Structure refinement of (NH~4~)~3~Al~2~(PO~4~)~3~ prepared by ionothermal synthesis in phosphonium based ionic liquids ‒ a redetermination
Nicholas, Christopher P.; Mowat, John P.S.; Broach, Robert W.; Acta Crystallographica Section E 75 (2019) 1897–1901; doi:10.1107/S2056989019015330

data_2243204
_publ_section_title
;
 Structure refinement of (NH~4~)~3~Al~2~(PO~4~)~3~ prepared by ionothermal
 synthesis in phosphonium based ionic liquids -- a redetermination
;
_journal_coeditor_code           WM5528
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1897
_journal_page_last               1901
_journal_paper_doi               10.1107/S2056989019015330
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '(N H4)3 Al2 (P O4)3'
_chemical_formula_sum            'Al2 H12 N3 O12 P3'
_chemical_formula_weight         392.99
_chemical_name_systematic
;
Triammonium dialuminium tris(phosphate)
;
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.98884(6)
_cell_length_b                   17.01605(10)
_cell_length_c                   8.67653(5)
_cell_measurement_temperature    100
_cell_volume                     1327.115(14)
_computing_data_collection       'local program at 11BM'
_computing_data_reduction
;
GSAS (Larson & Von Dreele, 2000)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
GSAS (Larson & Von Dreele, 2000)
;
_computing_structure_solution    'coordinates from an isotypic structure'
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  11BM_synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.373811
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
;
_pd_block_id                     2011-03-01T13:51|34243-94|Bob_Broach|11BM
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_meas_number_of_points        49495
_pd_meas_scan_method             cont
_pd_phase_name                   AlPO4
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        20
_pd_proc_2theta_range_min        2.45
_pd_proc_info_datetime           2011-03-01T13:51:28
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 11 terms.
 Shifted Chebyshev function of 1st kind
      1:    111.086     2:   -42.2923     3:    17.4011     4:   -1.76183
      5:   -7.25556     6:    2.97020     7:    2.60010     8:   -3.84672
      9:    5.91765    10:   -3.48127    11:    1.19076
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  18 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl.
Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Microstrain broadening by P.W. Stephens,  (1999). J. Appl.
Cryst.,32,281-289.
Peak tails are ignored  where the intensity is below 0.0010 times the peak
  Aniso. broadening axis   1.0   0.0   0.0
;
_pd_proc_ls_prof_R_factor        0.0824
_pd_proc_ls_prof_wR_expected     0.0596
_pd_proc_ls_prof_wR_factor       0.1008
_pd_proc_number_of_points        49495
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              0.70
_pd_spec_size_equat              0.70
_pd_spec_size_thick              0.001
_refine_ls_goodness_of_fit_all   1.69
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_restraints     20
_refine_ls_shift/su_max          0.17
_refine_ls_shift/su_mean         0.01
_reflns_number_total             608
_cod_data_source_file            wm5528sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1327.114(17)
_cod_database_code               2243204