Redetermination of EuScO~3~
Kahlenberg, Volker; Maier, Dirk; Veličkov, Boža; Acta Crystallographica Section E 65 (2009) i8–; doi:10.1107/S1600536809001433

data_2220939
_publ_section_title
;
 Redetermination of EuScO~3~
;
_journal_coeditor_code           WM2214
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i8
_journal_paper_doi               10.1107/S1600536809001433
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Eu0.968 Sc1 O2.952'
_chemical_formula_structural     'Eu0.968 Sc1 O2.952'
_chemical_formula_sum            'Eu0.968 O2.952 Sc'
_chemical_formula_weight         239.24
_chemical_name_systematic
;
europium(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                   5.7554(7)
_cell_length_b                   7.9487(10)
_cell_length_c                   5.5087(6)
_cell_measurement_reflns_used    2218
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      2.56
_cell_volume                     252.01(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2006)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2006)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2006)'
_computing_molecular_graphics    '<i>ATOMS for Windows</i> (Dowty, 2004)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(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-2'
_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  0.0547
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2168
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         4.5
_exptl_absorpt_coefficient_mu    26.283
_exptl_absorpt_correction_T_max  0.3966
_exptl_absorpt_correction_T_min  0.1391
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    6.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platy fragment'
_exptl_crystal_F_000             422.4
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.397
_refine_diff_density_min         -0.84
_refine_ls_extinction_coef       0.113(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         362
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+0.9412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                345
_reflns_number_total             362
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2214.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Eu0.968 O2.952 Sc1'
_cod_database_code               2220939
_cod_database_fobs_code          2220939