Inter-Backbone Charge Transfer as Prerequisite for Long-Range Conductivity in Perylene Bisimide Hydrogels.
Burian, Max; Rigodanza, Francesco; Demitri, Nicola; D Ord Ević, Luka; Marchesan, Silvia; Steinhartova, Tereza; Letofsky-Papst, Ilse; Khalakhan, Ivan; Mourad, Eléonore; Freunberger, Stefan A.; Amenitsch, Heinz; Prato, Maurizio; Syrgiannis, Zois; ACS nano 12 (2018) 5800–5806; doi:10.1021/acsnano.8b01689

data_4516819
_publ_section_title
;
 Inter-Backbone Charge Transfer as Prerequisite for Long-Range
 Conductivity in Perylene Bisimide Hydrogels.
;
_journal_issue                   6
_journal_name_full               'ACS nano'
_journal_page_first              5800
_journal_page_last               5806
_journal_paper_doi               10.1021/acsnano.8b01689
_journal_volume                  12
_journal_year                    2018
_chemical_formula_moiety         '1.5(C30 H18 N2 O8), C6 H15 N'
_chemical_formula_sum            'C51 H42 N4 O12'
_chemical_formula_weight         902.88
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                92.06(3)
_cell_angle_beta                 93.78(3)
_cell_angle_gamma                114.52(3)
_cell_formula_units_Z            2
_cell_length_a                   10.856(2)
_cell_length_b                   11.859(2)
_cell_length_c                   17.712(4)
_cell_measurement_reflns_used    109
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.857
_cell_measurement_theta_min      1.137
_cell_volume                     2065.1(9)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.1570
_diffrn_reflns_av_unetI/netI     0.1450
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15497
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        21.859
_diffrn_reflns_theta_max         21.859
_diffrn_reflns_theta_min         1.138
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.4699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2012/1 (Bruker, 2012)'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       'Thin needles'
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         5096
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1919
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1696P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2587
_refine_ls_wR_factor_ref         0.3263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2370
_reflns_number_total             5096
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nn8b01689_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        2065.1(8)
_cod_database_code               4516819
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.999
_exptl_absorpt_special_details
;
SADABS was used to perform the Absorption correction.
Parameters refinement is based on 16986 reflections.
Ratio of minimum to maximum apparent transmission: 0.631
The given Tmin and Tmax were generated using the SHELX SIZE command
;
_shelx_res_checksum              44408
_shelx_hkl_checksum              21713