Scheelite-type sodium neodymium(III) <i>ortho</i>-oxidomolybdate(VI), NaNd[MoO~4~]~2~
Schleid, Thomas; Hartenbach, Ingo; Acta Crystallographica Section E 67 (2011) i71–; doi:10.1107/S1600536811046976

data_2232768
_publ_section_title
;
 Scheelite-type sodium neodymium(III) <i>ortho</i>-oxidomolybdate(VI),
 NaNd[MoO~4~]~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) <i>ortho</i>-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       '\w and \f 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0102P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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