Two ternary chalcostannates Ba<sub>3</sub>Sn<sub>2</sub><i>Q</i><sub>7</sub> (<i>Q</i> = S and Se): syntheses, crystal structures, and photovoltaic studies.
Swati, ?; Ray, Akshay K.; Yadav, Sweta; Ramesh, Mamindla; Barman, Sayani; Deepa, Melepurath; Niranjan, Manish K.; Prakash, Jai; Dalton transactions (Cambridge, England : 2003) 54 (2025) 12890–12901; doi:10.1039/d5dt01399b

data_7719263
_publ_section_title
;
 Two ternary chalcostannates
 Ba<sub>3</sub>Sn<sub>2</sub><i>Q</i><sub>7</sub> (<i>Q</i> = S and Se):
 syntheses, crystal structures, and photovoltaic studies.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12890
_journal_page_last               12901
_journal_paper_doi               10.1039/d5dt01399b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'Ba3 Se7 Sn2'
_chemical_formula_weight         1202.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-06-04 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.159(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4565(6)
_cell_length_b                   6.9334(4)
_cell_length_c                   19.5875(11)
_cell_measurement_reflns_used    34959
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      2.1
_cell_volume                     1526.47(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34959
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.545
_diffrn_reflns_theta_min         2.120
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    27.499
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    5.231
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.660
_refine_diff_density_min         -1.636
_refine_diff_density_rms         0.340
_refine_ls_extinction_coef       0.00029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         4646
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0115P)^2^+2.5487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0574
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3500
_reflns_number_total             4646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01399b2.cif
_cod_data_source_block           Ba3Sn2Se7c
_cod_depositor_comments
'Adding full bibliography for 7719261--7719263.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719263
_shelx_shelxl_version_number     2019/1
_exptl_absorpt_special_details   SADABS-2016/2
_shelx_res_checksum              43003
_shelx_hkl_checksum              77276