Stability, structure, dynamics and thermal properties of C-type aluminium tris-dihydrogen phosphate.
Adediwura, Sheyi C.; Wied, Jan K.; Litterscheid, Christian F.; Schmedt Auf der Günne, Jörn; Dalton transactions (Cambridge, England : 2003) 54 (2025) 16727–16736; doi:10.1039/d5dt02141c

data_7719534
_publ_section_title
;
 Stability, structure, dynamics and thermal properties of C-type aluminium
 tris-dihydrogen phosphate.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16727
_journal_page_last               16736
_journal_paper_doi               10.1039/d5dt02141c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Al H6 O12 P3'
_chemical_formula_sum            'Al H6 O12 P3'
_chemical_formula_weight         317.9430
_chemical_name_common            Aluminiumtrisdihydrogenphosphate
_chemical_name_mineral           ??
_chemical_properties_physical    Hygroscopic
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_creation_method           'TOPAS ACADEMIC 7.24 + PLATON'
_audit_update_record
;
2025-09-04 deposited with the CCDC.	2025-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.6862(1)
_cell_length_b                   13.6862(1)
_cell_length_c                   9.1333(1)
_cell_measurement_temperature    298
_cell_measurement_theta_max      65.5
_cell_measurement_theta_min      5.000
_cell_volume                     1481.58(2)
_computing_molecular_graphics    'Diamond 4.0'
_computing_publication_material  'TOPAS ACADEMIC 7.24'
_computing_structure_refinement  'TOPAS ACADEMIC 7.24'
_diffrn_ambient_pressure         1
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'STOE Stadi P'
_diffrn_radiation_monochromator  Ge-111
_diffrn_radiation_polarisn_ratio 0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_number            63
_diffrn_reflns_theta_max         65.5
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.089(1)
_exptl_crystal_density_diffrn    2.13809(4)
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     powder
_pd_proc_ls_prof_R_factor        3.273
_pd_proc_ls_prof_wR_expected     0.885
_pd_proc_ls_prof_wR_factor       5.199
_refine_ls_goodness_of_fit_all   5.772
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     46
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         5.875
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              -15
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_total             63
_cod_data_source_file            d5dt02141c2.cif
_cod_data_source_block           C-AlH6P3O12
_cod_depositor_comments
'Adding full bibliography for 7719533--7719534.cif.'
_cod_original_cell_volume        1481.57(3)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               7719534