Unipolar to ambipolar semiconductivity switching in charge transfer cocrystals of 2,7-di-tert-butylpyrene
Mandal, Arkalekha; Swain, Pravasini; Nath, Bhaskar; Sau, Sudip; Mal, Prasenjit; CrystEngComm 21 (2019) 981–; doi:10.1039/C8CE01806E

data_7232113
_publ_section_title
;
 Unipolar to ambipolar semiconductivity switching in charge transfer
 cocrystals of 2,7-di-tert-butylpyrene
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              981
_journal_paper_doi               10.1039/C8CE01806E
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C30 H30 N2 O4'
_chemical_formula_weight         482.56
_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_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
_audit_update_record
;
2018-05-02 deposited with the CCDC.
2018-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                97.772(2)
_cell_angle_beta                 100.438(2)
_cell_angle_gamma                107.389(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9689(2)
_cell_length_b                   10.7206(3)
_cell_length_c                   18.5310(4)
_cell_measurement_reflns_used    5247
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      78.53
_cell_measurement_theta_min      2.48
_cell_volume                     1272.60(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD plate'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18918
_diffrn_reflns_theta_full        78.53
_diffrn_reflns_theta_max         78.53
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5247
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0726
_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^)+(0.0020P)^2^+1.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                4056
_reflns_number_total             5247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce01806e2.cif
_cod_data_source_block           Cocrystal3
_cod_depositor_comments
'Adding full bibliography for 7232112--7232114.cif.'
_cod_database_code               7232113