Multinary Selenides with Unusual Coordination Environment of Bismuth
Ming-Yan Chung; Chi-Shen Lee; Inorganic Chemistry 51 (2012) 13328–13333; doi:10.1021/ic302027b

data_4331331
_publ_contact_author_address
;Department of Applied Chemistry, National Chiao Tung University, 
1001 University Rd., Hsinchu 30010, Taiwan.
;
_publ_contact_author_email       chishen@mail.nctu.edu.tw
_publ_contact_author_fax         886-3-5723764
_publ_contact_author_name        'Chi-Shen Lee'
_publ_contact_author_phone       886-3-5712121
_publ_section_title
;
 Multinary Selenides with Unusual Coordination Environment of Bismuth
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13328
_journal_page_last               13333
_journal_paper_doi               10.1021/ic302027b
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ba Bi Se Sn'
_chemical_formula_weight         543.97
_chemical_name_common            'Ba3 Sn Bi2 Se8'
_chemical_name_systematic
; 
Ba3 Sn Bi2 Se8 
;
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2008.6-1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   13.125(3)
_cell_length_b                   4.4012(9)
_cell_length_c                   29.823(6)
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      56.36
_cell_measurement_theta_min      2.74
_cell_volume                     1722.7(6)
_computing_cell_refinement       'SAINT V7.60A (Bruker AXS)'
_computing_data_collection       APEX2
_computing_data_reduction        'SAINT V7.60A (Bruker AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'profile data from \q/2\q 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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            19678
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    47.832
_exptl_absorpt_correction_T_max  0.148
_exptl_absorpt_correction_T_min  0.116
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.292
_exptl_crystal_description       rod
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.959
_refine_diff_density_min         -5.739
_refine_diff_density_rms         0.644
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+59.2994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                2175
_reflns_number_total             2401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302027b_si_002_1.cif
_cod_data_source_block           my445-62
_cod_original_cell_volume        1722.8(6)
_cod_database_code               4331331