The pyrochlore-type molybdate Pr~1.37~Ca~0.63~Mo~2~O~7~
Gall, P.; Gougeon, P.; Acta Crystallographica Section E 64 (2008) i42–; doi:10.1107/S1600536808015328

data_2218496
_publ_section_title
;
 The pyrochlore-type molybdate Pr~1.37~Ca~0.63~Mo~2~O~7~
;
_journal_coeditor_code           PK2092
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i42
_journal_paper_doi               10.1107/S1600536808015328
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Pr1.37 Ca0.63 Mo2 O7'
_chemical_formula_sum            'Ca0.63 Mo2 O7 Pr1.37'
_chemical_formula_weight         522.18
_chemical_name_systematic
;
Praseodymium calcium dimolybdenum 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                   10.4329(3)
_cell_length_b                   10.4329(3)
_cell_length_c                   10.4329(3)
_cell_measurement_reflns_used    1172
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.294
_cell_measurement_theta_min      3.38
_cell_volume                     1135.57(6)
_computing_cell_refinement       'COLLECT (Nonius, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            771
_diffrn_reflns_theta_full        45.33
_diffrn_reflns_theta_max         45.33
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    16.445
_exptl_absorpt_correction_T_max  0.125
_exptl_absorpt_correction_T_min  0.093
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1867.4
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.123
_refine_diff_density_max         2.506
_refine_diff_density_min         -1.549
_refine_ls_extinction_coef       0.00256(19)
_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   1.115
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0207P)^2^+4.885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                167
_reflns_number_total             266
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2092.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-F 4vw 2vw'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2218496
_cod_database_fobs_code          2218496