#------------------------------------------------------------------------------
#$Date: 2025-10-02 01:56:31 +0300 (Thu, 02 Oct 2025) $
#$Revision: 302329 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/95/7719534.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7719534
loop_
_publ_author_name
'Adediwura, Sheyi Clement'
'Wied, Jan Konrad'
'Litterscheid, Christian Franz'
'Schmedt auf der Günne, Jörn'
_publ_section_title
;
 Stability, Structure, Dynamics and Thermal Properties of C-type
 Aluminiumtrisdihydrogenphosphate
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02141C
_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_original_cell_volume        1481.57(3)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               7719534
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+y, y, z+1/2 '
'-y, -x, z+1/2 '
'-y, x-y, z '
'-x+y, -x, z '
'x, x-y, z+1/2 '
'x-1/3, y+1/3, z+1/3 '
'-x+y-1/3, y+1/3, z-1/6 '
'-y-1/3, -x+1/3, z-1/6 '
'-y-1/3, x-y+1/3, z+1/3 '
'-x+y-1/3, -x+1/3, z+1/3 '
'x-1/3, x-y+1/3, z-1/6 '
'x+1/3, y-1/3, z-1/3 '
'-x+y+1/3, y-1/3, z+1/6 '
'-y+1/3, -x-1/3, z+1/6 '
'-y+1/3, x-y-1/3, z-1/3 '
'-x+y+1/3, -x-1/3, z-1/3 '
'x+1/3, x-y-1/3, z+1/6 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
P1 P 18 0.0033(3) 0.1623(2) 0.2656(9) 1 1.24(5)
AL1 Al 6 0 0 0 1 0.61(8)
O1 O 18 0.0340(5) 0.1271(5) 0.3998(9) 1 0.83(5)
O2 O 18 0.5811(3) 0.5354(3) 0.6204(9) 1 0.83(5)
O3 O 18 0.4512(3) 0.5045(3) 0.3784(8) 1 0.83(5)
O4 O 18 0.1251(5) 0.0307(5) 0.1256(9) 1 0.83(5)
H1 H 18 0.4967(2) 0.5153(2) 0.4631(6) 1 1.24(7)
H2 H 18 0.5506(2) 0.5401(2) 0.7123(6) 1 1.24(7)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 Al1 O2 41.08(11)
O1 P1 O2 59.3(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Al1 O1 3.971(8)
Al1 O2 9.528(6)
Al1 O3 7.424(5)
Al1 O4 1.925(8)
P1 O1 1.460(12)
P1 O2 7.664(7)
P1 O3 5.645(6)
P1 O4 3.270(10)
