Crystal structure of samarium-strontium-calcium orthoaluminotantalate, (Sm0.40Sr0.50Ca0.10)(Al0.70Ta0.30)O3
Thorsten M. Gesing; Reinhard Uecker; Wei Zheng; J.-Christian Buhl; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 5–; doi:

data_8103037
_publ_section_title
;
 Crystal structure of samarium-strontium-calcium orthoaluminotantalate,
 (Sm0.40Sr0.50Ca0.10)(Al0.70Ta0.30)O3
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              5
_journal_volume                  225
_journal_year                    2010
_chemical_compound_source        synthetic
_chemical_formula_analytical
'(Sm0.40 Sr0.491 Ca0.089)(Al0.718Ta0.284)O2.994'
_chemical_formula_moiety         'Al2.90 Ca0.45 O12 Sm1.59 Sr2 Ta1.10'
_chemical_formula_structural     '(Sm0.418 Sr0.50 Ca0.10) (Al0.70 Ta0.30) O3'
_chemical_formula_sum            'Al2.9 Ca0.45 O12 Sm1.59 Sr2 Ta1.1'
_chemical_formula_weight         902.23
_chemical_melting_point          1973.15
_chemical_name_common
'Samarium-Strontium-Calcium orthoaluminotantalate'
_chemical_name_systematic
; 
Guanidinium tetrabromomercurate(II)
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   5.4174(8)
_cell_length_b                   5.4174(8)
_cell_length_c                   7.6426(15)
_cell_measurement_reflns_used    1158
_cell_measurement_temperature    298
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      4.61
_cell_volume                     224.30(6)
_computing_cell_refinement       'STOE CELL (STOE & Cie, 1999)'
_computing_data_collection       'STOE EXPOSE (STOE & Cie, 1999)'
_computing_data_reduction        'XPREP (Bruker AXS, 2003)'
_computing_molecular_graphics    'Diamond 3.1f (Crystal Impact, 1997-2008)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 30.04
_diffrn_measurement_device       'STOE IPDS I'
_diffrn_measurement_method       'imaging plate dynamic profile intergration'
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            902
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         4.61
_exptl_absorpt_coefficient_mu    36.073
_exptl_absorpt_correction_T_max  0.1645
_exptl_absorpt_correction_T_min  0.0448
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE XSHAPE (STOE & Cie, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    6.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       triangle
_exptl_crystal_F_000             399.2
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.706
_refine_diff_density_min         -2.098
_refine_diff_density_rms         0.358
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(53)
_refine_ls_extinction_coef       0.0016(10)
_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_all   1.076
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         341
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.073
_refine_ls_restrained_S_gt       1.166
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0687P)^2^+1.3313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1387
_refine_ls_wR_factor_gt          0.1258
_reflns_number_gt                254
_reflns_number_total             341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710025.cff
_cod_data_source_block           090428ti
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '1700 \%C' was changed to '1973.15' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'Al2.90 Ca0.45 O12 Sm1.59 Sr2 Ta1.10'
_cod_database_code               8103037