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_7128648
_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         'C26 H12 B F9 O'
_chemical_formula_sum            'C26 H12 B F9 O'
_chemical_formula_weight         522.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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
;
2021-05-06 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                85.630(3)
_cell_angle_beta                 77.392(2)
_cell_angle_gamma                77.652(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2738(5)
_cell_length_b                   8.7041(6)
_cell_length_c                   15.6890(10)
_cell_measurement_reflns_used    3495
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.40
_cell_volume                     1076.59(12)
_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 0.996
_diffrn_measured_fraction_theta_max 0.995
_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  0.0427
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14208
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         2.643
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0784 before and 0.0455 after correction. The Ratio of minimum to maximum transmission is 0.7747. 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    1.611
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4936
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0634P)^2^+0.3383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2965
_reflns_number_total             4936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03311e2.cif
_cod_data_source_block           mo_191113_wsn_lgm4fbo_0m
_cod_depositor_comments
'Adding full bibliography for 7128644--7128650.cif.'
_cod_database_code               7128648
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.975
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F7A-F8A \\sim F7A-F9A \\sim F8A-F9A \\sim F8-F7 \\sim F8-F9 \\sim F7-F9
 with sigma of 0.04
 C26-F7A \\sim C26-F8A \\sim C26-F9A \\sim C26-C21 \\sim C26-F8 \\sim C26-F7
\\sim C26-F9
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F7A, F8A, F9A, C26, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F8, F7, F9, C26, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F8)=Sof(F7)=Sof(F9)=1-FVAR(1)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C16(H16), C9(H9), C22(H22), C14(H14), C5(H5), C2(H2), C13(H13),
 C4(H4), C11(H11), C3(H3), C12(H12)
;
_shelx_res_checksum              97592
_olex2_submission_original_sample_id 4FBO_BIT
_olex2_submission_special_instructions 'No special instructions were received'