High pressure behaviour of the organic semiconductor salt (TTF-BTD)<sub>2</sub>I<sub>3</sub>.
Montisci, Fabio; Lanza, Arianna; Fisch, Martin; Sonneville, Camille; Geng, Yan; Decurtins, Silvio; Reber, Christian; Liu, Shi-Xia; Macchi, Piero; Physical chemistry chemical physics : PCCP 25 (2023) 31410–31417; doi:10.1039/d3cp04220k

data_7247671
_publ_section_title
;
 High pressure behaviour of the organic semiconductor salt
 (TTF-BTD)<sub>2</sub>I<sub>3</sub>.
;
_journal_issue                   45
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              31410
_journal_page_last               31417
_journal_paper_doi               10.1039/d3cp04220k
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C20 H8 I3 N4 S10'
_chemical_formula_weight         1005.60
_space_group_crystal_system      monoclinic
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_audit_update_record
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2023-08-31 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         28.188
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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Numerical absorption correction based on gaussian integration over
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.281
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_exptl_crystal_size_min          0.0194
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_refine_ls_restrained_S_all      1.033
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+2.4463P]
 where P=(Fo^2^+2Fc^2^)/3
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_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2569
_reflns_number_total             2979
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp04220k2.cif
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'Adding full bibliography for 7247670--7247672.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7247671
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