The four polymorphic modifications of the semiconductor dibenzo-tetrathiafulvalene
Brillante, Aldo; Bilotti, Ivano; Della Valle, Raffaele Guido; Venuti, Elisabetta; Milita, Silvia; Dionigi, Chiara; Borgatti, Francesco; Lazar, Adina Nicoleta; Biscarini, Fabio; Mas-Torrent, Marta; Oxtoby, Neil S.; Crivillers, Nuria; Veciana, Jaume; Rovira, Concepció; Leufgen, Michael; Schmidt, Georg; Molenkamp, Laurens W.; CrystEngComm 10 (2008) 1899–; doi:10.1039/b810993a

data_7202370
_publ_section_title
;
 The four polymorphic modifications of the semiconductor
 dibenzo-tetrathiafulvalene
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1899
_journal_paper_doi               10.1039/b810993a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C14 H8 S4'
_chemical_formula_sum            'C14 H8 S4'
_chemical_formula_weight         304.44
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 111.637(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.154(9)
_cell_length_b                   11.571(7)
_cell_length_c                   8.027(5)
_cell_measurement_temperature    300(2)
_cell_volume                     1308.3(14)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'phi and omega scans'
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9802
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.18(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3175
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0857P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                2227
_reflns_number_total             3175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B810993A.txt
_cod_data_source_block           dbttf1g
_cod_original_cell_volume        1308.4(13)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7202370