Dramatic Emission Enhancement of Aggregation-Induced Emission Luminogens by Dynamic Metal Coordination Bonds and Anti-Heavy-Atom Effect
Cai, Xuting; Xiong, Zuping; Zhan, Jiale; Ping, Xinni; Zhu, Yuqing; Zuo, Jiaqi; Feng, Hui; Qian, Zhaosheng; Chemical Communications  (2022) –; doi:10.1039/D2CC03809A

data_7130623
_publ_section_title
;
 Dramatic Emission Enhancement of Aggregation-Induced Emission Luminogens
 by Dynamic Metal Coordination Bonds and Anti-Heavy-Atom Effect
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03809A
_journal_year                    2022
_chemical_formula_moiety         'C52 H42 Cd N4 O4, 2(H2 O), 2(C H4 O)'
_chemical_formula_sum            'C54 H54 Cd N4 O8'
_chemical_formula_weight         999.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-11
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-08-11 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.935(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8170(5)
_cell_length_b                   9.5192(5)
_cell_length_c                   26.5971(12)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.64
_cell_volume                     2467.3(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25598
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         2.638
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0933 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8700.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5647
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.9815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4506
_reflns_number_total             5647
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc03809a2.cif
_cod_data_source_block           cd-97
_cod_database_code               7130623
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.856
_shelx_estimated_absorpt_t_min   0.795
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O3-C28 = O3A-C28A = O3B-C28B
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O3 \\sim O3A \\sim C28 \\sim O3B \\sim C28A \\sim C28B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O3) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(O3B)
\\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C28B) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C28B, O3B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C28, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C28A, O3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 1*[Sof(O3)+Sof(H3A)+Sof(C28)+Sof(H28A)+Sof(H28B)+Sof(H28C)]+1*[Sof(O3A)+
 Sof(H3AA)+Sof(C28A)+Sof(H28D)+Sof(H28E)+Sof(H28F)]+1*[Sof(O3B)+Sof(H3B)+
 Sof(C28B)+Sof(H28G)+Sof(H28H)+Sof(H28I)]=1 with esd of 0.0001
 Sof(O3)=Sof(H3A)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(O3A)=Sof(H3AA)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=FVAR(2)
 Sof(O3B)=Sof(H3B)=Sof(C28B)=Sof(H28G)=Sof(H28H)=Sof(H28I)=FVAR(3)
6.a Riding coordinates:
 O4(H4A,H4B), O3(H3A), O3A(H3AA), C28(H28A,H28B,H28C), O3B(H3B), C28A(H28D,
 H28E,H28F), C28B(H28G,H28H,H28I)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C23(H23), C17(H17), C3(H3), C27(H27), C7(H7), C24(H24), C4(H4),
 C15(H15), C25(H25), C18(H18), C11(H11), C19(H19), C21(H21), C14(H14), C13(H13),
  C20(H20), C12(H12)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_shelx_res_checksum              14557
_shelx_hkl_checksum              81218
_olex2_submission_special_instructions 'No special instructions were received'