Rietveld refinement of a natural cobaltian mansfieldite from synchrotron data
Zoppi, Matteo; Pratesi, Giovanni; Acta Crystallographica Section E 65 (2009) i6–i7; doi:10.1107/S1600536808044127

data_2220936
_publ_section_title
;
 Rietveld refinement of a natural cobaltian mansfieldite from
 synchrotron data
;
_journal_coeditor_code           WM2209
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i6
_journal_page_last               i7
_journal_paper_doi               10.1107/S1600536808044127
_journal_volume                  65
_journal_year                    2009
_chemical_compound_source
'Mt. Cobalt, Cloncurry District, Queensland, Australia'
_chemical_formula_iupac          'Al As O4, 2H2 O'
_chemical_formula_moiety         '(Al0.95 Co0.05) As O4,2(H2 O)'
_chemical_formula_sum            'Al0.95 As Co0.05 H4 O6'
_chemical_formula_weight         203.53
_chemical_name_mineral           Mansfieldite
_chemical_name_systematic
;
aluminium orthoarsenate(V) dihydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.79263(11)
_cell_length_b                   9.79795(10)
_cell_length_c                   10.08393(11)
_cell_measurement_temperature    298
_cell_volume                     868.728(17)
_computing_cell_refinement
'GSAS (Larson & Von Dreele, 2004) and EXPGUI (Toby, 2001)'
_computing_data_collection       'local image plate reading software '
_computing_data_reduction        'FIT2D (Hammersley, 1997)'
_computing_molecular_graphics    'VICS (Izumi & Dilanian, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement
'GSAS (Larson & Von Dreele, 2004) and EXPGUI (Toby, 2001)'
_computing_structure_solution    'atomic coordinates from Harrison (2000)'
_database_code_amcsd             0010489
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'ESRF BM08 Beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68780
_exptl_absorpt_coefficient_mu    7.25
_exptl_absorpt_correction_T_max  0.09515
_exptl_absorpt_correction_T_min  0.07184
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
Debye-Scherrer, Term (= MU.r/wave) = 2.4540.
Correction is not refined.
;
_exptl_crystal_density_diffrn    3.112
_exptl_crystal_F_000             789
_refine_ls_goodness_of_fit_all   1.31
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_restraints     no
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[Y~i~]'
_refine_ls_weighting_scheme      calc
_reflns_number_total             998
_cod_data_source_file            wm2209.cif
_cod_data_source_block           I
_cod_original_cell_volume        868.728(16)
_cod_original_formula_sum        'Al0.95 As1 Co0.05 H4 O6'
_cod_database_code               2220936