Li3[Al(PO4)2(H2O)1.5] and Na[AlP2O7]：from 2D Layered Polar to 3D Centrosymmetric Framework Structures
Li, Xinlei; Zhang, Yang; Pan, Yang; Hao, Yucheng; Lin, Yuan; Li, Haijian; Li, Minghua; Fan, Changzeng; Alekseev, Evgeny V.; CrystEngComm  (2022) –; doi:10.1039/D2CE00994C

data_7245445
_publ_section_title
;
 Li3[Al(PO4)2(H2O)1.5] and Na[AlP2O7]&#xFF1A;from 2D Layered Polar to 3D
 Centrosymmetric Framework Structures
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00994C
_journal_year                    2022
_chemical_formula_sum            'Al Li3 O9.5 P2'
_chemical_formula_weight         261.74
_space_group_crystal_system      tetragonal
_space_group_IT_number           75
_space_group_name_Hall           'P 4'
_space_group_name_H-M_alt        'P 4'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-02-16 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9897(3)
_cell_length_b                   10.9897(3)
_cell_length_c                   5.9946(3)
_cell_measurement_temperature    293(2)
_cell_volume                     723.99(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3429
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.453
_diffrn_reflns_theta_min         1.853
_exptl_absorpt_coefficient_mu    0.754
_exptl_crystal_density_diffrn    2.401
_exptl_crystal_F_000             512
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details
;
 Flack x determined using 467 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.809
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         1289
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.809
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          2.088
_refine_ls_shift/su_mean         0.298
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1579P)^2^+0.0185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1325
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                1215
_reflns_number_total             1289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00994c2.cif
_cod_data_source_block           a
_cod_original_formula_sum        'Al Li3 O9.50 P2'
_cod_database_code               7245445
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              37089
_shelx_hkl_checksum              97611