Toward Tunable Electroluminescent Devices by Correlating Function and Submolecular Structure in 3D Crystals, 2D-Confined Monolayers, and Dimers.
Wilde, Sebastian; Ma, Dongxin; Koch, Tobias; Bakker, Anne; Gonzalez-Abradelo, Dario; Stegemann, Linda; Daniliuc, Constantin G.; Fuchs, Harald; Gao, Hongying; Doltsinis, Nikos L.; Duan, Lian; Strassert, Cristian A.; ACS applied materials & interfaces 10 (2018) 22460–22473; doi:10.1021/acsami.8b03528

data_4515337
_publ_section_title
;
 Toward Tunable Electroluminescent Devices by Correlating Function and
 Submolecular Structure in 3D Crystals, 2D-Confined Monolayers, and
 Dimers.
;
_journal_issue                   26
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              22460
_journal_page_last               22473
_journal_paper_doi               10.1021/acsami.8b03528
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C34 H27 F4 N3 Pt'
_chemical_formula_weight         748.68
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.2590(10)
_cell_angle_beta                 87.8770(10)
_cell_angle_gamma                72.9640(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9326(2)
_cell_length_b                   11.3868(2)
_cell_length_c                   12.5978(2)
_cell_measurement_reflns_used    3597
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.08
_cell_volume                     1377.71(4)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12532
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.71
_exptl_absorpt_coefficient_mu    5.149
_exptl_absorpt_correction_T_max  0.6270
_exptl_absorpt_correction_T_min  0.4257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.823
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+1.4261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                5313
_reflns_number_total             5401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am8b03528_si_002.cif
_cod_data_source_block           dan7554
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4515337