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_7061392
_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_date             2021-11-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-05 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                92.405(4)
_cell_formula_units_Z            4
_cell_length_a                   13.4521(16)
_cell_length_b                   14.1057(17)
_cell_length_c                   14.1605(17)
_cell_measurement_reflns_used    1658
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      18.57
_cell_measurement_theta_min      2.50
_cell_volume                     2684.6(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      299.03
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_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  0.2392
_diffrn_reflns_av_unetI/netI     0.2818
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36815
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         2.891
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1217 before and 0.0915 after correction.
The Ratio of minimum to maximum transmission is 0.7418.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         12259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.3417
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0481P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.2424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3192
_reflns_number_total             12259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00033d2.cif
_cod_data_source_block           mo_x11y_0ma
_cod_depositor_comments
;
Adding full bibliography for 7061392--7061394.cif.

2024-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H58 N2 O8 S2'
_cod_original_formula_weight         999.20
_cod_original_formula_moiety         '2(C30 H29 N O4 S)'
_cod_original_formula_units_Z            2
_cod_database_code               7061392
_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.a Secondary CH2 refined with riding coordinates:
 C019(H01Y,H), C01H(H01B,H01D), C01K(H0AA,HA), C01R(H4AA,HD), C01S(H01L,H01M),
 C01U(H01N,H01Q), C01V(H01R,H01S), C01W(H6AA,HE), C01X(H7AA,HF), C01Y(H01T,H01U)
2.b Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00O(H00O), C00T(H00T), C00V(H00V), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C016(H016), C017(H017),
 C018(H018), C01A(H01A), C01C(H01C), C01D(H01Z), C01E(H01E), C01F(H01F),
 C01G(H01G), C01I(H01), C01J(H01J), C01L(H1AA), C01O(H01O), C01P(H01P),
 C01Q(H3AA), C01T(H5AA)
2.c Idealised Me refined as rotating group:
 C01M(H2AA,HB,HC), C01N(H01H,H01I,H01K), C01Z(H01V,H01W,H01X), C020(H02A,H02B,
 H02C)
;
_shelx_res_checksum              49131
_olex2_submission_special_instructions 'No special instructions were received'