Development of a new type of multi-functional mechanochromic luminescence material by infusing a phenyl rotator into the structure of 3,4-diphenylmaleic anhydride
Wang, Zexin; Chen, Liwei; Lin, Xiang; Liu, Wei; Han, Jun; Chen, Nannan; Jiang, Hong; Sun, Shitao; Li, Zhenli; Hao, Jinle; Lin, Bin; Li, Renfu; Chen, Xueyuan; Zhai, Xin; Xie, Lijun; New Journal of Chemistry 46 (2022) 6765–6774; doi:10.1039/D2NJ00033D

data_7061394
_publ_section_title
;
 Development of a new type of multi-functional mechanochromic luminescence
 material by infusing a phenyl rotator into the structure of
 3,4-diphenylmaleic anhydride
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6765
_journal_page_last               6774
_journal_paper_doi               10.1039/D2NJ00033D
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C29 H27 N O5 S, C3 H6 O'
_chemical_formula_sum            'C32 H33 N O6 S'
_chemical_formula_weight         559.65
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-11-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_audit_update_record
;
2021-11-05 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.505(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.478(3)
_cell_length_b                   21.218(4)
_cell_length_c                   10.7645(18)
_cell_measurement_reflns_used    1264
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.52
_cell_volume                     2844.0(10)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.3675
_diffrn_reflns_av_unetI/netI     0.1960
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            51550
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.262
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.3315
_exptl_absorpt_correction_T_min  0.2660
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1351 before and 0.1069 after correction.
The Ratio of minimum to maximum transmission is 0.8024.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6276
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.2198
_refine_ls_R_factor_gt           0.0898
_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^)+(0.0487P)^2^+1.3646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.2025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2789
_reflns_number_total             6276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00033d2.cif
_cod_data_source_block           x1
_cod_depositor_comments
'Adding full bibliography for 7061392--7061394.cif.'
_cod_database_code               7061394
_shelx_shelxl_version_number     2018/3
_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 planarity
 C2, C4, C21, C12, C23, C14, C11, C5
 with sigma of 0.1
3.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C1B(H1BA,H1BB), C22(H22A,H22B), C1E(H1EA,H1EB)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C4(H4), C14(H14), C23(H23), C21(H21), C9(H9), C8(H8), C15(H15),
 C17(H17), C18(H18), C1A(H1A), C1C(H1C), C1D(H1DA)
3.c Fitted hexagon refined as free rotating group:
 C4(C2,C14,C23,C12,C21)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C1(H1B,H1D,H1E), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C)
;
_shelx_res_checksum              72956
_olex2_submission_special_instructions 'No special instructions were received'