Trineodymium(III) pentairon(III) dodecaoxide, Nd~3~Fe~5~O~12~
Komori, Takashi; Sakakura, Terutoshi; Takenaka, Yasuyuki; Tanaka, Kiyoaki; Okuda, Takashi; Acta Crystallographica Section E 65 (2009) i72–; doi:10.1107/S1600536809036794

data_2223288
_publ_section_title
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 Trineodymium(III) pentairon(III) dodecaoxide, Nd~3~Fe~5~O~12~
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_journal_coeditor_code           BR2118
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i72
_journal_paper_doi               10.1107/S1600536809036794
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Nd3 Fe5 O12'
_chemical_formula_moiety         'Fe5 Nd3 O12'
_chemical_formula_sum            'Fe5 Nd3 O12'
_chemical_formula_weight         903.97
_chemical_name_common            'Neodium Iron Garnet'
_chemical_name_systematic
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Trineodymium(III) pentairon(III) 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                   12.6128(2)
_cell_length_b                   12.6128(2)
_cell_length_c                   12.6128(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      42.37
_cell_measurement_theta_min      35.72
_cell_volume                     2006.48(6)
_computing_cell_refinement
;
RSLC-3 UNICS system (Sakurai & Kobayashi, 1979)
;
_computing_data_collection
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AFC-5, specially designed for PF-BL14A (Rigaku Corporation, 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\\times1.25 degrees'
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku AFC four-circle diffractometer'
_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  0.01736
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6653
_diffrn_reflns_theta_max         53.872
_diffrn_reflns_theta_min         3.740
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         9
_exptl_absorpt_coefficient_mu    18.298
_exptl_absorpt_correction_T_max  0.5273
_exptl_absorpt_correction_T_min  0.5018
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Transmission coefficients for spheres tabulated in International Tables
C (1992\\bbr00), 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    5.985
_exptl_crystal_description       sphere
_exptl_crystal_F_000             3248
_exptl_crystal_size_rad          0.025
_refine_diff_density_max         1.61
_refine_diff_density_min         -1.75
_refine_ls_extinction_coef       0.308(5)
_refine_ls_extinction_method
'(B-C type 1 Gaussian anisotropic; Becker & Coppens (1975)'
_refine_ls_goodness_of_fit_ref   1.421
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         6653
_refine_ls_R_factor_gt           0.0157
_refine_ls_shift/su_max          0.00314
_refine_ls_shift/su_mean         0.00019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0182
_refine_ls_wR_factor_ref         0.0182
_reflns_number_gt                1159
_reflns_number_total             1159
_reflns_threshold_expression     F>3\s(F)
_cod_data_source_file            br2118.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2223288
_cod_database_fobs_code          2223288