#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/39/2213903.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_2213903
loop_
_publ_author_name
'Farrugia, Louis J.'
_publ_section_title
;
 Sodium tungstate dihydrate: a redetermination
;
_journal_coeditor_code           MG2024
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i142
_journal_page_last               i142
_journal_paper_doi               10.1107/S1600536807023355
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Na2 W O4. 2H2 O'
_chemical_formula_moiety         '(Na +)2, O4 W 2-, 2(H2 O)'
_chemical_formula_sum            'H4 Na2 O6 W'
_chemical_formula_weight         329.86
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.4797(5)
_cell_length_b                   10.5930(5)
_cell_length_c                   13.8527(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      21.10
_cell_volume                     1244.33(13)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled ω/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7543
_diffrn_reflns_reduction_process
;
 Merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    18.664
_exptl_absorpt_correction_T_max  0.1475
_exptl_absorpt_correction_T_min  0.0208
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(de Meulenaer & Tompa, 1965; Alcock, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.109
_refine_diff_density_max         2.752
_refine_diff_density_min         -1.48
_refine_ls_extinction_coef       0.00228(11)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1811
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.023
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0230P)²+2.0063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                1664
_reflns_number_total             1811
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            mg2024.cif
_cod_data_source_block           I
_cod_database_code               2213903
_cod_database_fobs_code          2213903
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
W W1 0.513897(17) 0.801647(13) 0.522950(10) 0.01283(7) Uani d . 1
Na Na1 0.34357(17) 0.49523(14) 0.58520(11) 0.0210(3) Uani d . 1
Na Na2 0.74189(16) 0.54972(15) 0.64750(12) 0.0214(3) Uani d . 1
O O1 0.4496(3) 0.8227(3) 0.4020(2) 0.0199(5) Uani d . 1
O O2 0.5570(3) 0.6393(2) 0.54181(19) 0.0179(5) Uani d . 1
O O3 0.6862(3) 0.8921(3) 0.5387(2) 0.0239(6) Uani d . 1
O O4 0.3692(3) 0.8508(3) 0.6089(2) 0.0215(5) Uani d . 1
O O5 0.5379(4) 0.4088(3) 0.6997(2) 0.0273(6) Uani d D 1
O O6 0.2280(3) 0.6403(3) 0.7015(2) 0.0245(6) Uani d D 1
H H51 0.584(7) 0.349(4) 0.669(4) 0.050(9) Uiso d D 1
H H52 0.572(7) 0.395(6) 0.757(3) 0.050(9) Uiso d D 1
H H61 0.136(4) 0.644(6) 0.676(4) 0.050(9) Uiso d D 1
H H62 0.255(7) 0.715(3) 0.684(5) 0.050(9) Uiso d D 1
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
W1 0.01363(9) 0.01020(10) 0.01466(10) 0.00008(4) 0.00046(4) 0.00033(4)
Na1 0.0215(6) 0.0170(7) 0.0245(7) -0.0023(6) 0.0010(5) -0.0016(7)
Na2 0.0212(7) 0.0212(7) 0.0217(7) -0.0016(6) 0.0015(5) -0.0014(6)
O1 0.0196(11) 0.0215(12) 0.0187(13) 0.0024(10) -0.0019(10) 0.0012(10)
O2 0.0183(11) 0.0111(11) 0.0242(12) 0.0000(10) 0.0008(10) 0.0013(10)
O3 0.0231(12) 0.0209(13) 0.0276(14) -0.0075(11) -0.0018(10) -0.0029(12)
O4 0.0224(12) 0.0199(12) 0.0221(13) 0.0061(10) 0.0039(10) 0.0016(11)
O5 0.0355(14) 0.0209(14) 0.0256(14) -0.0003(12) -0.0028(12) 0.0025(12)
O6 0.0241(13) 0.0234(14) 0.0258(14) -0.0027(11) -0.0052(11) 0.0050(12)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
W W -0.849 6.8722 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 6 -2
-1 5 5
-4 -2 4
-5 0 -2
6 10 0
2 0 16
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0388
0 0 -1 0.0388
1 0 0 0.1225
-1 0 0 0.1225
0 1 0 0.1375
0 -1 0 0.1375
0 1 2 0.0825
0 -1 -2 0.0825
0 1 -2 0.0825
0 -1 2 0.0825
1 0 1 0.1050
-1 0 -1 0.1050
-1 0 1 0.1050
1 0 -1 0.1050
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 W1 O1 . . 107.66(13)
O3 W1 O2 . . 109.73(14)
O1 W1 O2 . . 108.87(12)
O3 W1 O4 . . 109.17(13)
O1 W1 O4 . . 112.41(12)
O2 W1 O4 . . 108.97(12)
O4 Na1 O2 8_655 5_666 89.21(10)
O4 Na1 O6 8_655 . 90.52(11)
O2 Na1 O6 5_666 . 174.56(12)
O4 Na1 O2 8_655 . 173.66(12)
O2 Na1 O2 5_666 . 86.02(10)
O6 Na1 O2 . . 93.83(10)
O4 Na1 O5 8_655 . 100.30(11)
O2 Na1 O5 5_666 . 90.93(11)
O6 Na1 O5 . . 94.47(11)
O2 Na1 O5 . . 83.98(11)
O4 Na1 O3 8_655 4_466 89.83(11)
O2 Na1 O3 5_666 4_466 88.15(10)
O6 Na1 O3 . 4_466 86.42(10)
O2 Na1 O3 . 4_466 85.85(10)
O5 Na1 O3 . 4_466 169.82(12)
O6 Na2 O1 6_657 4_566 93.69(11)
O6 Na2 O3 6_657 8_755 154.00(13)
O1 Na2 O3 4_566 8_755 91.58(11)
O6 Na2 O2 6_657 . 111.35(11)
O1 Na2 O2 4_566 . 95.01(11)
O3 Na2 O2 8_755 . 93.50(11)
O6 Na2 O5 6_657 . 87.05(12)
O1 Na2 O5 4_566 . 176.82(13)
O3 Na2 O5 8_755 . 86.42(12)
O2 Na2 O5 . . 87.59(11)
W1 O1 Na2 . 4_466 125.75(14)
W1 O2 Na2 . . 128.35(14)
W1 O2 Na1 . 5_666 122.37(14)
Na2 O2 Na1 . 5_666 89.01(10)
W1 O2 Na1 . . 119.24(13)
Na2 O2 Na1 . . 95.10(10)
Na1 O2 Na1 5_666 . 93.98(10)
W1 O3 Na2 . 8_765 133.39(16)
W1 O3 Na1 . 4_566 128.51(15)
Na2 O3 Na1 8_765 4_566 87.82(10)
W1 O4 Na1 . 8_665 127.84(15)
Na2 O5 Na1 . . 93.26(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
W1 O3 . 1.761(3)
W1 O1 . 1.776(3)
W1 O2 . 1.778(3)
W1 O4 . 1.787(3)
Na1 O4 8_655 2.388(3)
Na1 O2 5_666 2.416(3)
Na1 O6 . 2.433(3)
Na1 O2 . 2.442(3)
Na1 O5 . 2.464(4)
Na1 O3 4_466 2.480(3)
Na2 O6 6_657 2.304(3)
Na2 O1 4_566 2.323(3)
Na2 O3 8_755 2.331(3)
Na2 O2 . 2.346(3)
Na2 O5 . 2.396(4)
O1 Na2 4_466 2.323(3)
O2 Na1 5_666 2.416(3)
O3 Na2 8_765 2.331(3)
O3 Na1 4_566 2.480(3)
O4 Na1 8_665 2.388(3)
O5 H51 . 0.86(3)
O5 H52 . 0.86(3)
O6 Na2 6_557 2.304(3)
O6 H61 . 0.86(3)
O6 H62 . 0.86(3)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O5 H51 O1 5_666 0.86(3) 2.09(4) 2.830(4) 145(6)
O5 H52 O4 3_646 0.86(3) 1.98(3) 2.832(4) 174(6)
O5 H51 O3 8_755 0.86(3) 2.70(6) 3.237(4) 122(5)
O6 H61 O1 4_466 0.86(3) 1.95(3) 2.790(4) 167(6)
O6 H62 O4 . 0.86(3) 2.02(4) 2.837(4) 159(6)
