An AIE material with time-dependent luminescence conversion obtained by 2D coordination polymer modification via covalent post-synthetic modification
He, Liancheng; Wang, Rui-dong; Wang, Shuyu; Zhu, Rong-Rong; Li, Zhihao; Wu, Yuan-yuan; Ma, Jie; Du, Lin; Zhao, Qi-Hua; Dalton Transactions  (2021) –; doi:10.1039/D1DT03044B

data_7708773
_publ_section_title
;
 An AIE material with time-dependent luminescence conversion obtained by
 2D coordination polymer modification via covalent post-synthetic
 modification
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03044B
_journal_year                    2021
_chemical_formula_moiety         'C28 H24 N4 O10 Zn2, H2 O'
_chemical_formula_sum            'C28 H26 N4 O11 Zn2'
_chemical_formula_weight         725.27
_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             2021-04-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2021-06-15 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.085(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9486(9)
_cell_length_b                   12.9217(15)
_cell_length_c                   13.9630(17)
_cell_measurement_reflns_used    3509
_cell_measurement_temperature    293(2)
_cell_volume                     1434.1(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13943
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.467
_diffrn_reflns_theta_min         2.147
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6320
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_F_000             740
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0802P)^2^+2.4808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1599
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2162
_reflns_number_total             2885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03044b2.cif
_cod_data_source_block           h111628_0m
_cod_database_code               7708773
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O6(0.5) H6a(0.5) H6b(0.5)
3.a Riding coordinates:
 O5(H5a,H5b), N2(H2a,H2b)
3.b Free rotating group:
 O6(H6a,H6b)
3.c Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b)
3.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C3(H3), C11(H11), C14(H14), C5(H5)
;
_shelx_res_checksum              49573
_olex2_submission_special_instructions 'No special instructions were received'