Multi-state emission properties and the inherent mechanism of D‒A‒D type asymmetric organic boron complexes
Qi, Yunpeng; Wang, Yongtao; Ge, Guixian; Liu, Zhiyong; Yu, Yongjiang; Xue, Mei; Journal of Materials Chemistry C 5 (2017) 11030–; doi:10.1039/C7TC02115A

data_7236818
_publ_section_title
;
 Multi-state emission properties and the inherent mechanism of D--A--D
 type asymmetric organic boron complexes
;
_journal_issue                   42
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11030
_journal_paper_doi               10.1039/C7TC02115A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C96 H67 B2 F4 N2 O6'
_chemical_formula_weight         1442.13
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-05-10 deposited with the CCDC.
2017-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.468(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.917(2)
_cell_length_b                   24.663(3)
_cell_length_c                   20.762(3)
_cell_measurement_temperature    296(2)
_cell_volume                     7624.3(18)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49099
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.283
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             3004
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.802
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.481
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         13413
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.485
_refine_ls_R_factor_all          0.2519
_refine_ls_R_factor_gt           0.1566
_refine_ls_shift/su_max          0.641
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc02115a4.cif
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_cod_original_cell_volume        7624.1(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7236818
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2014-3
_shelx_res_checksum              49187
_shelx_hkl_checksum              54024