Crystal structure of imidazolium trialuminium dodecaoxotriphosphate monohydroxide, [C3H5N2][Al3P3O12(OH)], AlPO4-21
Kazumasa Sugiyama; Junya Takashima; Michiyo Genba; Tokuhei Tagai; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 140–; doi:

data_8102421
_publ_contact_author
;
      Dr Kazumasa Sugiyama
      Institute for Materials Research (IMR)
      Tohoku University
      Katahira Aoba-ku
      Sendai 980-8577
      Japan
;
_publ_section_title
;
 Crystal structure of imidazolium trialuminium dodecaoxotriphosphate
 monohydroxide, [C3H5N2][Al3P3O12(OH)], AlPO4-21
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              140
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'Al3 H O13 P3, C3 H5 N2'
_chemical_formula_sum            'C3 H6 Al3 N2 O13 P3'
_chemical_formula_weight         451.95
_chemical_name_common
;
imidazolium trialuminium triphosphrous hydroxloxide
;
_chemical_name_systematic
;
 imidazolium trialuminium triphosphrous hydroxloxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-01-05 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.357(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6191(4)
_cell_length_b                   17.8031(10)
_cell_length_c                   9.0257(5)
_cell_measurement_reflns_used    10591
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      3.09
_cell_volume                     1321.90(12)
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corporation, 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    'Parise and Day,1985'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10515
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Higashi,1985)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0405P)^2^+4.5089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                2386
_reflns_number_total             2987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2538.cff
_cod_data_source_block           im064
_cod_original_sg_symbol_H-M      ' P 21/n'
_cod_database_code               8102421