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_7130625
_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         'C56 H48 Hg2 N4 O8, 2(C4 H8 O2)'
_chemical_formula_sum            'C64 H64 Hg2 N4 O12'
_chemical_formula_weight         1482.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 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                 90.374(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.1620(12)
_cell_length_b                   21.5993(15)
_cell_length_c                   8.1568(5)
_cell_measurement_reflns_used    4773
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.860
_cell_measurement_theta_min      2.497
_cell_volume                     3023.6(4)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11516
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         2.915
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.136
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0693 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.7874.
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    1.628
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_recrystallization_method
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3537
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+6.8016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0795
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2920
_reflns_number_total             3537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc03809a2.cif
_cod_data_source_block           hg-98
_cod_database_code               7130625
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.550
_shelx_estimated_absorpt_t_min   0.483
_exptl_crystal_mounting_method
'The title complex was mounted in a sealed capillary.'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-C18
 1.32 with sigma of 0.02
 O4-C19
 1.46 with sigma of 0.02
 C17-C18
 1.49 with sigma of 0.02
 C19-C1A
 1.5 with sigma of 0.02
 O5-C18
 1.22 with sigma of 0.02
 O4-C17
 2.35 with sigma of 0.04
 O5-C17
 2.4 with sigma of 0.04
 O4-C1A
 2.38 with sigma of 0.04
 O4-O5
 2.24 with sigma of 0.04
 C17-C18 \\sim C19-C1A
 with sigma of 0.02
3. Restrained planarity
 O4, O5, C17, C18, C19, C1A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O4 \\sim O5 \\sim C17 \\sim C18 \\sim C19 \\sim C1A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O4)
\\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O4, O5, C17, C18, C19, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H2C(0.5) H4A(0.5) H4B(0.5) H4C(0.5) O4(0.5)
 O5(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18(0.5) C19(0.5) H19A(0.5)
 H19B(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5)
7.a Riding coordinates:
 C4(H4A,H4B,H4C)
7.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
7.c Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C1A(H1AA,H1AB,H1AC)
7.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16)
7.e Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_shelx_res_checksum              93231
_shelx_hkl_checksum              5089
_olex2_submission_special_instructions 'No special instructions were received'