Tailoring in-gap states for optimizing the band gap in mixed-valent bromometallates, towards lead-free photovoltaics.
Shestimerova, Tatiana A.; Klykova, Angelina P.; Medved'ko, Alexey V.; Khrustalev, Victor N.; Bykov, Mikhail A.; Pankratov, Denis A.; Presniakov, Igor A.; Kuznetsov, Alexey N.; Vatsadze, Sergey Z.; Shevelkov, Andrei V.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 5013–5026; doi:10.1039/d5dt02874d

data_7720362
_publ_section_title
;
 Tailoring in-gap states for optimizing the band gap in mixed-valent
 bromometallates, towards lead-free photovoltaics.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5013
_journal_page_last               5026
_journal_paper_doi               10.1039/d5dt02874d
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         '2(C9 H20 N2), Br6 Sb, Br5 Sb, Br'
_chemical_formula_sum            'C18 H40 Br12 N4 Sb2'
_chemical_formula_weight         1514.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2025-10-11 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                104.6927(18)
_cell_angle_beta                 92.663(2)
_cell_angle_gamma                106.224(2)
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_cell_length_b                   14.1829(3)
_cell_length_c                   15.7288(3)
_cell_measurement_reflns_used    22418
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.6
_cell_measurement_theta_min      2.9
_cell_volume                     1853.31(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
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'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37222
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.130
_diffrn_reflns_theta_min         3.379
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    26.864
_exptl_absorpt_correction_T_max  0.315
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.117a (Rigaku Oxford Diffraction, 2024),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897).
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.715
_exptl_crystal_description       prism
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.834
_refine_diff_density_min         -2.172
_refine_diff_density_rms         0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         7888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0501
_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^)+(0.1084P)^2^+0.6255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7425
_reflns_number_total             7888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02874d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7720362--7720364.cif.'
_cod_database_code               7720362
_shelx_estimated_absorpt_t_min   0.067
_shelx_estimated_absorpt_t_max   0.347
_shelxl_version_number           2013-4
_shelx_res_checksum              57065
_shelx_hkl_checksum              14521