Star-shaped hexakis(9,9-dihexyl-9H-fluoren-2-yl)benzene end-capped with carbazole and diphenylamine units: solution-processable, high Tg hole-transporting materials for organic light-emitting devices
Zou, Yang; Ye, Tengling; Ma, Dongge; Qin, Jingui; Yang, Chuluo; Journal of Materials Chemistry 22 (2012) 23485–; doi:10.1039/c2jm35618j

data_7215110
_publ_section_title
;
 Star-shaped hexakis(9,9-dihexyl-9H-fluoren-2-yl)benzene end-capped with
 carbazole and diphenylamine units: solution-processable, high Tg
 hole-transporting materials for organic light-emitting devices
;
_journal_issue                   44
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              23485
_journal_paper_doi               10.1039/c2jm35618j
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C256 H272 N6'
_chemical_formula_weight         3432.80
_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                106.990(5)
_cell_angle_beta                 97.554(5)
_cell_angle_gamma                105.072(5)
_cell_formula_units_Z            1
_cell_length_a                   12.983(4)
_cell_length_b                   17.325(5)
_cell_length_c                   25.312(7)
_cell_measurement_temperature    273(2)
_cell_volume                     5123(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15788
_diffrn_reflns_theta_full        18.26
_diffrn_reflns_theta_max         18.26
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_correction_T_min  0.9850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1850
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.331
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1176
_refine_ls_number_reflns         7185
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.350
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.1047
_refine_ls_shift/su_max          0.123
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2995
_refine_ls_wR_factor_ref         0.3382
_reflns_number_gt                4990
_reflns_number_total             7185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm35618j.txt
_cod_data_source_block           mo_111224a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5123(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215110