Identification of hydrated phases in ALPO4-5, and explanation of their effect on the water sorption and dynamics
Kolokathis, Panagiotis D.; Nonnen, Thomas; Füldner, Gerrit; Papadopoulos, George K.; Microporous and Mesoporous Materials 329 (2022) 111501–; doi:10.1016/j.micromeso.2021.111501

data_1568330
_publ_section_title
;
 Identification of hydrated phases in ALPO4-5, and explanation of their
 effect on the water sorption and dynamics
;
_journal_name_full               'Microporous and Mesoporous Materials'
_journal_page_first              111501
_journal_paper_doi               10.1016/j.micromeso.2021.111501
_journal_volume                  329
_journal_year                    2022
_chemical_formula_moiety         '((AL P O4)24, (H2O)16), (H2O)20 '
_chemical_formula_sum            'Al24 H72 O132 P24'
_chemical_formula_weight         3575.359
_space_group_IT_number           3
_space_group_name_Hall           'P 2'
_space_group_name_H-M_alt        'P 1 1 2'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2'
_symmetry_space_group_name_H-M   'P 1 1 2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                89.6583
_cell_formula_units_Z            1
_cell_length_a                   23.7976
_cell_length_b                   13.7337
_cell_length_c                   8.41344
_cell_measurement_temperature    313.15
_cell_volume                     2749.708
_computing_data_collection       'Diffrac.EVA V4.0, Release 2014, Version 4.0'
_diffrn_ambient_temperature      313.15
_diffrn_measurement_device_type  'Bruker D8 advance'
_diffrn_radiation_probe          x-rays
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'Cu Ka'
_exptl_crystal_density_diffrn    2.159147
_exptl_crystal_description       rods
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location
'Fraunhofer Institute Of Solar Energy, Freiburg, Germany'
_pd_meas_2theta_range_inc        0.010209
_pd_meas_2theta_range_max        54.998829
_pd_meas_2theta_range_min        5.000000
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.010209
_pd_proc_2theta_range_max        54.998829
_pd_proc_2theta_range_min        5.000000
_pd_proc_info_excluded_regions   'coexistence of other phases'
_pd_proc_ls_prof_R_factor        10.5116
_pd_proc_ls_prof_wR_expected     9.7147
_pd_proc_ls_prof_wR_factor       10.6954
_pd_proc_number_of_points        4743
_cod_data_source_file            micmat_111501_ALPO4_5_RH_81_5_T_313K_mmc2.cif
_cod_data_source_block           (1)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 

 The _chemical_formula_sum 'A H72 L24 O132 P24' was wrong because AL was
 considered wrongly as A24 and L24
 The correct chemical formula
 is:
 _chemical_formula_sum 'Al24 H72 O132 P24'
;
_cod_original_cell_volume        2749.71
_cod_original_formula_sum        'Al24 P24 O132 H72'
_cod_database_code               1568330
_pd_proc_ls_prof_cr_factor       32.3369
_pd_proc_ls_prof_cwr_factor      11.9918
_pd_proc_ls_prof_cwr_expected    10.8923
_pd_proc_ls_prof_chi2            1.2121
_pd_proc_ls_prof_echi2           1.2465