Site-directed cation ordering in chabazite-type Al<sub><i>x</i></sub>Ga<sub>1-<i>x</i></sub>PO<sub>4</sub>-34 frameworks revealed by NMR crystallography.
Dawson, Daniel M.; Clayton, Jasmine A.; Marshall, Thomas H. D.; Guillou, Nathalie; Walton, Richard I.; Ashbrook, Sharon E.; Chemical science 15 (2024) 4374–4385; doi:10.1039/d3sc06924a

data_1570998
_publ_section_title
;
 Site-directed cation ordering in chabazite-type
 Al<sub><i>x</i></sub>Ga<sub>1-<i>x</i></sub>PO<sub>4</sub>-34 frameworks
 revealed by NMR crystallography.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              4374
_journal_page_last               4385
_journal_paper_doi               10.1039/d3sc06924a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C4 H7 Al3 F N2 O12 P3'
_chemical_formula_weight         467.97
_chemical_name_mineral           ?Structure?
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2023-12-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                88.9517(7)
_cell_angle_beta                 102.1483(7)
_cell_angle_gamma                93.1108(7)
_cell_formula_units_Z            2
_cell_length_a                   9.30794(7)
_cell_length_b                   9.15665(7)
_cell_length_c                   9.15459(9)
_cell_measurement_temperature    293
_cell_volume                     761.626(11)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  TOPAS
_computing_structure_solution    TOPAS
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'mythen detector'
_diffrn_radiation_monochromator  'Si(111) double monochromator'
_diffrn_radiation_type           'X-ray synchrotron'
_diffrn_radiation_wavelength     0.826855
_diffrn_source                   Synchrotron
_exptl_crystal_colour            Colourless
_exptl_crystal_description       polycristaline
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        92.132
_pd_meas_2theta_range_min        2.084
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        70.000
_pd_proc_2theta_range_min        4.5000
_pd_proc_ls_background_function  'Chebychev polynomial and two additional peaks'
_pd_proc_ls_profile_function
'Thompson-Cox-Hastings pseudo-Voigt function + Stephens model'
_pd_proc_ls_prof_R_factor        0.043
_pd_proc_ls_prof_wR_factor       0.064
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   5.66
_refine_ls_number_reflns         4331
_refine_ls_R_I_factor            0.046
_cod_data_source_file            d3sc06924a2.cif
_cod_data_source_block           AlPO4-Hmim
_cod_depositor_comments          'Adding full bibliography for 1570998.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1570998
_refine_ls_number_structural_parameters 72
_refine_ls_number_profile_parameters 47