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_7232114
_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_moiety         'C24 H26, C10 H2 N4'
_chemical_formula_sum            'C34 H28 N4'
_chemical_formula_weight         492.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-01-21
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_audit_update_record
;
2018-05-02 deposited with the CCDC.
2018-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.087(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.3925(6)
_cell_length_b                   6.8374(3)
_cell_length_c                   12.8802(5)
_cell_measurement_reflns_used    2825
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      76.4970
_cell_measurement_theta_min      4.5960
_cell_volume                     1353.61(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -42.00  28.00   0.50    0.50    --  -38.50  38.00-174.00  140
  2  \w   -105.00 -35.00   0.50    0.50    --  -38.50 -38.00  29.00  140
  3  \w     46.00 116.00   0.50    0.50    --   49.31  38.00-174.00  140
  4  \w    -17.00  53.00   0.50    0.50    --   49.31 -38.00  29.00  140
  5  \w     40.00 110.00   0.50    2.50    --  106.38 -38.00  29.00  140
  6  \w    103.00 173.00   0.50    2.50    --  106.38  38.00-174.00  140
  7  \w    -17.00  53.00   0.50    0.50    --   49.31 -37.00 -90.00  140
  8  \w     46.00 116.00   0.50    0.50    --   49.31  37.00-120.00  140
  9  \w     44.00 120.00   0.50    2.50    --  106.38 -61.00 120.00  152
 10  \w     42.00 130.00   0.50    2.50    --  106.38 -77.00 -60.00  176
 11  \w    102.00 171.00   0.50    2.50    --  106.38  45.00 150.00  138
 12  \w     94.00 171.00   0.50    2.50    --  106.38 125.00  60.00  154
 13  \w    102.00 171.00   0.50    2.50    --  106.38  45.00-150.00  138
 14  \w    102.00 171.00   0.50    2.50    --  106.38  45.00  60.00  138
 15  \w     38.00 109.00   0.50    2.50    --  106.38 -94.00-120.00  142
 16  \w     38.00 110.00   0.50    2.50    --  106.38 -30.00-120.00  144
 17  \w     38.00 112.00   0.50    0.50    --   49.31  57.00  90.00  148
 18  \w     26.00  51.00   0.50    0.50    --   49.31  77.00 -90.00   50
 19  \w     26.00 114.00   0.50    0.50    --   49.31  77.00 -30.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0304464000
_diffrn_orient_matrix_UB_12      0.0345613000
_diffrn_orient_matrix_UB_13      0.1105082000
_diffrn_orient_matrix_UB_21      0.0833922000
_diffrn_orient_matrix_UB_22      -0.0987642000
_diffrn_orient_matrix_UB_23      0.0460038000
_diffrn_orient_matrix_UB_31      0.0465833000
_diffrn_orient_matrix_UB_32      0.1995311000
_diffrn_orient_matrix_UB_33      0.0037349000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5444
_diffrn_reflns_theta_full        76.97
_diffrn_reflns_theta_max         76.97
_diffrn_reflns_theta_min         4.36
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0027(7)
_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   1.126
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0460
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                1184
_reflns_number_total             1518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce01806e2.cif
_cod_data_source_block           Cocrystal2
_cod_depositor_comments
'Adding full bibliography for 7232112--7232114.cif.'
_cod_database_code               7232114
_chemical_oxdiff_formula         'C30 H20 N4 '
_diffrn_oxdiff_ac3_digest_frames
;
015e1e73e4907bc1a8e5080cf66833bedf00038997e
;
_diffrn_oxdiff_ac3_digest_hkl
;
01b1273b102b56eb642bdb6dca03ab4092d247
;
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.076
_oxdiff_exptl_absorpt_empirical_full_min 0.306