Crystallographic insight-guided nanoarchitectonics and conductivity modulation of an n-type organic semiconductor through peptide conjugation
M. Pandeeswar; Harshavardhan Khare; Suryanarayanarao Ramakumar; T. Govindaraju; Chem.Commun. 51 (2015) 8315–; doi:10.1039/C5cc01996F

data_7117128
_publ_section_title
;
 Crystallographic insight-guided nanoarchitectonics and conductivity
 modulation of an n-type organic semiconductor through peptide conjugation
;
_journal_name_full               Chem.Commun.
_journal_page_first              8315
_journal_paper_doi               10.1039/C5cc01996F
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C28 H28 N4 O10'
_chemical_formula_sum            'C28 H28 N4 O10'
_chemical_formula_weight         580.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-07-24 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.942(5)
_cell_length_b                   14.412(5)
_cell_length_c                   18.805(5)
_cell_measurement_reflns_used    1704
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.312
_cell_measurement_theta_min      2.489
_cell_volume                     2694.5(18)
_computing_cell_refinement       'SAINTPLUS (BRUKER-AXS)'
_computing_data_collection       'KAPPA APEX II (BRUKER-AXS)'
_computing_data_reduction        'SAINTPLUS (BRUKER-AXS)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
'SIR92 (Altomare A., Cascarano G., Giacovazzo C. and Guagliardi A. (1993). J. Appl. Cryst. 26, 343-350)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.398
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.398
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8117
_diffrn_reflns_point_group_measured_fraction_full 0.383
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         17.996
_diffrn_reflns_theta_min         1.780
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Flack x determined using 586 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -1.8(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+18.1835P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.2021
_reflns_Friedel_coverage         0.693
_reflns_Friedel_fraction_full    0.362
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1559
_reflns_number_total             1864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc01996f2.cif
_cod_data_source_block           tgmp73
_cod_database_code               7117128
_shelxl_version_number           2013-2
_shelx_res_checksum              50723