Pyrene-Like HOMO Governs Polaron Delocalization in Model Graphitic Strips: A Combined Experimental and Computational Analysis
Ivanov, Maxim V.; Shukla, Ruchi; Lindeman, Sergey V.; Wang, Denan; Rathore, Rajendra; The Journal of Physical Chemistry C 122 (2018) 24527–; doi:10.1021/acs.jpcc.8b06068

data_1554109
_publ_section_title
;
 Pyrene-Like HOMO Governs Polaron Delocalization in Model Graphitic
 Strips: A Combined Experimental and Computational Analysis
;
_journal_issue                   43
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              24527
_journal_paper_doi               10.1021/acs.jpcc.8b06068
_journal_volume                  122
_journal_year                    2018
_chemical_formula_sum            'C48 H38'
_chemical_formula_weight         614.78
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.150(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   31.8593(16)
_cell_length_b                   8.0078(4)
_cell_length_c                   51.818(3)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      67
_cell_measurement_theta_min      3
_cell_volume                     13117.2(12)
_computing_cell_refinement       'SAINT v7.56A (Bruker, 2008)'
_computing_data_collection       'APEX2-2008.5-0 (Bruker, 2008)'
_computing_data_reduction        'SADABS-2008/1 (Bruker, 2008)'
_computing_molecular_graphics    'XP v5.1 (Bruker, 1998)'
_computing_publication_material  'XCIF-2008/2 (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2008/4(Bruker, 2008)'
_computing_structure_solution    'XS/SHELXTL-2008/1 (Bruker, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            54207
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         68.12
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.9248
_exptl_absorpt_correction_T_min  0.8364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS. Program for empirical absorption correction of
 area-detector data. University of Goetingen. Germany. 
 Sheldrick, G. M. 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5216
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2(2)
_refine_ls_extinction_coef       0.000080(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1754
_refine_ls_number_reflns         12185
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+19.4829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                10530
_reflns_number_total             12185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp8b06068_si_004.cif
_cod_data_source_block           raj14z
_cod_original_cell_volume        13117.3(11)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1554109