Synthesis and structures of two isostructural phosphites, Al~2~(HPO~3~)~3~ and Ga~2~(HPO~3~)~3~
Morris, Russell E.; Attfield, Martin P.; Cheetham, Anthony K.; Acta Crystallographica Section C 50 (1994) 473–476; doi:10.1107/S0108270193009217

data_2009601
_publ_section_title
;
 Synthesis and structures of two isostructural phosphites,
 Al~2~(HPO~3~)~3~ and Ga~2~(HPO~3~)~3~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              473
_journal_page_last               476
_journal_paper_doi               10.1107/S0108270193009217
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '(Al 3+)2, (H O3 P 2-)3'
_chemical_formula_sum            'Al2 H3 O9 P3'
_chemical_formula_weight         293.3
_chemical_name_systematic        ' Aluminium hydrogen phosphite'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.8580(10)
_cell_length_b                   7.8580(10)
_cell_length_c                   7.0860(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.38
_cell_measurement_theta_min      7.79
_cell_volume                     378.93(9)
_computing_data_collection       'Enraf-Nonius software'
_computing_data_reduction        'RC85 (Baird, 1987)'
_computing_structure_refinement
'CRYSTALS (Watkin, Carruthers & Betteridge, 1985)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3406
_diffrn_reflns_theta_max         35
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.249
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  .94
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      2.575
_exptl_crystal_description       'Hexagonal prism'
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.3
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     29
_refine_ls_number_reflns         398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0177
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Tukey-Prince fitted using Chebyshev poly'
_refine_ls_wR_factor_all         0.0185
_reflns_number_observed          398
_reflns_number_total             596
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1025.cif
_cod_data_source_block           aluminium
_cod_depositor_comments
;
 Adding the _atom_type_symbol data item to the _atom_type loop.
 The values of the _atom_type_symbol data item were inferred from
 the _atom_site_type_symbol and _atom_site_label data items.

 Antanas Vaitkus,
 2017-01-11

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 4 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value '\y-scan' was replaced with
the value 'psi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        378.99
_cod_database_code               2009601