Synthesis and Structure of Ba2Sn3Sb6, a Zintl Phase Containing Channels and Chains
Robert Lam; Arthur Mar; Inorganic Chemistry 35 (1996) 6959–6963; doi:10.1021/ic960716o

data_4323978
_publ_section_title
;
 Synthesis and Structure of Ba2Sn3Sb6, a Zintl Phase Containing Channels
 and Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6959
_journal_page_last               6963
_journal_paper_doi               10.1021/ic960716o
_journal_volume                  35
_journal_year                    1996
_chemical_compound_source        'Rxn. of BaO, La, Sb, Sn at 900 C'
_chemical_formula_analytical     'Ba1.6(2) Sn3.0(2) Sb6.1(3)'
_chemical_formula_sum            'Ba2 Sb6 Sn3'
_chemical_formula_weight         1361.25
_chemical_name_common            'Barium tin antimonide'
_chemical_name_systematic        'Dibarium hexaantimonidotristannate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_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            4
_cell_length_a                   13.3510(13)
_cell_length_b                   4.4100(5)
_cell_length_c                   24.449(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      10
_cell_volume                     1439.5(3)
_computing_cell_refinement       'CAD4/PC (Enraf-Nonius)'
_computing_data_collection       'CAD4/PC (Enraf-Nonius)'
_computing_data_reduction        XCAD4
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'theta-two theta'
_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  0.1913
_diffrn_reflns_av_sigmaI/netI    0.1282
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4949
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.67
_diffrn_standards_interval_time  '7200 s'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    21.494
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    6.281
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.012
_refine_diff_density_max         3.237
_refine_diff_density_min         -2.388
_refine_diff_density_rms         0.629
_refine_ls_extinction_coef       0.00003(4)
_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   1.015
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_obs          0.0562
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0042P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1050
_refine_ls_wR_factor_obs         0.0903
_reflns_number_observed          977
_reflns_number_total             1448
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960716o.cif
_cod_data_source_block           pnma
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0042P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0042P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'Ba2 Sn3 Sb6'
_cod_database_code               4323978