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_7247670
_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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_space_group_name_Hall           '-C 2y'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2023-08-31 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_volume                     1465.31(8)
_computing_cell_refinement
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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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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
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_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3076
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.127
_diffrn_reflns_theta_min         2.057
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.935
_exptl_absorpt_correction_T_max  1.000
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.261
_exptl_crystal_description       plate
_exptl_crystal_F_000             950
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_exptl_crystal_size_mid          0.1364
_exptl_crystal_size_min          0.0264
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+2.1142P]
 where P=(Fo^2^+2Fc^2^)/3
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2451
_reflns_number_total             3076
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp04220k2.cif
_cod_data_source_block           373K
_cod_depositor_comments
'Adding full bibliography for 7247670--7247672.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7247670
_shelxl_version_number           2012-9
_shelx_res_checksum              9598