#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/27/2232768.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_2232768
loop_
_publ_author_name
'Schleid, Thomas'
'Hartenbach, Ingo'
_publ_section_title
;
 Scheelite-type sodium neodymium(III) ortho-oxidomolybdate(VI),
 NaNd[MoO₄]₂
;
_journal_coeditor_code           HP2019
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i71
_journal_paper_doi               10.1107/S1600536811046976
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Na Nd [Mo O4]2'
_chemical_formula_sum            'Mo2 Na Nd O8'
_chemical_formula_weight         487.11
_chemical_name_common            'sodium neodymium(III) molybdate(VI)'
_chemical_name_systematic
;
sodium neodymium(III) ortho-oxidomolybdate(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                   5.2871(3)
_cell_length_b                   5.2871(3)
_cell_length_c                   11.5729(7)
_cell_measurement_reflns_used    2325
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.02
_cell_volume                     323.50(3)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0382
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1026
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         4.24
_exptl_absorpt_coefficient_mu    11.793
_exptl_absorpt_correction_T_max  0.434
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1995)'
_exptl_crystal_colour            'pale violet'
_exptl_crystal_density_diffrn    5.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'coarse transparent'
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.415
_refine_ls_extinction_coef       0.0092(8)
_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   0.985
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0201
_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)+(0.0102P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0444
_reflns_number_gt                135
_reflns_number_total             196
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hp2019.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2232768
_cod_database_fobs_code          2232768
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-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_symmetry_multiplicity
Na Na 0.0000 0.2500 0.6250 0.0125(2) Uani d SP 0.50 4
Nd Nd 0.0000 0.2500 0.6250 0.0125(2) Uani d SP 0.50 4
Mo Mo 0.0000 0.2500 0.1250 0.0131(2) Uani d S 1 4
O O 0.2406(3) 0.3949(3) 0.04140(14) 0.0255(5) Uani d . 1 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
Na 0.0130(3) 0.0130(3) 0.0113(3) 0.000 0.000 0.000
Nd 0.0130(3) 0.0130(3) 0.0113(3) 0.000 0.000 0.000
Mo 0.0122(3) 0.0122(3) 0.0151(3) 0.000 0.000 0.000
O 0.0298(10) 0.0227(12) 0.0239(9) -0.0002(8) 0.0022(8) -0.0008(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'
O O 0.0106 0.0060 '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
O Na O 4_455 10_556 126.90(5)
O Na O 4_455 13 126.90(5)
O Na O 10_556 13 78.41(7)
O Na O 4_455 7_445 78.41(7)
O Na O 10_556 7_445 126.90(5)
O Na O 13 7_445 126.90(5)
O Na O 4_455 5_445 151.28(7)
O Na O 10_556 5_445 68.38(4)
O Na O 13 5_445 76.88(6)
O Na O 7_445 5_445 73.65(3)
O Na O 4_455 2_565 73.65(3)
O Na O 10_556 2_565 76.88(6)
O Na O 13 2_565 68.38(4)
O Na O 7_445 2_565 151.28(7)
O Na O 5_445 2_565 134.81(8)
O Na O 4_455 16_656 76.88(6)
O Na O 10_556 16_656 151.28(7)
O Na O 13 16_656 73.65(3)
O Na O 7_445 16_656 68.38(4)
O Na O 5_445 16_656 98.49(3)
O Na O 2_565 16_656 98.49(3)
O Na O 4_455 11_566 68.38(4)
O Na O 10_556 11_566 73.65(3)
O Na O 13 11_566 151.28(7)
O Na O 7_445 11_566 76.88(6)
O Na O 5_445 11_566 98.49(3)
O Na O 2_565 11_566 98.49(3)
O Na O 16_656 11_566 134.81(8)
O Na Na 4_455 9_556 160.78(4)
O Na Na 10_556 9_556 68.65(4)
O Na Na 13 9_556 38.74(4)
O Na Na 7_445 9_556 101.53(4)
O Na Na 5_445 9_556 38.14(3)
O Na Na 2_565 9_556 102.66(4)
O Na Na 16_656 9_556 85.20(3)
O Na Na 11_566 9_556 130.62(4)
O Na Nd 4_455 9_556 160.78(4)
O Na Nd 10_556 9_556 68.65(4)
O Na Nd 13 9_556 38.74(4)
O Na Nd 7_445 9_556 101.53(4)
O Na Nd 5_445 9_556 38.14(3)
O Na Nd 2_565 9_556 102.66(4)
O Na Nd 16_656 9_556 85.20(3)
O Na Nd 11_566 9_556 130.62(4)
Na Na Nd 9_556 9_556 0.0
O Na Nd 4_455 13_556 38.74(4)
O Na Nd 10_556 13_556 160.78(4)
O Na Nd 13 13_556 101.53(4)
O Na Nd 7_445 13_556 68.65(4)
O Na Nd 5_445 13_556 130.62(4)
O Na Nd 2_565 13_556 85.20(3)
O Na Nd 16_656 13_556 38.14(3)
O Na Nd 11_566 13_556 102.66(4)
Na Na Nd 9_556 13_556 123.025(3)
Nd Na Nd 9_556 13_556 123.025(3)
O Na Na 4_455 13_556 38.74(4)
O Na Na 10_556 13_556 160.78(4)
O Na Na 13 13_556 101.53(4)
O Na Na 7_445 13_556 68.65(4)
O Na Na 5_445 13_556 130.62(4)
O Na Na 2_565 13_556 85.20(3)
O Na Na 16_656 13_556 38.14(3)
O Na Na 11_566 13_556 102.66(4)
Na Na Na 9_556 13_556 123.025(3)
Nd Na Na 9_556 13_556 123.025(3)
Nd Na Na 13_556 13_556 0.0
O Mo O 6_454 . 113.83(11)
O Mo O 6_454 12_666 107.34(5)
O Mo O . 12_666 107.34(5)
O Mo O 6_454 15 107.34(5)
O Mo O . 15 107.34(5)
O Mo O 12_666 15 113.83(11)
Mo O Nd . 13 133.30(9)
Mo O Na . 13 133.30(9)
Nd O Na 13 13 0.0
Mo O Na . 5_554 120.23(8)
Nd O Na 13 5_554 103.12(6)
Na O Na 13 5_554 103.12(6)
Mo O Nd . 5_554 120.23(8)
Nd O Nd 13 5_554 103.12(6)
Na O Nd 13 5_554 103.12(6)
Na O Nd 5_554 5_554 0.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Na O 4_455 2.4851(15)
Na O 10_556 2.4851(15)
Na O 13 2.4851(15)
Na O 7_445 2.4851(15)
Na O 5_445 2.5182(18)
Na O 2_565 2.5182(18)
Na O 16_656 2.5182(18)
Na O 11_566 2.5182(18)
Na Na 9_556 3.91907(17)
Na Nd 9_556 3.91907(17)
Na Nd 13_556 3.91907(16)
Na Na 13_556 3.91907(16)
Mo O 6_454 1.7725(16)
Mo O . 1.7725(17)
Mo O 12_666 1.7725(16)
Mo O 15 1.7725(16)
O Nd 13 2.4851(15)
O Na 13 2.4851(15)
O Na 5_554 2.5182(18)
O Nd 5_554 2.5182(18)
