Highly Porous Aluminophosphates with Unique Three Dimensional Open Framework Structures from Mild Hydrothermal Syntheses
Hao, Yucheng; Pan, Yang; Lin, Yuan; He, Linbo; Ge, Guangjie; Ruan, Yu; Zhou, Haida; Xue, Yang; Koirala, Kisan; CrystEngComm  (2020) –; doi:10.1039/D0CE00075B

data_7240207
_publ_section_title
;
 Highly Porous Aluminophosphates with Unique Three Dimensional Open
 Framework Structures from Mild Hydrothermal Syntheses
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00075B
_journal_year                    2020
_chemical_formula_sum            'Al H Na O5 P'
_chemical_formula_weight         161.94
_chemical_name_systematic        'a-H Al Na O5 P'
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-18 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.45090(10)
_cell_length_b                   8.45090(10)
_cell_length_c                   4.7354(2)
_cell_measurement_reflns_used    684
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.2980
_cell_measurement_theta_min      5.2200
_cell_volume                     338.191(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            826
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.538
_diffrn_reflns_theta_min         7.412
_exptl_absorpt_coefficient_mu    10.361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51860
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.161
_exptl_crystal_description       Column
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.205
_refine_ls_abs_structure_details
;
 Flack x determined using 97 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1001P)^2^+2.2654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1793
_reflns_Friedel_coverage         0.459
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.875
_reflns_number_gt                316
_reflns_number_total             334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00075b2.cif
_cod_data_source_block           a
_cod_original_cell_volume        338.191(16)
_cod_original_formula_sum        'H Al Na O5 P'
_cod_database_code               7240207
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              89327