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_7128649
_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           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-03
_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                90
_cell_angle_beta                 102.4470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   34.0175(5)
_cell_length_b                   10.25990(10)
_cell_length_c                   43.7874(6)
_cell_measurement_reflns_used    16734
_cell_measurement_temperature    170.00(13)
_cell_measurement_theta_max      74.1260
_cell_measurement_theta_min      2.6480
_cell_volume                     14923.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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_environment      N~2~
_diffrn_ambient_temperature      170.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -22.00   9.00   0.50    1.50    --  -47.20  19.00 -60.00   62
  2  \w    -22.00  27.00   0.50    1.50    --  -47.20  19.00-120.00   98
  3  \w    -54.00 -29.00   0.50    5.00    --  -99.00 135.00 -88.00   50
  4  \w   -111.00 -71.00   0.50    5.00    --  -99.00 125.00-150.00   80
  5  \w   -111.00 -86.00   0.50    5.00    --  -99.00 125.00-180.00   50
  6  \w   -119.00 -59.00   0.50    5.00    --  -99.00 135.00 -88.00  120
  7  \w    -84.00 -59.00   0.50    1.50    --  -47.20 135.00  91.00   50
  8  \w    -68.00 -43.00   0.50    5.00    --  -99.00  61.00 120.00   50
  9  \w   -119.00 -91.00   0.50    5.00    --  -99.00 135.00  91.00   56
 10  \w   -165.00 -89.00   0.50    5.00    --  -99.00 -15.00   0.00  152
 11  \w   -119.00 -74.00   0.50    1.50    --  -47.20-125.00-120.00   90
 12  \w   -118.00 -93.00   0.50    1.50    --  -47.20-135.00-154.00   50
 13  \w     32.00 104.00   0.50    1.50    --   47.20  57.00 120.00  144
 14  \w     97.00 122.00   0.50    5.00    --  103.25 135.00  91.00   50
 15  \w     97.00 122.00   0.50    5.00    --  103.25 135.00 -88.00   50
 16  \w     92.00 169.00   0.50    5.00    --  103.25  30.00-150.00  154
 17  \w     49.00  81.00   0.50    5.00    --  103.25 -77.00   0.00   64
 18  \w     35.00  94.00   0.50    1.50    --   47.20-135.00  25.00  118
 19  \w     36.00  73.00   0.50    5.00    --  103.25 -61.00  60.00   74
 20  \w     38.00  75.00   0.50    5.00    --  103.25 -61.00-120.00   74
 21  \w     32.00  65.00   0.50    5.00    --  103.25 -61.00-150.00   66
 22  \w     32.00 105.00   0.50    5.00    --  103.25 -94.00-150.00  146
 23  \w     39.00  64.00   0.50    1.50    --   47.20-135.00-154.00   50
 24  \w     32.00 104.00   0.50    5.00    --  103.25-135.00-154.00  144
 25  \w   -104.00 -77.00   0.50    1.50    --  -47.20-135.00  25.00   54
 26  \w   -142.00-117.00   0.50    5.00    --  -99.00-135.00  25.00   50
 27  \w   -168.00 -86.00   0.50    5.00    --  -99.00 -45.00 -30.00  164
 28  \w   -165.00-122.00   0.50    5.00    --  -99.00 -30.00 -90.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0364684000
_diffrn_orient_matrix_UB_12      -0.0788893000
_diffrn_orient_matrix_UB_13      -0.0175232000
_diffrn_orient_matrix_UB_21      0.0227098000
_diffrn_orient_matrix_UB_22      -0.1277497000
_diffrn_orient_matrix_UB_23      0.0105339000
_diffrn_orient_matrix_UB_31      -0.0174448000
_diffrn_orient_matrix_UB_32      -0.0013136000
_diffrn_orient_matrix_UB_33      0.0296782000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            59715
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.514
_diffrn_reflns_theta_min         2.660
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       prism
_exptl_crystal_F_000             6864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1136
_refine_ls_number_reflns         14702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0887P)^2^+21.3644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10296
_reflns_number_total             14702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03311e2.cif
_cod_data_source_block           tx3761
_cod_depositor_comments
'Adding full bibliography for 7128644--7128650.cif.'
_cod_database_code               7128649
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNB
_reflns_odcompleteness_completeness 99.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(F8C)=Sof(F9C)=Sof(F7C)=1-FVAR(1)
 Sof(F7B)=Sof(F8B)=Sof(F9B)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C23(H23), C25(H25), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A),
  C9A(H9A), C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A), C16A(H16A),
 C23A(H23A), C25A(H25A), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C9B(H9B),
 C11B(H11B), C12B(H12B), C13B(H13B), C14B(H14B), C16B(H16B), C23B(H23B),
 C25B(H25B)
;
_shelx_res_checksum              42012
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.750
_oxdiff_exptl_absorpt_empirical_full_min 0.628