Stimuli-responsive solid-state emission from o-carborane‒tetraphenylethene dyads induced by twisted intramolecular charge transfer in the crystalline state
Li, Junfeng; Yang, Chenglong; Peng, Xuelei; Chen, Ying; Qi, Qi; Luo, Xiaoyan; Lai, Wen-Yong; Huang, Wei; Journal of Materials Chemistry C 6 (2018) 19–; doi:10.1039/C7TC03780E

data_7236923
_publ_section_title
;
 Stimuli-responsive solid-state emission from
 o-carborane--tetraphenylethene dyads induced by twisted intramolecular
 charge transfer in the crystalline state
;
_journal_issue                   1
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              19
_journal_paper_doi               10.1039/C7TC03780E
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C42 H48 B20'
_chemical_formula_sum            'C42 H48 B20'
_chemical_formula_weight         769.00
_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_method           SHELXL-2014/7
_audit_update_record
;
2017-08-16 deposited with the CCDC.
2017-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.659(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.566(4)
_cell_length_b                   10.668(2)
_cell_length_c                   19.897(4)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.17
_cell_volume                     4498.6(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38745
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.387
_diffrn_reflns_theta_min         0.961
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         11175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.0932
_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^)+(0.0886P)^2^+2.9178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6553
_reflns_number_total             11287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc03780e2.cif
_cod_data_source_block           1_CCDC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236923
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              99252
_shelx_hkl_checksum              25772