Al~14~Ba~8~La~26.3~Ru~18~Sr~53.7~O~167~: a variant of cubic perovskite with isolated RuO~6~ units
Zúñiga, F. J.; García-García, F. J.; Hoelzel, M.; Reller, A.; Acta Crystallographica Section C 66 (2010) i50–i54; doi:10.1107/S0108270110013879

data_2017639
_publ_section_title
;
 Al~14~Ba~8~La~26.3~Ru~18~Sr~53.7~O~167~: a variant of cubic perovskite
 with isolated RuO~6~ units
;
_journal_coeditor_code           FA3216
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i50
_journal_page_last               i54
_journal_paper_doi               10.1107/S0108270110013879
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Al14 Ba8 La26.3 Ru18 Sr53.7 O167'
_chemical_formula_structural
;
(Ba 8 La 13.68 Sr 34.32) (Al 13.92 La 12.64 Ru 18.08 Sr 19.36) O 167.04
;
_chemical_formula_sum            'Al13.92 Ba8 La26.32 O167.04 Ru18.08 Sr53.68'
_chemical_formula_weight         14333.52
_chemical_name_systematic
;
aluminium barium lanthanum ruthenium strontium oxide
;
_space_group_IT_number           196
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 2 2 3'
_symmetry_space_group_name_H-M   'F 2 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   16.1970(10)
_cell_length_b                   16.1970(10)
_cell_length_c                   16.1970(10)
_cell_measurement_reflns_used    16440
_cell_measurement_temperature    295
_cell_measurement_theta_max      32.4545
_cell_measurement_theta_min      2.5047
_cell_volume                     4249.2(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005) and CrystalMaker (Palmer,
2005)
;
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       diffractometer
_diffrn_measurement_device_type
'goniometer Kuma KM4/Oxford Xcalibur, Sapphire2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31971
_diffrn_reflns_reduction_process
'(CrysAlis RED; Oxford Diffraction Ltd., 2007)'
_diffrn_reflns_theta_full        32.6
_diffrn_reflns_theta_max         32.6
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    26.679
_exptl_absorpt_correction_T_max  0.181
_exptl_absorpt_correction_T_min  0.102
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2007);
numerical absorption correction based on Gaussian integration over
a multifaceted crystal model]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             6304
_exptl_crystal_size_max          0.1439
_exptl_crystal_size_mid          0.1248
_exptl_crystal_size_min          0.0870
_refine_diff_density_max         3.45
_refine_diff_density_min         -4.05
_refine_ls_abs_structure_details 'Flack (1983), with 584 Friedel pairs'
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_extinction_coef       3E2(2)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.51
_refine_ls_number_constraints    1
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1294
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.0481
_refine_ls_shift/su_mean         0.0120
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0025000002F^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                1126
_reflns_number_total             1294
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fa3216.cif
_cod_data_source_block           I_XRD
_cod_database_code               2017639
_cod_database_fobs_code          2017639