Electron Transfer Dynamics and Structural Effects in Benzonitrile Monolayers with Tuned Dipole Moments by Differently Positioned Fluorine Atoms.
Werner, Philipp; Wächter, Tobias; Asyuda, Andika; Wiesner, Adrian; Kind, Martin; Bolte, Michael; Weinhardt, Lothar; Terfort, Andreas; Zharnikov, Michael; ACS applied materials & interfaces 12 (2020) 39859–39869; doi:10.1021/acsami.0c10513

data_4517970
_publ_section_title
;
 Electron Transfer Dynamics and Structural Effects in Benzonitrile
 Monolayers with Tuned Dipole Moments by Differently Positioned Fluorine
 Atoms.
;
_journal_issue                   35
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              39859
_journal_page_last               39869
_journal_paper_doi               10.1021/acsami.0c10513
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C9 H5 F2 N O Se'
_chemical_formula_sum            'C9 H5 F2 N O Se'
_chemical_formula_weight         260.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 99.000(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8680(8)
_cell_length_b                   7.3367(5)
_cell_length_c                   16.4544(17)
_cell_measurement_reflns_used    11064
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.87
_cell_measurement_theta_min      3.74
_cell_volume                     938.14(15)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11064
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         3.742
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    3.996
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0712P)^2^+0.8306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1701
_reflns_number_total             1912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c10513_si_004.cif
_cod_data_source_block           te80
_cod_depositor_comments
;Adding full bibliography for 4517969--4517972.cif.

 Adding full bibliography for 4517969--4517972.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4517970
_shelx_estimated_absorpt_t_min   0.327
_shelx_estimated_absorpt_t_max   0.740
_shelxl_version_number           2014/6
_shelx_res_checksum              77315
_shelx_hkl_checksum              97174