The defect scheelite-type lanthanum(III) <i>ortho</i>-oxidomolybdate(VI) La~0.667~[MoO~4~]
Schustereit, Tanja; Schleid, Thomas; Hartenbach, Ingo; Acta Crystallographica Section E 69 (2013) i7–; doi:10.1107/S1600536813000731

data_2237422
_publ_section_title
;
 The defect scheelite-type lanthanum(III) <i>ortho</i>-oxidomolybdate(VI)
 La~0.667~[MoO~4~]
;
_journal_coeditor_code           WM2715
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i7
_journal_paper_doi               10.1107/S1600536813000731
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'La0.667 [Mo O4]'
_chemical_formula_structural     'La0.667 [Mo O4]'
_chemical_formula_sum            'La0.667 Mo O4'
_chemical_formula_weight         252.59
_chemical_name_common            'lanthanum(III) molybdate(VI)'
_chemical_name_systematic
;
Lanthanum(III) <i>ortho</i>-tetraoxidomolybdate(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            4
_cell_length_a                   5.3599(3)
_cell_length_b                   5.3599(3)
_cell_length_c                   11.9425(7)
_cell_measurement_reflns_used    1769
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      0.41
_cell_volume                     343.09(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2577
_diffrn_reflns_theta_full        30.42
_diffrn_reflns_theta_max         30.42
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    11.737
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.366
_refine_ls_extinction_coef       0.0082(5)
_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   0.982
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0162
_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^)+(0.0079P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0289
_refine_ls_wR_factor_ref         0.0322
_reflns_number_gt                174
_reflns_number_total             260
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2715.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2237422
_cod_database_fobs_code          2237422