Redetermination of the distorted perovskite Nd~0.53~Sr~0.47~MnO~3~
Makita, Ryoko; Tanaka, Kiyoaki; Kubota, Masato; Murakami, Youichi; Acta Crystallographica Section E 64 (2008) i77–; doi:10.1107/S1600536808034168

data_2220022
_publ_section_title
;
 Redetermination of the distorted perovskite Nd~0.53~Sr~0.47~MnO~3~
;
_journal_coeditor_code           WM2198
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i77
_journal_paper_doi               10.1107/S1600536808034168
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Nd0.53 Sr0.47 Mn O3'
_chemical_formula_sum            'Mn Nd0.53 O3 Sr0.47'
_chemical_formula_weight         218.812
_chemical_name_common            'Neodymium Strontium Manganese Oxide'
_chemical_name_systematic
;
Neodymium strontium manganese oxide
;
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2c 2c'
_symmetry_space_group_name_H-M   'I b m m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4785(3)
_cell_length_b                   5.4310(3)
_cell_length_c                   7.6006(5)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    240.5(5)
_cell_measurement_theta_max      37.76
_cell_measurement_theta_min      35.61
_cell_volume                     226.15(2)
_computing_cell_refinement
;
RSLC-3 UNICS system (Sakurai & Kobayashi, 1979)
;
_computing_data_collection
;
MXCSYS (MAC Science, 1995) 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 & Onuki, 2002; Tanaka <i>et al.</i>, 2008)'
_computing_structure_solution
'QNTAO (Tanaka & Onuki, 2002; Tanaka <i>et al.</i>, 2008)'
_diffrn_ambient_temperature      240.5(5)
_diffrn_detector_area_resol_mean 1.25x1.25\%
_diffrn_measured_fraction_theta_max 0.75
_diffrn_measurement_device_type  'MAC Science M06XHF22 four-circle'
_diffrn_measurement_method
'integrated intensities data fom \w/2\q scans'
_diffrn_radiation_monochromator  ' graphite'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02196
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1255
_diffrn_reflns_theta_max         74.730
_diffrn_reflns_theta_min         5.289
_diffrn_standards_decay_%        1.64
_diffrn_standards_interval_count 25
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    28.37
_exptl_absorpt_correction_T_max  0.5207
_exptl_absorpt_correction_T_min  0.3577
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CCDABS; Zhurov & Tanaka, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.479
_exptl_crystal_description       block
_exptl_crystal_F_000             394.64
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.0525
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.17
_refine_diff_density_min         -3.38
_refine_ls_extinction_coef       290.(10)
_refine_ls_extinction_method
'B--C type 1 Gaussian anisotropic (Becker & Coppens, 1975)'
_refine_ls_goodness_of_fit_ref   1.1870
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         927
_refine_ls_number_restraints     14
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.00024
_refine_ls_shift/su_mean         0.00005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                679
_reflns_number_total             966
_reflns_threshold_expression     F>3\s(F)
_cod_data_source_file            wm2198.cif
_cod_data_source_block           I
_cod_original_cell_volume        226.14(2)
_cod_database_code               2220022
_cod_database_fobs_code          2220022