#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/68/2236817.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_2236817
loop_
_publ_author_name
'Jouini, Raja'
'Zid, Mohamed Faouzi'
'Driss, Ahmed'
_publ_section_title
;
 Na₂MoO₂As₂O₇
;
_journal_coeditor_code           BR2214
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i93
_journal_paper_doi               10.1107/S1600536812048167
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Na2 Mo O2 As2 O7'
_chemical_formula_moiety         'As2 Mo O9, 2(Na0.50), Na'
_chemical_formula_structural     'Na2 Mo O2 As2 O7'
_chemical_formula_sum            'As2 Mo Na2 O9'
_chemical_formula_weight         435.76
_chemical_name_systematic
;
Disodium molybdenum dioxide diarsenate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.48(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1130(7)
_cell_length_b                   12.056(2)
_cell_length_c                   9.8030(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     826.63(18)
_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 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2280
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.661
_exptl_absorpt_correction_T_max  0.134
_exptl_absorpt_correction_T_min  0.037
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.747
_refine_ls_extinction_coef       0.0083(4)
_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   1.250
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0229P)²+2.4476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                1711
_reflns_number_total             1790
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br2214.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236817
_cod_database_fobs_code          2236817
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Mo Mo1 0.14180(4) 0.82040(3) 0.04354(3) 0.01031(11) Uani d . 1 1
As As1 0.42263(5) 0.83066(3) 0.78808(4) 0.01048(12) Uani d . 1 1
As As2 0.81207(5) 0.92725(3) 0.79392(4) 0.00972(12) Uani d . 1 1
Na Na1 0.3687(3) 0.09290(17) 0.8660(2) 0.0314(4) Uani d . 1 1
Na Na2 0.504(10) 0.986(5) 0.494(7) 0.047(7) Uani d P 0.50 1
Na Na3 0.9657(8) 0.9978(6) 0.4736(5) 0.0263(13) Uani d P 0.50 1
O O1 0.4007(4) 0.8279(2) 0.9549(3) 0.0166(6) Uani d . 1 1
O O2 0.3637(4) 0.9467(2) 0.7019(3) 0.0165(6) Uani d . 1 1
O O3 0.3405(4) 0.7092(2) 0.7129(3) 0.0151(5) Uani d . 1 1
O O4 0.0359(4) 0.8798(2) 0.8550(3) 0.0142(5) Uani d . 1 1
O O5 0.7368(4) 0.0110(2) 0.9099(3) 0.0136(5) Uani d . 1 1
O O6 0.9545(4) 0.8561(3) 0.1218(3) 0.0212(6) Uani d . 1 1
O O7 0.6693(4) 0.8070(2) 0.7961(3) 0.0158(6) Uani d . 1 1
O O8 0.7899(4) 0.9695(3) 0.6338(3) 0.0198(6) Uani d . 1 1
O O9 0.0977(5) 0.6856(2) 0.0018(3) 0.0237(7) Uani d . 1 1
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'
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
O9 Mo1 O6 . 1_455 103.00(16)
O9 Mo1 O4 . 1_554 95.67(13)
O6 Mo1 O4 1_455 1_554 97.55(13)
O9 Mo1 O3 . 4_575 95.80(14)
O6 Mo1 O3 1_455 4_575 99.37(13)
O4 Mo1 O3 1_554 4_575 156.85(11)
O9 Mo1 O1 . 1_554 94.41(14)
O6 Mo1 O1 1_455 1_554 162.57(13)
O4 Mo1 O1 1_554 1_554 79.62(11)
O3 Mo1 O1 4_575 1_554 79.51(11)
O9 Mo1 O5 . 3_666 167.51(13)
O6 Mo1 O5 1_455 3_666 89.03(13)
O4 Mo1 O5 1_554 3_666 85.92(10)
O3 Mo1 O5 4_575 3_666 78.69(11)
O1 Mo1 O5 1_554 3_666 73.65(10)
O2 As1 O1 . . 117.26(14)
O2 As1 O3 . . 118.35(14)
O1 As1 O3 . . 108.81(14)
O2 As1 O7 . . 108.54(13)
O1 As1 O7 . . 102.82(14)
O3 As1 O7 . . 98.11(13)
O8 As2 O5 . 1_565 118.50(14)
O8 As2 O4 . 1_655 111.47(13)
O5 As2 O4 1_565 1_655 110.97(13)
O8 As2 O7 . . 108.19(15)
O5 As2 O7 1_565 . 103.27(13)
O4 As2 O7 1_655 . 102.88(13)
O1 Na1 O2 3_667 1_545 136.07(13)
O1 Na1 O6 3_667 3_666 113.49(12)
O2 Na1 O6 1_545 3_666 109.05(13)
O1 Na1 O3 3_667 2_646 62.93(10)
O2 Na1 O3 1_545 2_646 96.18(11)
O6 Na1 O3 3_666 2_646 131.68(13)
O1 Na1 O5 3_667 3_657 81.05(10)
O2 Na1 O5 1_545 3_657 103.30(12)
O6 Na1 O5 3_666 3_657 70.98(10)
O3 Na1 O5 2_646 3_657 142.44(11)
O1 Na1 O5 3_667 . 61.30(10)
O2 Na1 O5 1_545 . 74.79(10)
O6 Na1 O5 3_666 . 166.71(13)
O3 Na1 O5 2_646 . 58.68(9)
O5 Na1 O5 3_657 . 95.82(10)
O1 Na1 O7 3_667 2_646 91.68(11)
O2 Na1 O7 1_545 2_646 106.75(11)
O6 Na1 O7 3_666 2_646 79.20(11)
O3 Na1 O7 2_646 2_646 53.88(8)
O5 Na1 O7 3_657 2_646 143.06(10)
O5 Na1 O7 . 2_646 112.34(10)
O8 Na2 O8 . 3_676 171(3)
O8 Na2 O2 . 3_676 94(3)
O8 Na2 O2 3_676 3_676 86(2)
O8 Na2 O2 . . 86(2)
O8 Na2 O2 3_676 . 92(2)
O2 Na2 O2 3_676 . 171(2)
O8 Na3 O8 . 3_776 163.26(19)
O8 Na3 O9 . 2_655 86.1(3)
O8 Na3 O9 3_776 2_655 93.4(3)
O8 Na3 O9 . 4_676 92.1(3)
O8 Na3 O9 3_776 4_676 83.9(3)
O9 Na3 O9 2_655 4_676 164.40(18)
O8 Na3 O2 . 3_676 87.3(2)
O8 Na3 O2 3_776 3_676 108.3(2)
O9 Na3 O2 2_655 3_676 70.52(19)
O9 Na3 O2 4_676 3_676 124.9(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mo1 O9 . 1.692(3)
Mo1 O6 1_455 1.709(3)
Mo1 O4 1_554 1.997(3)
Mo1 O3 4_575 2.006(3)
Mo1 O1 1_554 2.177(3)
Mo1 O5 3_666 2.223(3)
As1 O2 . 1.649(3)
As1 O1 . 1.671(3)
As1 O3 . 1.695(3)
As1 O7 . 1.765(3)
As2 O8 . 1.630(3)
As2 O5 1_565 1.679(3)
As2 O4 1_655 1.695(3)
As2 O7 . 1.772(3)
Na1 O1 3_667 2.374(3)
Na1 O2 1_545 2.382(3)
Na1 O6 3_666 2.403(3)
Na1 O3 2_646 2.725(3)
Na1 O5 3_657 2.749(3)
Na1 O5 . 2.759(3)
Na1 O7 2_646 3.017(3)
Na2 O8 . 2.25(7)
Na2 O8 3_676 2.29(7)
Na2 O2 3_676 2.43(7)
Na2 O2 . 2.47(7)
Na3 O8 . 2.204(8)
Na3 O8 3_776 2.226(7)
Na3 O9 2_655 2.329(8)
Na3 O9 4_676 2.398(8)
Na3 O2 3_676 2.726(5)
