Combined experimental and theoretical studies of conformationally diverse (thio)semicarbazone-based semiconducting materials
Panja, Anangamohan; Das, Mainak; Jana, Narayan Ch.; Brandão, Paula; Gomila, Rosa M.; Ortega-Castro, Joaquín; Frontera, Antonio; Ray, Partha Pratim; CrystEngComm 25 (2023) 2133–2143; doi:10.1039/D3CE00137G

data_7246412
_publ_section_title
;
 Combined experimental and theoretical studies of conformationally diverse
 (thio)semicarbazone-based semiconducting materials
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2133
_journal_page_last               2143
_journal_paper_doi               10.1039/D3CE00137G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C10 H13 N3 O2 S'
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_audit_update_record
;
2023-02-05 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+0.4204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00137g2.cif
_cod_data_source_block           complex-2
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'Adding full bibliography for 7246411--7246412.cif.'
_cod_original_cell_volume        1123.1(18)
_cod_database_code               7246412
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