Organotemplate-free hydrothermal synthesis of an aluminophosphate molecular sieve with AEN zeotype topology and properties of its derivatives
Yanyan Wang; Yanjun Sun; Ying Mu; Chuanqi Zhang; Jiyang Li; Jihong Yu; Chem.Commun. 50 (2014) 15400–; doi:10.1039/C4cc06319H

data_7116045
_publ_section_title
;
 Organotemplate-free hydrothermal synthesis of an aluminophosphate
 molecular sieve with AEN zeotype topology and properties of its
 derivatives
;
_journal_name_full               Chem.Commun.
_journal_page_first              15400
_journal_paper_doi               10.1039/C4cc06319H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'Al6 H10 Na2 O30 P6'
_chemical_formula_weight         883.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.495(4)
_cell_length_b                   10.321(2)
_cell_length_c                   13.577(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2451.5(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21860
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.9069
_exptl_absorpt_correction_T_min  0.7278
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.21(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5516
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.0232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                4881
_reflns_number_total             5516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc06319h2.cif
_cod_data_source_block           JU93
_cod_original_cell_volume        2451.4(9)
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_original_formula_sum        'H10 Al6 Na2 O30 P6'
_cod_database_code               7116045