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_7236922
_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         'C34 H34 B10'
_chemical_formula_sum            'C34 H34 B10'
_chemical_formula_weight         550.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5781(7)
_cell_length_b                   10.7829(8)
_cell_length_c                   30.413(2)
_cell_measurement_reflns_used    9537
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.35
_cell_measurement_theta_min      2.32
_cell_volume                     3141.0(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.950
_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  0.0327
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            35625
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.351
_diffrn_reflns_theta_min         2.004
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 4618 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         12302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0450
_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^)+(0.1000P)^2^+0.5711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1396
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.914
_reflns_number_gt                11214
_reflns_number_total             13167
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc03780e2.cif
_cod_data_source_block           1
_cod_original_cell_volume        3141.1(4)
_cod_database_code               7236922
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              91985
_shelx_hkl_checksum              60591