Redetermination of terbium scandate, revealing a defect-type perovskite derivative
Veličkov, Boža; Kahlenberg, Volker; Bertram, Rainer; Uecker, Reinhard; Acta Crystallographica Section E 64 (2008) i79–; doi:10.1107/S1600536808033394

data_2220019
_publ_section_title
;
 Redetermination of terbium scandate, revealing a defect-type
 perovskite derivative
;
_journal_coeditor_code           WM2190
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i79
_journal_paper_doi               10.1107/S1600536808033394
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Tb0.96 Sc1 O2.94'
_chemical_formula_structural     'Tb0.96 Sc1 O2.94'
_chemical_formula_sum            'O2.94 Sc Tb0.96'
_chemical_formula_weight         244.56
_chemical_name_systematic
;
terbium(III) scandate(III)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7233(8)
_cell_length_b                   7.9147(12)
_cell_length_c                   5.4543(7)
_cell_measurement_reflns_used    1947
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      2.57
_cell_volume                     247.07(6)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2006)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2006)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2006)'
_computing_molecular_graphics    'ATOMS (Dowty, 2004)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-II'
_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  0.0648
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2143
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         4.54
_exptl_absorpt_coefficient_mu    29.582
_exptl_absorpt_correction_T_max  0.2784
_exptl_absorpt_correction_T_min  0.0878
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    6.55
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             427
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.153
_refine_diff_density_min         -1.115
_refine_ls_extinction_coef       0.158(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXS97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         353
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+1.3905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.047
_reflns_number_gt                328
_reflns_number_total             353
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2190.cif
_cod_data_source_block           I
_cod_original_formula_sum        'O2.94 Sc1 Tb0.96'
_cod_database_code               2220019
_cod_database_fobs_code          2220019