Dynamic covalent bond and metal coordination bond-cross-linked silicone elastomers with excellent mechanical and aggregation-induced emission properties
Wang, Ning; Feng, Hui-Wei; Hao, Xinhui; Cao, Yang; Xu, Xing-Dong; Feng, Shengyu; Polymer Chemistry 14 (2023) 1396–1403; doi:10.1039/D3PY00140G

data_1568545
_publ_section_title
;
 Dynamic covalent bond and metal coordination bond-cross-linked silicone
 elastomers with excellent mechanical and aggregation-induced emission
 properties
;
_journal_issue                   12
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1396
_journal_page_last               1403
_journal_paper_doi               10.1039/D3PY00140G
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C54 H36 O8'
_chemical_formula_sum            'C54 H36 O8'
_chemical_formula_weight         812.83
_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   geom
_audit_creation_date             2022-04-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-07-25 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.412(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6319(7)
_cell_length_b                   26.669(2)
_cell_length_c                   18.8824(15)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      66.72
_cell_measurement_theta_min      2.87
_cell_volume                     4836.0(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47331
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        66.823
_diffrn_reflns_theta_max         66.823
_diffrn_reflns_theta_min         2.873
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4812
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1459 before and 0.0693 after correction.
The Ratio of minimum to maximum transmission is 0.6392.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0974
_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^)+(0.1292P)^2^+17.0991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2934
_refine_ls_wR_factor_ref         0.3085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6169
_reflns_number_total             8291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3py00140g2.cif
_cod_data_source_block           cu_220409b_0m_a
_cod_depositor_comments
'Adding full bibliography for 1568545--1568546.cif.'
_cod_original_cell_volume        4835.9(6)
_cod_database_code               1568545
_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 O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6A), C7(H7A), C9(H9), C11(H11), C13(H13), C14(H14),
 C15(H15), C17(H17), C19(H19), C21(H21), C22(H22), C27(H27), C28(H28), C34(H34),
  C35(H35), C36(H36), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44),
 C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53),
  C54(H54)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O6(H6), O7(H7)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              65701
_shelx_fab_checksum              80119
_olex2_submission_special_instructions 'No special instructions were received'