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_7128645
_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
_audit_creation_date             2021-05-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-31 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.096(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0142(3)
_cell_length_b                   17.7383(6)
_cell_length_c                   20.3579(6)
_cell_measurement_reflns_used    2405
_cell_measurement_temperature    299.99(13)
_cell_measurement_theta_max      74.3910
_cell_measurement_theta_min      4.3230
_cell_volume                     2532.47(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.99(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_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    -26.00  13.00   1.00    5.00    --    0.00 -82.00-150.00   39
  2  \w    -89.00 -37.00   1.00    5.00    --    0.00 -19.00-150.00   52
  3  \w    -38.00  34.00   1.00    5.00    --    0.00 -82.00  90.00   72
  4  \w     19.00  54.00   1.00   40.00    --  101.30 -38.00-120.00   35
  5  \w     22.00 101.00   1.00   40.00    --  101.30 -38.00   0.00   79
  6  \w     22.00 123.00   1.00   40.00    --  101.30 -38.00 120.00  101
  7  \w    137.00 168.00   1.00   40.00    --  101.30  57.00  30.00   31
  8  \w     75.00 123.00   1.00   40.00    --  101.30  57.00  30.00   48
  9  \w     15.00  40.00   1.00   40.00    --  101.30 -19.00  90.00   25
 10  \w     52.00 134.00   1.00   40.00    --  101.30 -19.00  90.00   82
 11  \w     59.00  86.00   1.00   40.00    --  101.30 -38.00-120.00   27
 12  \w    118.00 191.00   1.00   40.00    --  101.30  82.00-180.00   73
 13  \w     69.00 128.00   1.00   40.00    --  101.30  19.00   0.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1617692000
_diffrn_orient_matrix_UB_12      0.0549918000
_diffrn_orient_matrix_UB_13      0.0170702000
_diffrn_orient_matrix_UB_21      0.0988086000
_diffrn_orient_matrix_UB_22      0.0167965000
_diffrn_orient_matrix_UB_23      0.0666556000
_diffrn_orient_matrix_UB_31      0.1110746000
_diffrn_orient_matrix_UB_32      0.0650497000
_diffrn_orient_matrix_UB_33      -0.0315714000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13805
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.287
_diffrn_reflns_theta_min         4.344
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5124
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0682P)^2^+0.8994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3066
_reflns_number_total             5124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03311e2.cif
_cod_data_source_block           4-fbcn
_cod_depositor_comments
'Adding full bibliography for 7128644--7128650.cif.'
_cod_database_code               7128645
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H10(0.058) H5(0.056) H6(0.062) H9(0.066) H11(0.067) H7(0.067)
 H12(0.066) H8(0.071) H1(0.068) H4(0.071) H2(0.081) H3(0.084)
 Fixed X: H10(0.383803) H5(0.331533) H6(0.236444) H9(0.261189) H11(0.793711)
 H7(0.154686) H12(0.333666) H8(0.165094) H1(0.801679) H4(0.70269) H2(0.984478)
 H3(0.940022)
 Fixed Y: H10(0.310852) H5(0.425301) H6(0.545635) H9(0.426618) H11(0.135787)
 H7(0.609174) H12(0.025032) H8(0.549565) H1(0.108565) H4(0.239997) H2(0.082796)
 H3(0.150675)
 Fixed Z: H10(0.421889) H5(0.625463) H6(0.570303) H9(0.367367) H11(0.317434)
 H7(0.47633) H12(0.377944) H8(0.374952) H1(0.539472) H4(0.73155) H2(0.631746)
 H3(0.726993)
;
_shelx_res_checksum              6526
_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 1.508
_oxdiff_exptl_absorpt_empirical_full_min 0.745