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_7061393
_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         'C30 H29 N O4 S'
_chemical_formula_sum            'C30 H29 N O4 S'
_chemical_formula_weight         499.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-11-05 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                104.081(3)
_cell_angle_beta                 103.545(3)
_cell_angle_gamma                113.710(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9460(6)
_cell_length_b                   12.0390(7)
_cell_length_c                   13.2743(8)
_cell_measurement_temperature    299(2)
_cell_volume                     1309.20(15)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            41761
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         2.261
_exptl_absorpt_coefficient_mu    0.160
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             528
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          1.002
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.2004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3717
_reflns_number_total             5999
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00033d2.cif
_cod_data_source_block           mo_X11R_0m_a
_cod_depositor_comments
'Adding full bibliography for 7061392--7061394.cif.'
_cod_original_cell_volume        1309.20(14)
_cod_database_code               7061393
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              15036