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_7720364
_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         'C9 H20 N2, 2(Br2), 2(Br)'
_chemical_formula_sum            'C9 H20 Br6 N2'
_chemical_formula_weight         635.67
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2026-02-24 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.1095(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.56780(19)
_cell_length_b                   15.8051(3)
_cell_length_c                   13.6322(3)
_cell_measurement_reflns_used    16196
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.004
_cell_measurement_theta_min      4.275
_cell_volume                     1835.52(7)
_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 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
'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  0.0442
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24581
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.222
_diffrn_reflns_theta_min         4.297
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    15.683
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.117a (Rigaku Oxford Diffraction, 2024).
Numerical absorption correction based on gaussian integration
over a multifaceted crystal model.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.301
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.457
_refine_diff_density_min         -1.547
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+27.9P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3800
_reflns_number_total             3961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02874d2.cif
_cod_data_source_block           AH2Br3
_cod_depositor_comments
'Adding full bibliography for 7720362--7720364.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720364
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.188
_shelx_estimated_absorpt_t_max   0.508
_exptl_absorpt_special_details
;
 ?
;
_shelx_res_checksum              63109
_shelx_hkl_checksum              46945