Structural and electronic characterisation of π-extended tetrathiafulvalene derivatives as active components in field-effect transistors.
Campos, Antonio; Oxtoby, Neil; Galindo, Sergi; Pfattner, Raphael; Veciana, Jaume; Bromley, Stefan T.; Rovira, Concepció; Mas-Torrent, Marta; CrystEngComm 18 (2016) 6149–6152; doi:10.1039/c6ce01200k

data_7225909
_publ_section_title
;
 Structural and electronic characterisation of \p-extended
 tetrathiafulvalene derivatives as active components in field-effect
 transistors.
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6149
_journal_page_last               6152
_journal_paper_doi               10.1039/c6ce01200k
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C22 H12 S4'
_chemical_formula_sum            'C22 H12 S4'
_chemical_formula_weight         404.56
_chemical_name_common            BN-TTF
_chemical_name_systematic        'bis(naphtho[1,2-d])tetrathiafulvalene '
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-05-24 deposited with the CCDC.
2016-07-12 downloaded from the CCDC.
;
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_cell_volume                     433.7(3)
_computing_cell_refinement       'BRUKER SMART'
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_computing_molecular_graphics    SHELXTL
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_diffrn_ambient_temperature      300(2)
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_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0913
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6365
_diffrn_reflns_point_group_measured_fraction_full 0.990
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_diffrn_reflns_theta_max         28.254
_diffrn_reflns_theta_min         2.610
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  1.0
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_exptl_absorpt_correction_type   empirical
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_exptl_crystal_colour            yellow
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_exptl_crystal_description       needle
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
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_refine_diff_density_min         -0.285
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_refine_ls_number_reflns         2036
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_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1131
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1145
_reflns_number_total             2036
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01200k2.cif
_cod_data_source_block           no047g
_cod_depositor_comments
;Adding full bibliography for 7225908--7225909.cif.

 Adding full bibliography for 7225908--7225909.cif.
;
_cod_database_code               7225909
_shelxl_version_number           2013-3
_shelx_res_checksum              4213
_solvent_exptl_crystal_recrystallization_method
'diffusion of diethyl ether into a solution of chlorobenzene'