Engineered solid-state aggregates in brickwork stacks of n-type organic semiconductors: a way to achieve high electron mobility.
Giri, Indrajit; Chhetri, Shant; John P, Jesslyn; Mondal, Madalasa; Dey, Arka Bikash; Vijayaraghavan, Ratheesh K.; Chemical science 15 (2024) 9630–9640; doi:10.1039/d4sc02339k

data_1571735
_publ_section_title
;
 Engineered solid-state aggregates in brickwork stacks of n-type organic
 semiconductors: a way to achieve high electron mobility.
;
_journal_issue                   25
_journal_name_full               'Chemical science'
_journal_page_first              9630
_journal_page_last               9640
_journal_paper_doi               10.1039/d4sc02339k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C30 H36 Br2 N2 O4'
_chemical_formula_sum            'C30 H36 Br2 N2 O4'
_chemical_formula_weight         648.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2024-01-08 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                87.499(2)
_cell_angle_beta                 87.373(2)
_cell_angle_gamma                75.469(2)
_cell_formula_units_Z            1
_cell_length_a                   5.13630(10)
_cell_length_b                   7.0488(2)
_cell_length_c                   20.6300(6)
_cell_measurement_reflns_used    3882
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0740
_cell_measurement_theta_min      2.1480
_cell_volume                     721.85(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.979
_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     80.00 159.00   0.50    0.80    --   96.67  42.00 -30.00  158
  2  \w     82.00 134.00   0.50    0.80    --   96.67  25.00  60.00  104
  3  \w     84.00 164.00   0.50    0.80    --   96.67  33.00 -60.00  160
  4  \w    100.00 140.00   0.50    0.80    --   96.67  33.00-150.00   80
  5  \w     81.00 157.00   0.50    0.80    --   96.67  50.00-120.00  152
  6  \w     67.00 113.00   0.50    0.20    --   41.33  21.00  90.00   92
  7  \w     22.00  60.00   0.50    0.20    --   41.33  21.00  90.00   76
  8  \w    -35.00  17.00   0.50    0.20    --  -41.33  43.00 120.00  104
  9  \w    -37.00 -12.00   0.50    0.20    --  -41.33  32.00 -30.00   50
 10  \w     -9.00  17.00   0.50    0.20    --  -41.33  32.00 -30.00   52
 11  \w    -19.00  35.00   0.50    0.20    --  -41.33  11.00-120.00  108
 12  \w     46.00  72.00   0.50    0.80    --   96.67-145.00-150.00   52
 13  \w     73.00 123.00   0.50    0.80    --   96.67-145.00-150.00  100
 14  \w     39.00  98.00   0.50    0.20    --   41.33-135.00 -54.00  118
 15  \w     56.00  99.00   0.50    0.80    --   96.67-135.00 -54.00   86
 16  \w     98.00 127.00   0.50    0.80    --   96.67-145.00  30.00   58
 17  \w     39.00  98.00   0.50    0.20    --   41.33-135.00 124.00  118
 18  \w     76.00 102.00   0.50    0.80    --   96.67-135.00 124.00   52
 19  \w     49.00  96.00   0.50    0.80    --   96.67-145.00  60.00   94
 20  \w     56.00  92.00   0.50    0.80    --   96.67-145.00  30.00   72
 21  \w     45.00 106.00   0.50    0.80    --   96.67 -96.00 -60.00  122
 22  \w     25.00 105.00   0.50    0.80    --   96.67 -96.00-180.00  160
 23  \w    -28.00  10.00   0.50    0.20    --   41.33 -11.00 -90.00   76
 24  \w     31.00  57.00   0.50    0.80    --   96.67 -50.00-120.00   52
 25  \w     39.00  68.00   0.50    0.80    --   96.67 -59.00-180.00   58
 26  \w     31.00  57.00   0.50    0.80    --   96.67 -50.00 -90.00   52
 27  \w     31.00  83.00   0.50    0.80    --   96.67 -68.00 -30.00  104
 28  \w     30.00  56.00   0.50    0.80    --   96.67 -50.00 -30.00   52
 29  \w     30.00  57.00   0.50    0.80    --   96.67 -50.00   0.00   54
 30  \w     30.00  55.00   0.50    0.80    --   96.67 -50.00  30.00   50
 31  \w     54.00 104.00   0.50    0.80    --   96.67 -77.00  30.00  100
 32  \w     28.00  78.00   0.50    0.80    --   96.67 -77.00  90.00  100
 33  \w     30.00  57.00   0.50    0.80    --   96.67 -50.00 150.00   54
 34  \w      5.00  37.00   0.50    0.20    --   41.33 -32.00 150.00   64
 35  \w     96.00 125.00   0.50    0.80    --   96.67 145.00-120.00   58
 36  \w    102.00 127.00   0.50    0.80    --   96.67 135.00-169.00   50
 37  \w    121.00 169.00   0.50    0.80    --   96.67  96.00-120.00   96
 38  \w    102.00 153.00   0.50    0.80    --   96.67 117.00 -30.00  102
 39  \w     88.00 164.00   0.50    0.80    --   96.67 135.00  10.00  152
 40  \w   -107.00 -72.00   0.50    0.20    --  -41.33 -54.00 -30.00   70
 41  \w    -64.00 -22.00   0.50    0.20    --  -41.33 -54.00 -30.00   84
 42  \w    -82.00 -56.00   0.50    0.80    --  -82.50 -75.00 141.67   52
 43  \w   -152.00 -94.00   0.50    0.80    --  -82.50 -75.00 141.67  116
 44  \w   -150.00 -66.00   0.50    0.80    --  -82.50-135.00 124.00  168
 45  \w   -149.00-123.00   0.50    0.80    --  -82.50 -87.00  30.00   52
 46  \w   -122.00 -79.00   0.50    0.80    --  -82.50 -87.00  30.00   86
 47  \w   -150.00 -66.00   0.50    0.80    --  -82.50-135.00 -54.00  168
 48  \w   -146.00-120.00   0.50    0.80    --  -82.50 -87.00-120.00   52
 49  \w    -42.00 -17.00   0.50    0.80    --  -82.50  42.00  30.00   50
 50  \w    -59.00 -33.00   0.50    0.80    --  -82.50  59.00  30.00   52
 51  \w    -94.00 -18.00   0.50    0.20    --  -41.33 135.00  10.00  152
 52  \w    -80.00 -55.00   0.50    0.80    --  -82.50 135.00  10.00   50
 53  \w    -94.00 -18.00   0.50    0.20    --  -41.33 135.00-169.00  152
 54  \w    -94.00 -18.00   0.50    0.80    --  -82.50 135.00-169.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0261099000
_diffrn_orient_matrix_UB_12      -0.0602765000
_diffrn_orient_matrix_UB_13      -0.0698268000
_diffrn_orient_matrix_UB_21      -0.0980439000
_diffrn_orient_matrix_UB_22      -0.1784514000
_diffrn_orient_matrix_UB_23      0.0268070000
_diffrn_orient_matrix_UB_31      -0.2929758000
_diffrn_orient_matrix_UB_32      0.1247141000
_diffrn_orient_matrix_UB_33      0.0001072000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6817
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.144
_diffrn_reflns_theta_min         2.145
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       needle
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0851P)^2^+0.1783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1274
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2364
_reflns_number_total             2590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02339k2.cif
_cod_data_source_block           sc-2brndi_1
_cod_depositor_comments
'Adding full bibliography for 1571735--1571737.cif.'
_cod_database_code               1571735
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Br'
_chemical_oxdiff_usercomment     @RT
_reflns_odcompleteness_completeness 99.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C00D(H00D)
1.b Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B), C00E(H00C,H00E), C00G(H00I,H00J), C00H(H00K,H00L), C00J(H00P,
 H00Q)
1.c Aromatic/amide H refined with riding coordinates:
 C006(H006)
1.d Idealised Me refined as rotating group:
 C00F(H00F,H00G,H00H), C00I(H00M,H00N,H00O)
;
_shelx_res_checksum              71486
_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 1.768
_oxdiff_exptl_absorpt_empirical_full_min 0.475