A “simple” donor–acceptor AIEgen with multi-stimuli responsive behavior
Zhang, Jing; Li, Aisen; Zou, Hang; Peng, Junhui; Guo, Jiali; Wu, Wenjie; Zhang, Haoke; Zhang, Jun; Gu, Xinggui; Xu, Weiqing; Xu, Shuping; Liu, Sheng Hua; Qin, Anjun; Lam, Jacky W. Y.; Tang, Ben Zhong; Materials Horizons 7 (2020) 135–142; doi:10.1039/C9MH01041F

data_1552151
_publ_section_title
;
 A &#x201C;simple&#x201D; donor--acceptor AIEgen with multi-stimuli
 responsive behavior
;
_journal_issue                   1
_journal_name_full               'Materials Horizons'
_journal_page_first              135
_journal_page_last               142
_journal_paper_doi               10.1039/C9MH01041F
_journal_volume                  7
_journal_year                    2020
_chemical_formula_moiety         'C48 H45 B N2'
_chemical_formula_sum            'C48 H45 B N2'
_chemical_formula_weight         660.67
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-12-11
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-11 deposited with the CCDC.    2019-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.761(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5979(2)
_cell_length_b                   32.4387(6)
_cell_length_c                   16.8075(4)
_cell_measurement_reflns_used    5985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.4120
_cell_measurement_theta_min      5.0130
_cell_volume                     3730.78(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21716
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.850
_diffrn_reflns_theta_min         3.995
_exptl_absorpt_coefficient_mu    0.507
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0592
_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^)+(0.0677P)^2^+2.0060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5819
_reflns_number_total             7393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9mh01041f2.cif
_cod_data_source_block           zjing25cult
_cod_depositor_comments
;Adding full bibliography for 1552151.cif.

 Adding full bibliography for 1552151.cif.
;
_cod_original_cell_volume        3730.77(16)
_cod_database_code               1552151
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 C48(H48A,H48B,H48C), C37(H37A,H37B,H37C)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C30(H30), C29(H29), C27(H27),
  C26(H26), C42(H42), C44(H44), C35(H35), C33(H33), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C)
;
_shelx_res_checksum              52247
_shelx_hkl_checksum              55650
_olex2_submission_special_instructions 'No special instructions were received'