Substituent Effects on Singlet Exciton Fission in Polycrystalline Thin Films of Cyano-Substituted Diaryltetracenes
Margulies, Eric A.; Kerisit, Nicolas; Gawel, Przemyslaw; Mauck, Catherine M.; Ma, Lin; Miller, Claire E.; Young, Ryan M.; Trapp, Nils; Wu, Yi-Lin; Diederich, François; Wasielewski, Michael R.; The Journal of Physical Chemistry C 121 (2017) 21262–; doi:10.1021/acs.jpcc.7b07870

data_1547291
_publ_section_title
;
 Substituent Effects on Singlet Exciton Fission in Polycrystalline Thin
 Films of Cyano-Substituted Diaryltetracenes
;
_journal_issue                   39
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              21262
_journal_paper_doi               10.1021/acs.jpcc.7b07870
_journal_volume                  121
_journal_year                    2017
_chemical_formula_moiety         'C44 H50 N2 Si4'
_chemical_formula_sum            'C44 H50 N2 Si4'
_chemical_formula_weight         719.22
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-07-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 122.636(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.957(3)
_cell_length_b                   5.9124(9)
_cell_length_c                   22.486(3)
_cell_measurement_reflns_used    1655
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      21.29
_cell_measurement_theta_min      2.37
_cell_volume                     2010.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'kappa-stage diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'focusing graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14462
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.406
_diffrn_reflns_theta_min         1.821
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0625 before and 0.0494 after correction.
The Ratio of minimum to maximum transmission is 0.8854.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3295
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0648
_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^)+(0.0724P)^2^+1.9217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1998
_reflns_number_total             3295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp7b07870_si_005.cif
_cod_data_source_block           mo_d090715_1_1_0m
_cod_depositor_comments
'Adding full bibliography for 1547291--1547294.cif.'
_cod_database_code               1547291
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C17 \\sim N1A-C17
 with sigma of 0.02
 N1-C6 \\sim N1A-C6
 with sigma of 0.02
3. Rigid bond restraints
 N1, C6, C17, N1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8, Si2, C19, C22, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N1A)
5. Rigid body (RIGU) restrains
 N1, C6, C17, N1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, Si2, C19, C22, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(N1A)=1-FVAR(1)
 Sof(N1)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15)
7.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_shelx_res_checksum              36109
_shelx_hkl_checksum              95057
_olex2_date_sample_data_collection 2015-07-09
_olex2_date_sample_submission    2015-07-09
_olex2_submission_original_sample_id d090715_1_1
_olex2_submission_special_instructions 'No special instructions were received'