Solvothermal aluminophosphate zeotype synthesis with ionic liquid precursors.
Wragg, David S.; Fullerton, Grace M.; Byrne, Peter J.; Slawin, Alexandra M. Z.; Warren, John E.; Teat, Simon J.; Morris, Russell E.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 4926–4932; doi:10.1039/c0dt01788d

data_7015640
_publ_section_title
;
 Solvothermal aluminophosphate zeotype synthesis with ionic liquid
 precursors.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4926
_journal_page_last               4932
_journal_paper_doi               10.1039/c0dt01788d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'Al2 H O12 P3, C5 H6 N'
_chemical_formula_sum            'C5 H7 Al2 N O12 P3'
_chemical_formula_weight         419.99
_chemical_name_common            'compound 3'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.090(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.522(4)
_cell_length_b                   20.101(10)
_cell_length_c                   8.846(4)
_cell_measurement_reflns_used    619
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      2.50
_cell_volume                     1413.8(12)
_computing_cell_refinement       'Bruker Apex'
_computing_data_collection       'Bruker Apex'
_computing_data_reduction        'Bruker Apex'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Platon, (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_source         'SRS daresbury laboratories'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69390
_diffrn_reflns_av_R_equivalents  0.1238
_diffrn_reflns_av_sigmaI/netI    0.1478
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8570
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2882
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                1662
_reflns_number_total             2882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01788d.txt
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7015640