Redetermination of durangite, NaAl(AsO~4~)F
Downs, Gordon W.; Yang, Betty N.; Thompson, Richard M.; Wenz, Michelle D.; Andrade, Marcelo B.; Acta Crystallographica Section E 68 (2012) i86–i87; doi:10.1107/S160053681204384X

data_2236705
_publ_section_title
;
 Redetermination of durangite, NaAl(AsO~4~)F
;
_journal_coeditor_code           WM2690
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i86
_journal_page_last               i87
_journal_paper_doi               10.1107/S160053681204384X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'(Na0.95 Li0.05) (Al0.91 Fe0.09) (As O4) (F0.73 O H0.27)'
_chemical_formula_moiety
'Al0.91 As F0.73 Fe0.09 H0.27 Li0.05 Na0.95 O4.27'
_chemical_formula_sum
'Al0.91 As F0.73 Fe0.09 H0.27 Li0.05 Na0.95 O4.27'
_chemical_formula_weight         208.88
_chemical_name_common            Durangite
_chemical_name_systematic
;
Sodium aluminium arsenate fluoride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.447(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5789(5)
_cell_length_b                   8.5071(6)
_cell_length_c                   7.0212(5)
_cell_measurement_reflns_used    2164
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.685
_cell_measurement_theta_min      4.184
_cell_volume                     354.83(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XtalDraw (Downs & Hall-Wallace, 2003)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2509
_diffrn_reflns_theta_full        32.63
_diffrn_reflns_theta_max         32.63
_diffrn_reflns_theta_min         4.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.179
_exptl_absorpt_correction_T_max  0.4611
_exptl_absorpt_correction_T_min  0.4293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             395
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.470
_refine_ls_extinction_coef       0.0311(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         645
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0126
_refine_ls_R_factor_gt           0.0125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0158P)^2^+0.3997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0325
_refine_ls_wR_factor_ref         0.0326
_reflns_number_gt                641
_reflns_number_total             645
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2690.cif
_cod_data_source_block           I
_cod_original_cell_volume        354.83(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236705
_cod_database_fobs_code          2236705