Crystallization-induced emission enhancement of highly electron-deficient dicyanomethylene-bridged triarylboranes.
Liao, Guanming; Zhang, Jia; Zheng, Xiaoyan; Jia, Xiaodi; Xu, Jialiang; Zhao, Fenggui; Wang, Nan; Liu, Kanglei; Chen, Pangkuan; Yin, Xiaodong; Chemical communications (Cambridge, England) 57 (2021) 7926–7929; doi:10.1039/d1cc03311e

data_7128644
_publ_section_title
;
 Crystallization-induced emission enhancement of highly electron-deficient
 dicyanomethylene-bridged triarylboranes.
;
_journal_issue                   64
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7926
_journal_page_last               7929
_journal_paper_doi               10.1039/d1cc03311e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C29 H12 B F9 N2'
_chemical_formula_sum            'C29 H12 B F9 N2'
_chemical_formula_weight         570.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-02 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.795(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8971(3)
_cell_length_b                   17.6628(7)
_cell_length_c                   20.2921(8)
_cell_measurement_reflns_used    8497
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.31
_cell_volume                     2470.81(18)
_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      180.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31599
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_min         2.306
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0887 before and 0.0539 after correction. The Ratio of minimum to maximum transmission is 0.8517. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5681
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0544P)^2^+0.7085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1172
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3926
_reflns_number_total             5681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03311e2.cif
_cod_data_source_block           mo_191030_wsn_lgm_4fbcn_0m
_cod_depositor_comments
'Adding full bibliography for 7128644--7128650.cif.'
_cod_database_code               7128644
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.966
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F8-F9 \\sim F9-F7
 with sigma of 0.04
 C29-F8 \\sim C29-F9 \\sim C29-F7 \\sim C29-C24
 with sigma of 0.02
 F9-F8 \\sim F9-F7 \\sim F8-F7 \\sim F8A-F7A \\sim F8A-F9A \\sim F7A-F9A
 with sigma of 0.04
 C29-F9 \\sim C29-C24 \\sim C29-F8 \\sim C29-F7 \\sim C29-F8A \\sim C29-F7A
\\sim C29-F9A
 with sigma of 0.02
 F8A-F7A \\sim F9A-F7A
 with sigma of 0.04
 C29-F8A \\sim C29-F7 \\sim C29-F9A \\sim C29-F8 \\sim C29-F9 \\sim C29-F7A
\\sim C29-C24
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F9, F8, F7, C29, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F8A, F7A, F9A, C29, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F8A)=Sof(F7A)=Sof(F9A)=1-FVAR(1)
 Sof(F9)=Sof(F8)=Sof(F7)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C16(H16), C11(H11), C14(H14), C12(H12), C25(H25), C2(H2), C5(H5),
 C13(H13), C23(H23), C4(H4), C3(H3)
;
_shelx_res_checksum              23282
_olex2_submission_original_sample_id 4FBCN_BIT
_olex2_submission_special_instructions 'No special instructions were received'