Syntheses, structures, and optical properties of Ba4Ga4SnSe12 and Ba6Ga2SnSe11.
Yin, Wenlong; Lin, Zuohong; Kang, Lei; Kang, Bin; Deng, Jianguo; Lin, Zheshuai; Yao, Jiyong; Wu, Yicheng; Dalton transactions (Cambridge, England : 2003) 44 (2015) 2259–2266; doi:10.1039/c4dt02244k

data_7033349
_publ_section_title
;
 Syntheses, structures, and optical properties of Ba4Ga4SnSe12 and
 Ba6Ga2SnSe11.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2259
_journal_page_last               2266
_journal_paper_doi               10.1039/c4dt02244k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'Ba4 Ga4 Se12 Sn'
_chemical_formula_weight         1894.45
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-07-14 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6066(19)
_cell_length_b                   13.6066(19)
_cell_length_c                   6.5095(13)
_cell_measurement_reflns_used    4958
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.5022
_cell_measurement_theta_min      2.1168
_cell_volume                     1205.2(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11668
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    29.943
_exptl_absorpt_correction_T_max  0.134
_exptl_absorpt_correction_T_min  0.052
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    5.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0700
_refine_diff_density_max         4.059
_refine_diff_density_min         -3.801
_refine_diff_density_rms         0.417
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.14(4)
_refine_ls_extinction_coef       0.00081(15)
_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   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0400P)^2^+30.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                1953
_reflns_number_total             1994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02244k1.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7033349--7033350.cif.'
_cod_original_sg_symbol_H-M      P-421c
_cod_database_code               7033349