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_7128647
_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                 83.00
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1478(4)
_cell_length_b                   17.7447(10)
_cell_length_c                   20.4230(16)
_cell_measurement_reflns_used    4773
_cell_measurement_temperature    400
_cell_measurement_theta_max      85.784
_cell_measurement_theta_min      4.985
_cell_volume                     2571.1(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      400
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10115
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         85.784
_diffrn_reflns_theta_min         4.985
_exptl_absorpt_coefficient_mu    1.164
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         4773
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+3.0199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3340
_reflns_number_total             4773
_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               7128647
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.863
_shelx_estimated_absorpt_t_min   0.854
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H5(0.081) H10(0.083) H6(0.089) H7(0.098) H12(0.099) H1(0.102)
 H11(0.097) H9(0.096) H4(0.103) H8(0.102) H3(0.118) H2(0.118)
 Fixed X: H5(0.329622) H10(0.3848) H6(0.23468) H7(0.154686) H12(0.79716)
 H1(0.804964) H11(0.338962) H9(0.263722) H4(0.690055) H8(0.167608) H3(0.923625)
 H2(0.975745)
 Fixed Y: H5(0.072186) H10(0.19126) H6(-0.047134) H7(-0.107761) H12(0.364806)
 H1(0.390348) H11(0.474277) H9(0.075723) H4(0.254447) H8(-0.046665)
 H3(0.344478) H2(0.413709)
 Fixed Z: H5(1.123866) H10(0.922426) H6(1.068376) H7(0.975927) H12(0.814995)
 H1(1.038627) H11(0.882692) H9(0.867677) H4(1.228997) H8(0.875573) H3(1.222653)
 H2(1.127194)
;
_shelx_res_checksum              56114
_olex2_submission_special_instructions 'No special instructions were received'