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_7250164
_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         'Cl2 Cs I, 2(C3 H7 N)'
_chemical_formula_sum            'C6 H14 Cl2 Cs I N2'
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;
2024-09-02 deposited with the CCDC.	2025-03-21 downloaded from the CCDC.
;
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;
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
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_exptl_crystal_size_max          0.349
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_refine_diff_density_min         -0.733
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_refine_ls_abs_structure_details
;
 Flack x determined using 749 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(13)
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+0.6584P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.891
_reflns_number_gt                1895
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7250161--7250169.cif.'
_cod_original_cell_volume        989.11(3)
_cod_database_code               7250164
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              63018