Two forms of aluminium phosphate tridymite from X-ray powder data
Graetsch, Heribert; Acta Crystallographica Section C 56 (2000) 401–403; doi:10.1107/S0108270199015164

data_2010795
_publ_section_title
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 Two forms of aluminium phosphate tridymite from X-ray powder data
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              401
_journal_page_last               403
_journal_paper_doi               10.1107/S0108270199015164
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Al P O4'
_chemical_formula_moiety         'Al P O4'
_chemical_formula_structural     'Al P O4'
_chemical_formula_sum            'Al O4 P'
_chemical_formula_weight         121.95
_chemical_name_systematic        'aluminum phosphate'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'F 1'
_space_group_name_H-M_alt        'F 1'
_cell_angle_alpha                90.006(8)
_cell_angle_beta                 90.026(4)
_cell_angle_gamma                89.983(5)
_cell_formula_units_Z            160
_cell_length_a                   10.0132(4)
_cell_length_b                   17.3635(6)
_cell_length_c                   82.496(3)
_cell_measurement_reflns_used    5601
_cell_measurement_temperature    295
_cell_measurement_theta_max      45
_cell_measurement_theta_min      5
_cell_volume                     14343.1(9)
_computing_cell_refinement       'GSAS (Larson & von Dreele, 1994)'
_computing_data_collection       'DIFFRAC-AT V3.0)'
_computing_data_reduction        GSAS
_computing_molecular_graphics    'WATOMS 3.0 (E. Dowty, 1994)'
_computing_publication_material  'WINWORD 6.0'
_computing_structure_refinement  GSAS
_computing_structure_solution    GSAS
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Siemens D5000'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  'primary Ge(111) monochromator'
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_limit_l_min       -76
_diffrn_reflns_number            5601
_diffrn_reflns_theta_max         45
_exptl_absorpt_coefficient_mu    8.161
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.2590(10)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9600
_refine_diff_density_max         .388
_refine_diff_density_min         -.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.16
_refine_ls_goodness_of_fit_obs   2.16
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    960
_refine_ls_number_parameters     745
_refine_ls_number_reflns         5601
_refine_ls_R_factor_obs          .0332
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[Y(obs)]**1/2'
_refine_ls_weighting_scheme      calc
_reflns_number_observed          5601
_reflns_number_total             5601
_reflns_observed_criterion       none
_cod_data_source_file            br1269.cif
_cod_data_source_block           triclinic-AlPO4
_cod_depositor_comments
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 Updating space group information.

 2018-06-13,
 Antanas Vaitkus

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[Y(obs)]**1/2' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[Y(obs)]**1/2'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        14343.2(9)
_cod_database_code               2010795