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_7240208
_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        'b-H Al Na O5 P'
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_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                   6.1977(2)
_cell_length_b                   6.1977(2)
_cell_length_c                   10.3826(9)
_cell_measurement_reflns_used    513
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6750
_cell_measurement_theta_min      3.8210
_cell_volume                     398.81(4)
_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 0.800
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            629
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.730
_diffrn_reflns_theta_min         3.829
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94706
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.680
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.007
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.368
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         160
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.325
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0700
_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^)+(0.0752P)^2^+9.9917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.1856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                153
_reflns_number_total             160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00075b2.cif
_cod_data_source_block           b
_cod_original_formula_sum        'H Al Na O5 P'
_cod_database_code               7240208
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              55351