Synthesis, Structure, and Bonding of BaTl4. Size Effects on Encapsulation of Cations in Electron-Poor Metal Networks
Jing-Cao Dai; Shalabh Gupta; John D. Corbett; Inorganic Chemistry 50 (2011) 238–244; doi:10.1021/ic1018828

data_4324118
_publ_section_title
;
 Synthesis, Structure, and Bonding of BaTl4. Size Effects on Encapsulation
 of Cations in Electron-Poor Metal Networks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              238
_journal_page_last               244
_journal_paper_doi               10.1021/ic1018828
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Ba Tl4'
_chemical_formula_weight         954.82
_chemical_name_systematic
; 
barium tetrathallide 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.408(3)
_cell_length_b                   5.3510(11)
_cell_length_c                   10.383(2)
_cell_measurement_temperature    293(2)
_cell_volume                     619.6(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       SADABS
_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  0.0878
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2610
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    109.778
_exptl_absorpt_correction_T_max  0.037
_exptl_absorpt_correction_T_min  0.023
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            silvery
_exptl_crystal_density_diffrn    10.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.954
_refine_diff_density_min         -4.421
_refine_diff_density_rms         0.915
_refine_ls_extinction_coef       0.00051(7)
_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   1.006
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0368P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                595
_reflns_number_total             804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1018828_si_003.cif
_cod_data_source_block           sad
_cod_original_cell_volume        619.6(2)
_cod_database_code               4324118