Excimer formation in organic emitter films associated with a molecular orientation promoted by steric hindrance
Jaehyun Lee; Beomjin Kim; Ji Eon Kwon; Joonghan Kim; Daisuke Yokoyama; Katsuaki Suzuki; Hidetaka Nishimura; Atsushi Wakamiya; Soo Young Park; Jongwook Park; Chem.Commun. 50 (2014) 14145–; doi:10.1039/C4cc05348F

data_7115932
_publ_section_title
;
 Excimer formation in organic emitter films associated with a molecular
 orientation promoted by steric hindrance
;
_journal_name_full               Chem.Commun.
_journal_page_first              14145
_journal_paper_doi               10.1039/C4cc05348F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C84 H54 Cl8'
_chemical_formula_weight         1346.87
_chemical_name_systematic        '1,6 DAP-TP'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                91.17(3)
_cell_angle_beta                 103.492(11)
_cell_angle_gamma                115.22(2)
_cell_formula_units_Z            1
_cell_length_a                   9.326(2)
_cell_length_b                   9.491(2)
_cell_length_c                   20.374(7)
_cell_measurement_temperature    100(2)
_cell_volume                     1571.7(8)
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'SPring-8 BL38B1 beamline'
_diffrn_radiation_type           'synchrotron '
_diffrn_radiation_wavelength     0.85000
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_sigmaI/netI    0.2093
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8050
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.9934
_exptl_absorpt_correction_T_min  0.9676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             694
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrachloroethane'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         2995
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[s^2^(Fo^2^)+(0.0583P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2266
_reflns_number_gt                1250
_reflns_number_total             2995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05348f2.cif
_cod_data_source_block           16DAP-TP
_cod_depositor_comments
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The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '103K' was changed to '103' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        1571.7(7)
_cod_database_code               7115932