#------------------------------------------------------------------------------
#$Date: 2016-02-20 21:30:07 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/48/2224800.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_2224800
loop_
_publ_author_name
'Zhao, Dan'
'Li, Feifei'
'Cheng, Wendan'
'Zhang, Hao'
_publ_section_title
;
 Scheelite-type NaDy(WO₄)₂
;
_journal_coeditor_code           WM2287
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i2
_journal_paper_doi               10.1107/S1600536809052271
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Na Dy (W O4)2'
_chemical_formula_moiety         'Dy Na O8 W2'
_chemical_formula_sum            'Dy Na O8 W2'
_chemical_formula_weight         681.19
_chemical_name_systematic
;
Sodium dysprosium(III) bis[tungstate(VI)]
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            2
_cell_length_a                   5.2545(5)
_cell_length_b                   5.2545(5)
_cell_length_c                   11.4029(15)
_cell_measurement_reflns_used    405
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.5727
_cell_volume                     314.83(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       'ω scans'
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1128
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         4.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    48.265
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    7.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.545
_refine_diff_density_min         -1.401
_refine_ls_extinction_coef       0.0295(17)
_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   0.869
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0045P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                143
_reflns_number_total             181
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2287.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2224800
_cod_database_fobs_code          2224800
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'
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_disorder_assembly
_atom_site_disorder_group
Na Na1 0.5000 -0.2500 0.1250 0.0068(4) Uani d SP 0.50 . .
Dy Dy1 0.5000 -0.2500 0.1250 0.0068(4) Uani d SP 0.50 . .
W W1 0.0000 0.2500 0.1250 0.0091(4) Uani d S 1 . .
O O1 0.2419(14) 0.0977(13) 0.0404(6) 0.0187(16) Uani 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
Na1 0.0090(6) 0.0090(6) 0.0024(8) 0.000 0.000 0.000
Dy1 0.0090(6) 0.0090(6) 0.0024(8) 0.000 0.000 0.000
W1 0.0098(4) 0.0098(4) 0.0076(6) 0.000 0.000 0.000
O1 0.024(5) 0.017(4) 0.015(3) 0.001(3) 0.003(3) 0.001(3)
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
_geom_angle_publ_flag
O1 (Na/Dy)1 O1 11 9_655 79.7(3) ?
O1 (Na/Dy)1 O1 11 4 126.1(2) ?
O1 (Na/Dy)1 O1 9_655 4 126.1(2) ?
O1 (Na/Dy)1 O1 11 2_545 126.1(2) ?
O1 (Na/Dy)1 O1 9_655 2_545 126.1(2) ?
O1 (Na/Dy)1 O1 4 2_545 79.7(3) ?
O1 (Na/Dy)1 O1 11 14_655 152.4(3) ?
O1 (Na/Dy)1 O1 9_655 14_655 73.31(14) ?
O1 (Na/Dy)1 O1 4 14_655 68.80(16) ?
O1 (Na/Dy)1 O1 2_545 14_655 76.3(3) ?
O1 (Na/Dy)1 O1 11 16_545 73.31(14) ?
O1 (Na/Dy)1 O1 9_655 16_545 152.4(3) ?
O1 (Na/Dy)1 O1 4 16_545 76.3(3) ?
O1 (Na/Dy)1 O1 2_545 16_545 68.80(16) ?
O1 (Na/Dy)1 O1 14_655 16_545 134.1(3) ?
O1 (Na/Dy)1 O1 11 3_645 76.3(3) ?
O1 (Na/Dy)1 O1 9_655 3_645 68.80(16) ?
O1 (Na/Dy)1 O1 4 3_645 152.4(3) ?
O1 (Na/Dy)1 O1 2_545 3_645 73.31(14) ?
O1 (Na/Dy)1 O1 14_655 3_645 98.76(12) ?
O1 (Na/Dy)1 O1 16_545 3_645 98.76(12) ?
O1 (Na/Dy)1 O1 11 . 68.80(16) ?
O1 (Na/Dy)1 O1 9_655 . 76.3(3) ?
O1 (Na/Dy)1 O1 4 . 73.31(14) ?
O1 (Na/Dy)1 O1 2_545 . 152.4(3) ?
O1 (Na/Dy)1 O1 14_655 . 98.76(12) ?
O1 (Na/Dy)1 O1 16_545 . 98.76(12) ?
O1 (Na/Dy)1 O1 3_645 . 134.1(3) ?
O1 W1 O1 3 16 107.0(2) ?
O1 W1 O1 3 . 114.6(4) ?
O1 W1 O1 16 . 107.0(2) ?
O1 W1 O1 3 14 107.0(2) ?
O1 W1 O1 16 14 114.6(4) ?
O1 W1 O1 . 14 107.0(2) ?
W1 O1 Dy1 . 9_655 131.4(3) ?
W1 O1 (Na/Dy)1 . 9_655 131.4(3) ?
W1 O1 (Na/Dy)1 . . 120.8(3) ?
Dy1 O1 (Na/Dy)1 9_655 . 103.7(3) ?
(Na/Dy)1 O1 (Na/Dy)1 9_655 . 103.7(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
(Na/Dy)1 O1 11 2.457(7) ?
(Na/Dy)1 O1 9_655 2.457(7) ?
(Na/Dy)1 O1 4 2.457(7) y
(Na/Dy)1 O1 2_545 2.457(7) ?
(Na/Dy)1 O1 14_655 2.471(7) ?
(Na/Dy)1 O1 16_545 2.471(7) ?
(Na/Dy)1 O1 3_645 2.471(7) ?
(Na/Dy)1 O1 . 2.471(7) y
W1 O1 3 1.785(7) ?
W1 O1 16 1.785(7) ?
W1 O1 . 1.785(7) y
W1 O1 14 1.785(7) ?
