Twist and shout: a surprising synergy between aryl and N-substituents defines the computed charge transport properties in a series of crystalline diketopyrrolopyrroles
Calvo-Castro, Jesus; Maczka, Sebastian; Thomson, Connor; Morris, Graeme; Kennedy, Alan R.; McHugh, Callum J.; CrystEngComm 18 (2016) 9382–; doi:10.1039/C6CE02261H

data_7227168
_publ_section_title
;
 Twist and shout: a surprising synergy between aryl and N-substituents
 defines the computed charge transport properties in a series of
 crystalline diketopyrrolopyrroles
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9382
_journal_paper_doi               10.1039/C6CE02261H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C28 H20 N2 O2 S2'
_chemical_formula_weight         480.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-23 deposited with the CCDC.
2016-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.822(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.5724(3)
_cell_length_b                   11.3414(7)
_cell_length_c                   17.3547(9)
_cell_measurement_reflns_used    1476
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.3860
_cell_measurement_theta_min      8.1190
_cell_volume                     1089.03(11)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4332
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         73.21
_diffrn_reflns_theta_min         4.67
_exptl_absorpt_coefficient_mu    2.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flattened needle'
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0837P)^2^+0.5646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                1727
_reflns_number_total             2123
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6ce02261h2.cif
_cod_data_source_block           mchugh_b2t2dpp
_cod_depositor_comments
'Adding full bibliography for 7227167--7227168.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7227168