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_2010796
_publ_section_title
;
 Two forms of aluminium phosphate tridymite from X-ray powder data
;
_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_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 117.8164(13)
_cell_angle_gamma                90.0
_cell_formula_units_Z            48
_cell_length_a                   37.3863(16)
_cell_length_b                   5.0455(2)
_cell_length_c                   26.2217(10)
_cell_measurement_reflns_used    3075
_cell_measurement_temperature    295
_cell_measurement_theta_max      42.5
_cell_measurement_theta_min      7.5
_cell_volume                     4374.7(3)
_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       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3075
_diffrn_reflns_theta_max         42.5
_exptl_absorpt_coefficient_mu    8.027
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.2220(10)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2880
_refine_diff_density_max         .893
_refine_diff_density_min         -.783
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.79
_refine_ls_goodness_of_fit_obs   1.79
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    576
_refine_ls_number_parameters     459
_refine_ls_number_reflns         3075
_refine_ls_R_factor_obs          .0727
_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          3075
_reflns_number_total             3075
_reflns_observed_criterion       none
_cod_data_source_file            br1269.cif
_cod_data_source_block           monoclinic-AlPO4
_cod_depositor_comments
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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 
;
_cod_original_cell_volume        4374.7(4)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2010796