A simple and broadly applicable synthesis of fluorene-coupled D–σ–A type molecules: towards high-triplet-energy bipolar hosts for efficient blue thermally-activated delayed fluorescence
Li, Chuan; Du, Xiaoyang; Zhou, Yu; Ye, Jun; Fu, Lulu; Humphrey, Mark G.; Wu, Chao; Zhao, Juewen; Du, Yanqing; Tao, Silu; Wu, Jiacheng; Zhang, Chi; Journal of Materials Chemistry C 6 (2018) 6949–; doi:10.1039/C8TC01309H

data_7237318
_publ_section_title
;
 A simple and broadly applicable synthesis of fluorene-coupled D--\s--A
 type molecules: towards high-triplet-energy bipolar hosts for efficient
 blue thermally-activated delayed fluorescence
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6949
_journal_paper_doi               10.1039/C8TC01309H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C46 H30 N4'
_chemical_formula_weight         638.74
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-01-14 deposited with the CCDC.
2018-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.447(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.949(2)
_cell_length_b                   9.1637(9)
_cell_length_c                   31.752(3)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.97
_cell_volume                     6635.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            35141
_diffrn_reflns_theta_full        27.17
_diffrn_reflns_theta_max         27.17
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.075
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0955
_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^)+(0.0270P)^2^+37.1406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1940
_reflns_number_gt                5070
_reflns_number_total             7196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc01309h2.cif
_cod_data_source_block           s_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7237318