Bis(tetrathiafulvalenes) with aromatic bridges: electron delocalization in the oxidized species through EPR and theoretical studies.
Riobé, François; Avarvari, Narcis; Grosshans, Philippe; Sidorenkova, Helena; Berclaz, Théo; Geoffroy, Michel; Physical chemistry chemical physics : PCCP 12 (2010) 9650–9660; doi:10.1039/c001014f

data_7212497
_publ_section_title
;
 Bis(tetrathiafulvalenes) with aromatic bridges: electron delocalization
 in the oxidized species through EPR and theoretical studies.
;
_journal_issue                   33
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              9650
_journal_page_last               9660
_journal_paper_doi               10.1039/c001014f
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C11 H7 N1 S4'
_chemical_formula_sum            'C11 H7 N S4'
_chemical_formula_weight         281.42
_chemical_name_common            Pyr-TTF
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.53(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.767(1)
_cell_length_b                   8.302(1)
_cell_length_c                   12.991(1)
_cell_measurement_reflns_used    2035
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      2.98
_cell_volume                     1180.5(2)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9999
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.883485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0213P)^2^+1.3416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                1237
_reflns_number_total             1845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001014f.txt
_cod_data_source_block           Pyr-TTF
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        1180.6(1)
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7212497