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_7245446
_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 Na O7 P2'
_chemical_formula_weight         223.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 106.039(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3960(6)
_cell_length_b                   9.7388(7)
_cell_length_c                   8.2067(7)
_cell_measurement_reflns_used    2217
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1020
_cell_measurement_theta_min      3.5350
_cell_volume                     568.10(8)
_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 0.998
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1530
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2718
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.376
_diffrn_reflns_theta_max         24.376
_diffrn_reflns_theta_min         3.549
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.980
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.618
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         2718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1628P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2135
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2375
_reflns_number_total             2718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00994c2.cif
_cod_data_source_block           b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7245446
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              70295
_shelx_hkl_checksum              41334