Structures and band gaps of lead-free dabconium-containing hybrid alkali-metal halide perovskites
van der Poll, Hendrik J.; Erasmus, Rudolph; Rademeyer, Melanie; CrystEngComm 27 (2025) 2545–2558; doi:10.1039/D4CE00907J

data_7250166
_publ_section_title
;
 Structures and band gaps of lead-free dabconium-containing hybrid
 alkali-metal halide perovskites
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2545
_journal_page_last               2558
_journal_paper_doi               10.1039/D4CE00907J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'Br3 K, 2(C3 H7 N)'
_chemical_formula_sum            'C6 H14 Br3 K N2'
_chemical_formula_weight         392.99
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-10 deposited with the CCDC.	2025-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   16.5223(3)
_cell_length_b                   16.5223(3)
_cell_length_c                   23.0126(6)
_cell_measurement_reflns_used    11216
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.0390
_cell_measurement_theta_min      2.4590
_cell_volume                     5440.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Mercury (Macrae <i> et al</i>., 2008)'
_computing_publication_material  'Mercury (Macrae <i> et al</i>., 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Rigaku (Mo) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            15695
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.907
_diffrn_reflns_theta_min         2.271
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.312
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_description       Block
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.131
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.000196(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+6.1566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1599
_reflns_number_total             1716
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00907j2.cif
_cod_data_source_block           DKBr3
_cod_depositor_comments
'Adding full bibliography for 7250161--7250169.cif.'
_cod_database_code               7250166
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              52033