Manipulating the positions of CH⋯N in acceptors of pyrimidine–pyridine hybrids for highly efficient sky-blue thermally activated delayed fluorescent OLEDs
Zhang, Qing; Sun, Shuaiqiang; Lv, Xialei; Liu, Wei; Zeng, Hongxia; Guo, Runda; Ye, Shaofeng; Leng, Panpan; Xiang, Songpo; Wang, Lei; Materials Chemistry Frontiers 2 (2018) 2054–; doi:10.1039/C8QM00382C

data_1554231
_publ_section_title
;
 Manipulating the positions of CH&#x22EF;N in acceptors of
 pyrimidine--pyridine hybrids for highly efficient sky-blue thermally
 activated delayed fluorescent OLEDs
;
_journal_issue                   11
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              2054
_journal_paper_doi               10.1039/C8QM00382C
_journal_volume                  2
_journal_year                    2018
_chemical_formula_sum            'C46 H32 N4'
_chemical_formula_weight         640.76
_chemical_name_common            DPAc-4PyPM
_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
_audit_update_record
;
2018-07-25 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                98.1520(10)
_cell_angle_beta                 91.5310(10)
_cell_angle_gamma                109.2750(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3671(2)
_cell_length_b                   10.36880(10)
_cell_length_c                   18.1087(3)
_cell_measurement_reflns_used    1934
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      18.9
_cell_measurement_theta_min      2.4
_cell_volume                     1638.36(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16592
_diffrn_reflns_theta_full        26.28
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.077
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0920P)^2^+0.7027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                5862
_reflns_number_total             6422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8qm00382c2.cif
_cod_data_source_block           lbn
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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      'P-1   '
_cod_database_code               1554231