#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/67/2236705.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2236705
loop_
_publ_author_name
'Downs, Gordon W.'
'Yang, Betty N.'
'Thompson, Richard M.'
'Wenz, Michelle D.'
'Andrade, Marcelo B.'
_publ_section_title
;
 Redetermination of durangite, NaAl(AsO₄)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       'φ and ω 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   '(SADABS; 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0158P)²+0.3997P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Na Na 0.5000 0.17173(9) 0.2500 0.01324(16) Uani d SP 0.95000(10) 2
Li Li 0.5000 0.17173(9) 0.2500 0.01324(16) Uani d SP 0.05000(10) 2
Al Al 0.0000 0.0000 0.0000 0.00554(10) Uani d SP 0.91000(10) 2
Fe Fe 0.0000 0.0000 0.0000 0.00554(10) Uani d SP 0.09000(10) 2
As As 0.0000 0.314545(18) 0.2500 0.00504(7) Uani d S 1 2
O O1 0.19850(14) 0.43542(11) 0.41553(14) 0.00955(16) Uani d . 1 1
O O2 0.10283(15) 0.20307(10) 0.11309(15) 0.00838(15) Uani d . 1 1
F F 0.0000 0.06705(13) -0.2500 0.00719(18) Uani d SP 0.73000(10) 2
O OH 0.0000 0.06705(13) -0.2500 0.00719(18) Uani d SP 0.27000(10) 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na 0.0098(3) 0.0063(3) 0.0208(4) 0.000 0.0039(3) 0.000
Li 0.0098(3) 0.0063(3) 0.0208(4) 0.000 0.0039(3) 0.000
Al 0.00567(19) 0.0052(2) 0.00565(19) 0.00045(13) 0.00233(15) 0.00008(14)
Fe 0.00567(19) 0.0052(2) 0.00565(19) 0.00045(13) 0.00233(15) 0.00008(14)
As 0.00470(9) 0.00455(9) 0.00563(9) 0.000 0.00199(6) 0.000
O1 0.0072(3) 0.0093(4) 0.0103(4) -0.0026(3) 0.0020(3) -0.0032(3)
O2 0.0097(3) 0.0071(3) 0.0103(4) -0.0003(3) 0.0061(3) -0.0020(3)
F 0.0096(4) 0.0067(4) 0.0056(4) 0.000 0.0036(3) 0.000
OH 0.0096(4) 0.0067(4) 0.0056(4) 0.000 0.0036(3) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
F Al F 5 . 180.00(6)
F Al O1 5 8_455 87.68(3)
F Al O1 . 8_455 92.32(3)
F Al O1 5 4_545 92.32(3)
F Al O1 . 4_545 87.68(3)
O1 Al O1 8_455 4_545 180.00(8)
F Al O2 5 5 88.34(4)
F Al O2 . 5 91.66(4)
O1 Al O2 8_455 5 89.77(4)
O1 Al O2 4_545 5 90.23(4)
F Al O2 5 . 91.66(4)
F Al O2 . . 88.34(4)
O1 Al O2 8_455 . 90.23(4)
O1 Al O2 4_545 . 89.77(4)
O2 Al O2 5 . 180.00(7)
O1 As O1 . 2 104.31(6)
O1 As O2 . 2 109.50(5)
O1 As O2 2 2 110.89(4)
O1 As O2 . . 110.89(4)
O1 As O2 2 . 109.50(4)
O2 As O2 2 . 111.51(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Na F 7 2.2222(14)
Na O2 2_655 2.3799(9)
Na O2 . 2.3799(9)
Na O1 4_545 2.4069(11)
Na O1 3_545 2.4069(11)
Na O2 8_556 2.5708(10)
Na O2 7 2.5708(10)
Al F 5 1.8457(4)
Al F . 1.8457(4)
Al O1 8_455 1.8913(8)
Al O1 4_545 1.8913(8)
Al O2 5 1.9002(9)
Al O2 . 1.9002(9)
As O1 . 1.6761(8)
As O1 2 1.6761(8)
As O2 2 1.6852(9)
As O2 . 1.6852(9)
