Improving the Robustness of Organic Semiconductors through Hydrogen Bonding.
Gómez, Paula; Georgakopoulos, Stamatis; Más-Montoya, Miriam; Cerdá, Jesús; Pérez, José; Ortí, Enrique; Aragó, Juan; Curiel, David; ACS applied materials & interfaces 13 (2021) 8620–8630; doi:10.1021/acsami.0c18928

data_4518518
_publ_section_title
;
 Improving the Robustness of Organic Semiconductors through Hydrogen
 Bonding.
;
_journal_issue                   7
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              8620
_journal_page_last               8630
_journal_paper_doi               10.1021/acsami.0c18928
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C26 H16 N2'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 97.995(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.3982(3)
_cell_length_b                   7.4255(3)
_cell_length_c                   18.0900(8)
_cell_measurement_reflns_used    8954
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      4.38
_cell_volume                     851.10(6)
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_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc.)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w-scans and phi scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
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_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_reflns_theta_max         74.419
_diffrn_reflns_theta_min         4.937
_diffrn_source                   'high brilliance microfocus sealed tube '
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       lath
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_exptl_crystal_size_max          0.140
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_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0665P)^2^+0.4741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             1732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c18928_si_001.cif
_cod_data_source_block           pgp42_0msp_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4518518
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_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              76446
_shelx_hkl_checksum              52294