Light/temperature-enhanced emission characteristics of malononitrile-containing hexaphenyl-1,3-butadiene derivatives: the hotter, the brighter
Zhang, Yahui; Kong, Lingwei; Mao, Huiling; Pan, Xiaoling; Shi, Jianbing; Tong, Bin; Dong, Yuping; Materials Chemistry Frontiers 1 (2017) 2569–; doi:10.1039/C7QM00304H

data_1553691
_publ_section_title
;
 Light/temperature-enhanced emission characteristics of
 malononitrile-containing hexaphenyl-1,3-butadiene derivatives: the
 hotter, the brighter
;
_journal_issue                   12
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              2569
_journal_paper_doi               10.1039/C7QM00304H
_journal_volume                  1
_journal_year                    2017
_chemical_formula_sum            'C48 H30 N4'
_chemical_formula_weight         662.76
_chemical_melting_point          533
_chemical_name_systematic        ZZ-HPB-CN
_chemical_properties_physical    ', Light-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-02 deposited with the CCDC.
2017-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   15.377(17)
_cell_length_c                   16.689(18)
_cell_measurement_reflns_used    1062
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.26
_cell_measurement_theta_min      2.26
_cell_volume                     3790(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24688
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.906
_diffrn_reflns_theta_min         1.801
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       Block
_exptl_crystal_F_000             1384
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3638
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0949P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1746
_reflns_number_total             3638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qm00304h2.cif
_cod_data_source_block           1_a
_cod_database_code               1553691
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              80750
_shelx_hkl_checksum              84191