SBN60, strontium-barium niobate at 100K
Stachowicz, Marcin; Gawryszewska, Olga; Swirkowicz, Marek A.; Lukasiewicz, Tadeusz; Acta Crystallographica Section E 69 (2013) i69–i70; doi:10.1107/S1600536813025142

data_2238610
_publ_section_title
;
 SBN60, strontium-barium niobate at 100K
;
_journal_coeditor_code           FF2110
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i69
_journal_page_last               i70
_journal_paper_doi               10.1107/S1600536813025142
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Sr0.6 Ba0.4 Nb2 O6'
_chemical_formula_moiety         'Sr0.6 Ba0.4 Nb2 O6'
_chemical_formula_sum            'Ba0.4 Nb2 O6 Sr0.6'
_chemical_formula_weight         389.33
_chemical_name_common            SBN60
_chemical_name_systematic
;
Strontium barium niobium oxide
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           100
_space_group_name_Hall           'P 4 -2ab'
_space_group_name_H-M_alt        'P 4 b m'
_symmetry_space_group_name_Hall  'P 4 -2ab'
_symmetry_space_group_name_H-M   'P 4 b m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            5
_cell_length_a                   12.43478(12)
_cell_length_b                   12.43478(12)
_cell_length_c                   3.93697(6)
_cell_measurement_reflns_used    16657
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      42.1861
_cell_measurement_theta_min      3.2700
_cell_volume                     608.749(12)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 8.4441
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Opal'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            31766
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         42.29
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    14.320
_exptl_absorpt_correction_T_max  0.2783
_exptl_absorpt_correction_T_min  0.2783
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_size_rad          0.06
_refine_diff_density_max         2.149
_refine_diff_density_min         -1.962
_refine_ls_abs_structure_details
;
Flack parameter determined using 942 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons
& Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.07(7)
_refine_ls_extinction_coef       0.0340(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         2265
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+1.9722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                2204
_reflns_number_total             2265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ff2110.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Ba0.40 Nb2 O6 Sr0.60'
_cod_database_code               2238610