Crystal structure of tri(4-methylimidazolium)trialuminium tetraphosphorous oxide, [Al3P4O16][C4H7N2]3
Kazumasa Sugiyama; Jyunya Takashima; Tokuhei Tagai; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 200–; doi:

data_8102256
_publ_section_title
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 Crystal structure of tri(4-methylimidazolium)trialuminium
 tetraphosphorous oxide, [Al3P4O16][C4H7N2]3
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              200
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'Al3 O16 P4, 3(C4 H7 N2)'
_chemical_formula_sum            'C12 H21 Al3 N6 O16 P4'
_chemical_formula_weight         710.17
_chemical_melting_point          ?
_chemical_name_common
;             
Tri(4-methylimidazolium) trialuminium tetraphosphorou oxide
;
_chemical_name_systematic
;
Tri(4-methylimidazolium) trialuminium tetraphosphorou oxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.387(1)
_cell_angle_beta                 88.316(1)
_cell_angle_gamma                80.376(1)
_cell_formula_units_Z            2
_cell_length_a                   8.8090(3)
_cell_length_b                   10.6835(3)
_cell_length_c                   14.5940(6)
_cell_measurement_reflns_used    20677
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.70
_cell_measurement_theta_min      1.43
_cell_volume                     1321.41(8)
_computing_cell_refinement       'PROCESS AUTO (Rigaku Corp., 1998)'
_computing_data_collection       'PROCESS AUTO (Rigaku Corp., 1998)'
_computing_data_reduction        'PROCESS AUTO (Rigaku Corp., 1998)'
_computing_molecular_graphics    'ATOMS Ver.6.2 (Dowty, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID image-plate'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15886
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  0.9174
_exptl_absorpt_correction_T_min  0.8868
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.587
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0985P)^2^+4.3591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                5101
_reflns_number_total             5923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2216.cff
_cod_data_source_block           4im
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
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_cod_database_code               8102256