Pr~16~Mo~21~O~56~
Gougeon, Patrick; Gall, Philippe; Acta Crystallographica Section E 67 (2011) i34–i35; doi:10.1107/S1600536811015649

data_2230171
_publ_section_title
;
 Pr~16~Mo~21~O~56~
;
_journal_coeditor_code           WM2479
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i34
_journal_page_last               i35
_journal_paper_doi               10.1107/S1600536811015649
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Pr16 Mo21 O56'
_chemical_formula_sum            'Mo21 O56 Pr16'
_chemical_formula_weight         5165.30
_chemical_name_systematic
;
hexadecapraseodymium henicosamolybdenum hexapentacontaoxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.102(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.427(3)
_cell_length_b                   13.3935(16)
_cell_length_c                   13.318(3)
_cell_measurement_reflns_used    96298
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.01
_cell_measurement_theta_min      3.54
_cell_volume                     2357.9(8)
_computing_cell_refinement       'COLLECT (Nonius, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 20033)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_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_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans (\k = 0) + additional \w 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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            97514
_diffrn_reflns_theta_full        44.01
_diffrn_reflns_theta_max         44.01
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    21.648
_exptl_absorpt_correction_T_max  0.2160
_exptl_absorpt_correction_T_min  0.0600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(PLATON; Spek, 2009)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             4548
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.186
_refine_diff_density_min         -2.342
_refine_ls_extinction_coef       0.001364(15)
_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   1.130
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         18339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0113P)^2^+11.0419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                15545
_reflns_number_total             18339
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2479.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230171
_cod_database_fobs_code          2230171