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_7240209
_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            'Al1.17 O6.33 P1.83'
_chemical_formula_weight         189.59
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-10 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.8692(5)
_cell_length_b                   7.8692(5)
_cell_length_c                   7.0721(6)
_cell_measurement_reflns_used    916
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3740
_cell_measurement_theta_min      2.9800
_cell_volume                     379.26(5)
_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 0.860
_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  0.0366
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1550
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.446
_diffrn_reflns_theta_min         2.989
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47494
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.490
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         356
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0245P)^2^+0.0506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                296
_reflns_number_total             356
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00075b2.cif
_cod_data_source_block           a_CCDC1
_cod_original_cell_volume        379.26(6)
_cod_database_code               7240209
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              67176