Ba(2)AgInS(4) and Ba(4)MGa(5)Se(12) (M = Ag, Li): syntheses, structures, and optical properties.
Yin, Wenlong; Feng, Kai; Mei, Dajiang; Yao, Jiyong; Fu, Peizhen; Wu, Yicheng; Dalton transactions (Cambridge, England : 2003) 41 (2012) 2272–2276; doi:10.1039/c2dt11895e

data_7018052
_publ_section_title
;
 Ba(2)AgInS(4) and Ba(4)MGa(5)Se(12) (M = Ag, Li): syntheses, structures,
 and optical properties.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2272
_journal_page_last               2276
_journal_paper_doi               10.1039/c2dt11895e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'Ag Ba4 Ga5 Se12'
_chemical_formula_weight         1953.35
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6544(19)
_cell_length_b                   13.6544(19)
_cell_length_c                   6.5215(13)
_cell_measurement_reflns_used    5787
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      29.1095
_cell_measurement_theta_min      2.1083
_cell_volume                     1215.9(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      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10337
_diffrn_reflns_theta_full        29.09
_diffrn_reflns_theta_max         29.09
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    30.542
_exptl_absorpt_correction_T_max  0.321
_exptl_absorpt_correction_T_min  0.108
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    5.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.1090
_exptl_crystal_size_mid          0.0730
_exptl_crystal_size_min          0.0670
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.685
_refine_diff_density_rms         0.222
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_coef       0.00075(8)
_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   1.141
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                1568
_reflns_number_total             1629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11895e.txt
_cod_data_source_block           Ba4AgGa5Se12
_cod_original_sg_symbol_H-M      P-421c
_cod_database_code               7018052