Tripraseodymium pentairon(III) dodecaoxide, Pr~3~Fe~5~O~12~: a synchrotron radiation study
Komori, Takashi; Sakakura, Terutoshi; Takenaka, Yasuyuki; Tanaka, Kiyoaki; Okuda, Takashi; Acta Crystallographica Section E 65 (2009) i73–; doi:10.1107/S1600536809038100

data_2223617
_publ_section_title
;
 Tripraseodymium pentairon(III) dodecaoxide, Pr~3~Fe~5~O~12~: a
 synchrotron radiation study
;
_journal_coeditor_code           BR2121
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i73
_journal_paper_doi               10.1107/S1600536809038100
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Pr3 Fe5 O12'
_chemical_formula_moiety         'Fe5 O12 Pr3'
_chemical_formula_sum            'Fe5 O12 Pr3'
_chemical_formula_weight         893.98
_chemical_name_common            'Praseodymium Iron Garnet'
_chemical_name_systematic
;
Pentairon tripraseodymium dodecaoxide
;
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_sites_solution_primary     isomor
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.6302(3)
_cell_length_b                   12.6302(3)
_cell_length_c                   12.6302(3)
_cell_measurement_reflns_used    9
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      52.25
_cell_measurement_theta_min      17.51
_cell_volume                     2014.79(8)
_computing_cell_refinement
;
RSLC-3 UNICS system (Sakurai & Kobayashi, 1979)
;
_computing_data_collection
;
AFC-5, specially designed for PF-BL14A (Rigaku, 1984)
and IUANGLE (Tanaka <i>et al.</i>, 1994).
;
_computing_data_reduction        'RDEDIT (Tanaka, 2008)'
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 2000)'
_computing_publication_material  'RDEDIT (Tanaka, 2008)'
_computing_structure_refinement  'QNTAO (Tanaka <i>et al.</i>, 2008)'
_computing_structure_solution    'QNTAO (Tanaka <i>et al.</i>, 2008)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_detector_area_resol_mean '1.25 \\times 1.25\%'
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku AFC four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67171
_diffrn_reflns_av_R_equivalents  0.01591
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9351
_diffrn_reflns_theta_max         68.322
_diffrn_reflns_theta_min         3.730
_diffrn_standards_decay_%        0.0(4)
_diffrn_standards_interval_count 50
_diffrn_standards_number         9
_exptl_absorpt_coefficient_mu    17.408
_exptl_absorpt_correction_T_max  0.4406
_exptl_absorpt_correction_T_min  0.4133
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
[Transmission coefficients for spheres tabulated in International Tables
C (1992), Table 6.3.3.3, were interpolated with Lagrange's method
(four-point interpolation (Yamauchi <i>et al.</i>, 1965)]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.894
_exptl_crystal_description       sphere
_exptl_crystal_F_000             3224
_exptl_crystal_size_rad          0.035
_refine_diff_density_max         2.52
_refine_diff_density_min         -3.16
_refine_ls_extinction_coef       0.255(5)
_refine_ls_extinction_method
'B--C type 1 Gaussian isotropic (Becker & Coppens, 1975)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         9351
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.00324
_refine_ls_shift/su_mean         0.00018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0206
_refine_ls_wR_factor_ref         0.0206
_reflns_number_gt                1728
_reflns_number_total             1728
_reflns_threshold_expression     F>3\s(F)
_cod_data_source_file            br2121.cif
_cod_data_source_block           I
_cod_database_code               2223617
_cod_database_fobs_code          2223617