Cation Substitution Effects in the System Sr2-xBaxBi3 (0 <= x <= 1.3): Structural Distortions Induced by Chemical Pressure
Sung-Jin Kim; Simeon Ponou; Thomas F. Fässler; Inorganic Chemistry 47 (2008) 3594–3602; doi:10.1021/ic7019439

data_4304449
_publ_contact_author_email       Thomas.Faessler@lrz.tu-muenchen.de
_publ_contact_author_fax         '+49-(0)89 28913186'
_publ_contact_author_name        'Thomas F. Faessler'
_publ_contact_author_phone       '+49-(0)89 28913131'
_publ_section_title
;
Cation Substitution Effects in the System Sr2-xBaxBi3 (0 <= x <= 1.3):
Structural Distortions Induced by Chemical Pressure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3594
_journal_page_last               3602
_journal_paper_doi               10.1021/ic7019439
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Ba0.45 Bi3 Sr1.55'
_chemical_formula_weight         824.68
_chemical_name_common            'Strontium Barium Bismuthide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.745(3)
_cell_length_b                   6.8294(14)
_cell_length_c                   6.6469(13)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      0.998
_cell_volume                     714.7(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET) 
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford-Diffraction Xcalibur3 CCD Detector'
_diffrn_measurement_method       'phi- and omega-rotation'
_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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5030
_diffrn_reflns_theta_full        27.80
_diffrn_reflns_theta_max         27.80
_diffrn_reflns_theta_min         3.95
_exptl_absorpt_coefficient_mu    87.411
_exptl_absorpt_correction_T_max  0.0480
_exptl_absorpt_correction_T_min  0.0021
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The data from the data collection were corrected for
absorption using the X-Shape program suite,
source: X-Shape 1.06, Crystal Optimization for Numerical Absorption Correction, Stoe & Cie, Darmstadt 1999.
;
_exptl_crystal_colour            Silvery
_exptl_crystal_density_diffrn    7.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1333
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.966
_refine_diff_density_min         -2.182
_refine_diff_density_rms         0.429
_refine_ls_extinction_coef       0.00266(16)
_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   1.224
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+21.2378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                787
_reflns_number_total             853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7019439-file007.cif
_cod_data_source_block           Sr2-xBaxBi3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        714.8(2)
_cod_database_code               4304449