Novel ternary alkaline-earth and rare-earth metal antimonides from gallium or indium flux. Synthesis, structural characterization and 121Sb and 151Eu Mössbauer spectroscopy of the series A7Ga8Sb8 (A = Sr, Ba, Eu) and Ba7In8Sb8.
Bobev, Svilen; Hullmann, Jonathan; Harmening, Thomas; Pöttgen, Rainer; Dalton transactions (Cambridge, England : 2003) 39 (2010) 6049–6055; doi:10.1039/b920583g

data_7024710
_publ_section_title
;
 Novel ternary alkaline-earth and rare-earth metal antimonides from
 gallium or indium flux. Synthesis, structural characterization and 121Sb
 and 151Eu M\"ossbauer spectroscopy of the series A7Ga8Sb8 (A = Sr, Ba,
 Eu) and Ba7In8Sb8.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6049
_journal_page_last               6055
_journal_paper_doi               10.1039/b920583g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'Ba0.88 Ga Sb'
_chemical_formula_sum            'Ba0.88 Ga Sb'
_chemical_formula_weight         311.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                120.00
_cell_formula_units_Z            4
_cell_length_a                   4.7045(12)
_cell_length_b                   4.7045(12)
_cell_length_c                   18.123(9)
_cell_measurement_reflns_used    3577
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.3
_cell_volume                     347.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3577
_diffrn_reflns_theta_full        27.73
_diffrn_reflns_theta_max         27.73
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    24.946
_exptl_absorpt_correction_T_max  0.4278
_exptl_absorpt_correction_T_min  0.3998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2003)
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.022
_refine_diff_density_min         -1.983
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.352
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0172P)^2^+14.8320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                168
_reflns_number_total             198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920583g.txt
_cod_data_source_block           Ba0.875GaSb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7024710