Modulation of the charge transfer and photophysical properties in non-fused tetrathiafulvalene-benzothiadiazole derivatives.
Pop, Flavia; Seifert, Sabine; Hankache, Jihane; Ding, Jie; Hauser, Andreas; Avarvari, Narcis; Organic & biomolecular chemistry 13 (2015) 1040–1047; doi:10.1039/c4ob02100b

data_7154202
_publ_section_title
;
 Modulation of the charge transfer and photophysical properties in
 non-fused tetrathiafulvalene-benzothiadiazole derivatives.
;
_journal_issue                   4
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1040
_journal_page_last               1047
_journal_paper_doi               10.1039/c4ob02100b
_journal_volume                  13
_journal_year                    2015
_chemical_formula_moiety         'C14 H6 N2 S5'
_chemical_formula_sum            'C14 H6 N2 S5'
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_cell_angle_gamma                90.000(4)
_cell_formula_units_Z            4
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_cell_length_b                   5.1394(3)
_cell_length_c                   19.8167(11)
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_cell_volume                     1467.23(13)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6495
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_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+1.0110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                2124
_reflns_number_total             3197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob02100b2.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7154202.cif.
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_cod_original_sg_symbol_H-M      P
_cod_database_code               7154202