Tuning Intramolecular Conformation and Packing Mode of Host Materials through Noncovalent Interactions for High-Efficiency Blue Electrophosphorescence.
Chen, Zhicai; Li, Huanhuan; Tao, Ye; Chen, Lingfeng; Chen, Cailin; Jiang, He; Xu, Shen; Zhou, Xinhui; Chen, Runfeng; Huang, Wei; ACS omega 4 (2019) 9129–9134; doi:10.1021/acsomega.9b00724

data_4515010
_publ_section_title
;
 Tuning Intramolecular Conformation and Packing Mode of Host Materials
 through Noncovalent Interactions for High-Efficiency Blue
 Electrophosphorescence.
;
_journal_issue                   5
_journal_name_full               'ACS omega'
_journal_page_first              9129
_journal_page_last               9134
_journal_paper_doi               10.1021/acsomega.9b00724
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety         'C28 H18 N4'
_chemical_formula_sum            'C28 H18 N4'
_chemical_formula_weight         410.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-13 deposited with the CCDC.    2019-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.337(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.160(13)
_cell_length_b                   3.840(3)
_cell_length_c                   18.267(16)
_cell_measurement_reflns_used    2831
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.0
_cell_volume                     976.4(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295.55
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8901
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.871
_diffrn_reflns_theta_min         1.486
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       needle
_exptl_crystal_F_000             428
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1094P)^2^+0.2328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2322
_reflns_number_total             2805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1903049.cif
_cod_data_source_block           111
_cod_original_cell_volume        976.4(15)
_cod_database_code               4515010
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'