A Unique Framework in BaGa2Sb2: A New Zintl Phase with Large Tunnels
Sung-Jin Kim; Mercouri G. Kanatzidis; Inorganic Chemistry 40 (2001) 3781–3785; doi:10.1021/ic010069n

data_4319982
_publ_section_title
;
 A Unique Framework in BaGa2Sb2: A New Zintl Phase with Large Tunnels
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3781
_journal_page_last               3785
_journal_paper_doi               10.1021/ic010069n
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Ba8 Ga16 Sb16'
_chemical_formula_weight         4162.24
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   25.454(5)
_cell_length_b                   4.4421(9)
_cell_length_c                   10.273(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1161.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10231
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    24.855
_exptl_crystal_density_diffrn    5.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_refine_diff_density_max         2.041
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.369
_refine_ls_extinction_coef       0.00053(6)
_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   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0483P)^2^+12.6551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                1296
_reflns_number_total             1455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010069n.cif
_cod_data_source_block           pnma
_cod_database_code               4319982