Pr~3~InO: re-assessment of the cubic Pr~3~In structure
Christianson, Andrew D.; Bobev, Svilen; Acta Crystallographica Section E 63 (2007) i184–i184; doi:10.1107/S1600536807046727

data_2215687
_publ_section_title
;
 Pr~3~InO: re-assessment of the cubic Pr~3~In structure
;
_journal_coeditor_code           WM2146
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i184
_journal_page_last               i184
_journal_paper_doi               10.1107/S1600536807046727
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Pr3 In O'
_chemical_formula_structural     'In O Pr3'
_chemical_formula_sum            'In O Pr3'
_chemical_formula_weight         553.55
_chemical_name_systematic
;
tripraseodinium indium oxide
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   4.9822(7)
_cell_length_b                   4.9822(7)
_cell_length_c                   4.9822(7)
_cell_measurement_reflns_used    1353
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      4.09
_cell_volume                     123.67(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 2002)'
_computing_publication_material  'SHELXTL (Bruker, 2002)'
_computing_structure_refinement  'SHELXTL (Bruker, 2002)'
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0090
_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       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1353
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         4.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    33.446
_exptl_absorpt_correction_T_max  0.368
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             234
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.425
_refine_diff_density_min         -1.207
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Bruker, 2002)'
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         50
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.031P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0590
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                47
_reflns_number_total             50
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2146.cif
_cod_data_source_block           I
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_cod_database_fobs_code          2215687