The pyrochlore-type molybdate Pr~2~Mo~1.73~Sc~0.27~O~7~
Gall, Philippe; Gougeon, Patrick; Acta Crystallographica Section E 68 (2012) i92–; doi:10.1107/S1600536812045138

data_2237010
_publ_section_title
;
 The pyrochlore-type molybdate Pr~2~Mo~1.73~Sc~0.27~O~7~
;
_journal_coeditor_code           RU2045
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i92
_journal_paper_doi               10.1107/S1600536812045138
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Pr2 Mo1.73 Sc0.27 O7'
_chemical_formula_sum            'Mo1.73 O6.97 Pr2 Sc0.27'
_chemical_formula_weight         571.69
_chemical_name_systematic
;
Dipraseodymium molybdenum scandium heptaoxide
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :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            8
_cell_length_a                   10.5271(3)
_cell_length_b                   10.5271(3)
_cell_length_c                   10.5271(3)
_cell_measurement_reflns_used    5283
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5.48
_cell_volume                     1166.61(6)
_computing_cell_refinement       'COLLECT (Nonius, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans (\k = 0) + additional \w scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9208
_diffrn_reflns_theta_full        50.00
_diffrn_reflns_theta_max         50.00
_diffrn_reflns_theta_min         5.48
_exptl_absorpt_coefficient_mu    20.328
_exptl_absorpt_correction_T_max  0.4606
_exptl_absorpt_correction_T_min  0.3016
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaar & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2018
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.812
_refine_ls_extinction_coef       0.00067(7)
_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   1.329
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.329
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0182
_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^)+(0.0144P)^2^+3.2607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0468
_reflns_number_gt                269
_reflns_number_total             326
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ru2045.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2237010
_cod_database_fobs_code          2237010