Development ofN-Alkyl-Substituted Bis(pyrrolo[3,4-d])tetrathiafulvalenes as Organic Semiconductors for Solution-Processible Field-Effect Transistors
Doi, Iori; Miyazaki, Eigo; Takimiya, Kazuo; Kunugi, Yoshihito; Chemistry of Materials 19 (2007) 5230–; doi:10.1021/cm070956+

data_4002005
_publ_section_title
;
 Development ofN-Alkyl-Substituted Bis(pyrrolo[3,4-d])tetrathiafulvalenes
 as Organic Semiconductors for Solution-Processible Field-Effect
 Transistors
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5230
_journal_paper_doi               10.1021/cm070956+
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C42 H70 N2 S4'
_chemical_formula_weight         731.27
_chemical_melting_point          393.7(5)
_chemical_name_common            Bis(N-n-cetylpyrrolo[3,4-d])TTF
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.34(2)
_cell_angle_beta                 94.06(2)
_cell_angle_gamma                103.68(2)
_cell_formula_units_Z            1
_cell_length_a                   5.394(3)
_cell_length_b                   7.502(3)
_cell_length_c                   26.920(2)
_cell_measurement_reflns_used    7684
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     1053.9(7)
_computing_cell_refinement       PROCESS-AUTO'
_computing_data_collection       PROCESS-AUTO'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.819
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            7780
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1290P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                2751
_reflns_number_total             3934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm070956%2B%2B-file003.cif
_cod_data_source_block           6(R=n-cetyl)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '393.2-394.2' was changed to
'393.7(5)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1053.8(9)
_cod_database_code               4002005