Tuning the ambipolar charge transport properties of N-heteropentacenes by their frontier molecular orbital energy levels
Ke Liu; Cheng-Li Song; Ye-Cheng Zhou; Xing-Yu Zhou; Xiao-Jun Pan; Lu-Ya Cao; Cheng Zhang; Yu Liu; Xiong Gong; Hao-Li Zhang; Journal of Materials Chemistry C 3 (2015) 4188–4196; doi:10.1039/C4TC02859G

data_7234188
_publ_section_title
;
 Tuning the ambipolar charge transport properties of N-heteropentacenes by
 their frontier molecular orbital energy levels
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4188
_journal_page_last               4196
_journal_paper_doi               10.1039/C4TC02859G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C42 H48 Cl4 N2 Si2'
_chemical_formula_weight         778.80
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.800(17)
_cell_angle_beta                 90.499(17)
_cell_angle_gamma                90.132(15)
_cell_formula_units_Z            2
_cell_length_a                   7.925(3)
_cell_length_b                   15.284(6)
_cell_length_c                   17.503(6)
_cell_measurement_reflns_used    381
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.51
_cell_measurement_theta_min      2.57
_cell_volume                     2089.0(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0850
_diffrn_reflns_av_sigmaI/netI    0.1345
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5181
_diffrn_reflns_theta_full        18.17
_diffrn_reflns_theta_max         18.17
_diffrn_reflns_theta_min         1.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       0.095(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         2908
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.1380
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3565
_refine_ls_wR_factor_ref         0.3891
_reflns_number_gt                1727
_reflns_number_total             2908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-4188.cif
_cod_data_source_block           p11
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2088.9(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234188