#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/83/2238315.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_2238315
loop_
_publ_author_name
'Jouini, Raja'
'Bouzidi, Chahira'
'Zid, Mohamed Faouzi'
'Driss, Ahmed'
_publ_section_title
;
 K~0.78~Na~0.22~MoO₂AsO₄
;
_journal_coeditor_code           BR2228
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i47
_journal_paper_doi               10.1107/S1600536813018540
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'K0.78 Na0.22 Mo O2 As O4'
_chemical_formula_moiety         'As Mo O6, 0.11(Na2), 0.78(K)'
_chemical_formula_sum            'As K0.78 Mo Na0.22 O6'
_chemical_formula_weight         302.47
_chemical_name_systematic
;
Potassium sodium dioxidomolybdenum(VI) arsenate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5672(9)
_cell_length_b                   6.6323(8)
_cell_length_c                   6.9621(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     487.94(9)
_computing_cell_refinement
'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Diamond  (Brandenburg, 1998)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1413
_diffrn_reflns_theta_full        26.95
_diffrn_reflns_theta_max         26.95
_diffrn_reflns_theta_min         3.50
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.050
_exptl_absorpt_correction_T_max  0.098
_exptl_absorpt_correction_T_min  0.025
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             561
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.640
_refine_diff_density_min         -1.127
_refine_ls_extinction_coef       0.041(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         576
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0246
_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)+(0.0355P)²+0.6861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                553
_reflns_number_total             576
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br2228.cif
_cod_data_source_block           I
_cod_database_code               2238315
_cod_database_fobs_code          2238315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
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
Mo Mo1 0.33773(3) 0.2500 0.04848(5) 0.0073(2) Uani d S 1 2
As As1 0.15597(4) 0.2500 0.46230(6) 0.0063(2) Uani d S 1 2
K K1 0.0000 0.0000 1.0000 0.026(2) Uani d SP 0.78(4) 2
Na Na1 0.019(4) 0.004(7) 0.909(13) 0.045(8) Uani d P 0.11(2) 1
O O1 0.4059(3) 0.2500 0.8266(5) 0.0162(7) Uani d S 1 2
O O2 0.5287(3) 0.2500 0.1823(5) 0.0112(6) Uani d S 1 2
O O3 0.1832(3) 0.2500 0.9890(5) 0.0221(8) Uani d S 1 2
O O4 0.1507(2) 0.0449(4) 0.6066(3) 0.0135(5) Uani d . 1 1
O O5 0.2973(3) 0.2500 0.3516(4) 0.0108(6) Uani d S 1 2
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
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
O3 Mo1 O1 1_554 1_554 100.77(16)
O3 Mo1 O4 1_554 7_665 96.26(7)
O1 Mo1 O4 1_554 7_665 99.06(7)
O3 Mo1 O4 1_554 2_554 96.26(7)
O1 Mo1 O4 1_554 2_554 99.06(7)
O4 Mo1 O4 7_665 2_554 155.61(13)
O3 Mo1 O5 1_554 . 92.79(14)
O1 Mo1 O5 1_554 . 166.44(13)
O4 Mo1 O5 7_665 . 79.28(7)
O4 Mo1 O5 2_554 . 79.28(7)
O3 Mo1 O2 1_554 . 169.45(15)
O1 Mo1 O2 1_554 . 89.78(14)
O4 Mo1 O2 7_665 . 81.94(6)
O4 Mo1 O2 2_554 . 81.94(6)
O5 Mo1 O2 . . 76.66(12)
O2 As1 O5 6_556 . 115.90(16)
O2 As1 O4 6_556 8_565 109.23(9)
O5 As1 O4 . 8_565 107.55(9)
O2 As1 O4 6_556 . 109.23(10)
O5 As1 O4 . . 107.55(9)
O4 As1 O4 8_565 . 107.03(16)
O3 K1 O2 5_557 6_557 116.53(10)
O3 K1 O2 . 6_557 63.47(10)
O3 K1 O2 5_557 2 63.47(10)
O3 K1 O2 . 2 116.53(10)
O3 K1 O5 5_557 6_557 78.48(7)
O3 K1 O5 . 6_557 101.52(7)
O2 K1 O5 6_557 6_557 57.05(9)
O2 K1 O5 2 6_557 122.95(9)
O3 K1 O5 5_557 2 101.52(7)
O3 K1 O5 . 2 78.48(7)
O2 K1 O5 6_557 2 122.95(9)
O2 K1 O5 2 2 57.05(9)
O3 K1 O1 5_557 2 82.47(8)
O3 K1 O1 . 2 97.53(8)
O2 K1 O1 6_557 2 71.87(6)
O2 K1 O1 2 2 108.13(6)
O5 K1 O1 6_557 2 107.00(8)
O5 K1 O1 2 2 73.00(8)
O3 K1 O1 5_557 6_557 97.53(8)
O3 K1 O1 . 6_557 82.47(8)
O2 K1 O1 6_557 6_557 108.13(6)
O2 K1 O1 2 6_557 71.87(6)
O5 K1 O1 6_557 6_557 73.00(8)
O5 K1 O1 2 6_557 107.00(8)
O3 K1 O4 5_557 5_557 62.19(9)
O3 K1 O4 . 5_557 117.81(9)
O2 K1 O4 6_557 5_557 54.95(7)
O2 K1 O4 2 5_557 125.05(7)
O5 K1 O4 6_557 5_557 51.47(6)
O5 K1 O4 2 5_557 128.53(6)
O1 K1 O4 2 5_557 57.25(7)
O1 K1 O4 6_557 5_557 122.75(7)
O3 K1 O4 5_557 . 117.81(9)
O3 K1 O4 . . 62.19(9)
O2 K1 O4 6_557 . 125.05(7)
O2 K1 O4 2 . 54.95(7)
O5 K1 O4 6_557 . 128.53(6)
O5 K1 O4 2 . 51.47(6)
O1 K1 O4 2 . 122.75(7)
O1 K1 O4 6_557 . 57.25(7)
O2 Na1 O3 2 . 141(4)
O2 Na1 O4 2 . 69(2)
O3 Na1 O4 . . 74.2(19)
O2 Na1 O5 2 2 66.1(13)
O3 Na1 O5 . 2 86.5(11)
O4 Na1 O5 . 2 62.1(16)
O2 Na1 O1 2 6_557 86(2)
O3 Na1 O1 . 6_557 93(2)
O4 Na1 O1 . 6_557 70(2)
O5 Na1 O1 2 6_557 131(4)
O2 Na1 O3 2 5_557 65.1(9)
O3 Na1 O3 . 5_557 152(4)
O4 Na1 O3 . 5_557 134(2)
O5 Na1 O3 2 5_557 102.7(16)
O1 Na1 O3 6_557 5_557 100.6(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mo1 O3 1_554 1.685(3)
Mo1 O1 1_554 1.704(3)
Mo1 O4 7_665 2.001(2)
Mo1 O4 2_554 2.001(2)
Mo1 O5 . 2.153(3)
Mo1 O2 . 2.223(3)
As1 O2 6_556 1.680(3)
As1 O5 . 1.681(3)
As1 O4 8_565 1.692(2)
As1 O4 . 1.692(2)
K1 O3 5_557 2.550(3)
K1 O3 . 2.550(3)
K1 O2 6_557 2.781(3)
K1 O2 2 2.781(3)
K1 O5 6_557 2.899(2)
K1 O5 2 2.899(2)
K1 O1 2 2.985(3)
K1 O1 6_557 2.985(3)
K1 O4 5_557 3.182(2)
K1 O4 . 3.182(2)
Na1 O2 2 2.36(5)
Na1 O3 . 2.45(3)
Na1 O4 . 2.54(9)
Na1 O5 2 2.60(4)
Na1 O1 6_557 2.61(7)
Na1 O3 5_557 2.81(6)
