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_7719533
_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         'Al8 O72 P24'
_chemical_formula_structural     'Al4 (P4 O12)3'
_chemical_formula_sum            'Al8 O72 P24'
_chemical_formula_weight         2111.1792
_chemical_name_common            'Aluminium tris(catena-phosphate(V))'
_chemical_name_structure_type    Al4(P4O12)3
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_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                90
_cell_formula_units_Z            2
_cell_length_a                   13.735(2)
_cell_length_b                   13.735(2)
_cell_length_c                   13.735(2)
_cell_measurement_temperature    298
_cell_measurement_theta_max      90
_cell_measurement_theta_min      0
_cell_volume                     2591.1(7)
_diffrn_ambient_pressure         1
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Huber Guinier powder camera G621'
_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     1.540596
_diffrn_reflns_number            106
_diffrn_reflns_theta_max         90
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.240(5)
_exptl_crystal_density_diffrn    2.706(1)
_pd_char_colour                  white
_pd_char_particle_morphology     powder
_pd_meas_number_of_points        3672
_pd_proc_ls_prof_R_factor        1.779
_pd_proc_ls_prof_wR_expected     3.189
_pd_proc_ls_prof_wR_factor       5.805
_pd_proc_number_of_points        3672
_refine_ls_goodness_of_fit_all   1.820
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          4.278
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         1.820
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              15
_reflns_limit_l_min              -15
_reflns_number_total             106
_cod_data_source_file            d5dt02141c2.cif
_cod_data_source_block           Al4P12O36
_cod_depositor_comments
'Adding full bibliography for 7719533--7719534.cif.'
_cod_original_cell_volume        2591.1(13)
_cod_database_code               7719533
_solution_special_details
; 

_computing_molecular_graphics     	  		'Diamond 4'
_computing_publication_material   	  		'TOPAS ACADEMIC 7.24'
_audit_creation_method		      	  		'TOPAS ACADEMIC 7.24'
_pd_calc_method                   	  		'Rietveld Refinement'
_computing_structure_refinement   	  		'TOPAS ACADEMIC 7.24'
;