2931–2935; doi:10.1039/b202064p

data_7205020
_publ_section_title
;
 Ring templated nanochannel architecture of imidazolium
 phosphonoacetate
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2931
_journal_page_last               2935
_journal_paper_doi               10.1039/b202064p
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C5 H9 N2 O5 P'
_chemical_formula_weight         208.11
_chemical_melting_point          176.0(10)
_chemical_name_common            'Imidazolium acetophosphonate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'mixed geom and diff maps'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.65(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.318(1)
_cell_length_b                   15.358(2)
_cell_length_c                   10.804(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      13.30
_cell_volume                     878.1(3)
_computing_molecular_graphics    'ORTEP PLUTO'
_computing_publication_material  PLUTO
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL DIRDIF'
_diffrn_ambient_temperature      297
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       scanning
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3525
_diffrn_reflns_theta_max         29.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '50 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_type   'using DIFABS (trans. factors 0.67 -1.43)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.68
_refine_ls_extinction_coef       0.11976E-03
_refine_ls_extinction_method     TEXSAN
_refine_ls_goodness_of_fit_ref   1.88
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2657
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.050
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4^Fo^2^/s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.065
_reflns_number_observed          2214
_reflns_number_total             2657
_reflns_observed_criterion       '>2.0 sigma(I)'
_cod_data_source_file            b202064p.txt
_cod_data_source_block           Imidazolium_phosphonoacetate
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '175-177' was changed to '176.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4^Fo^2^/s^2^(Fo^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4^Fo^2^/s^2^(Fo^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        878.2(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C5 H9 N2 O5 P '
_cod_database_code               7205020
_refine_ls_extinction_           'expression Ibers, J.A., & Hamilton, W.C'