Intramolecular tension-driven self-recovering mechanochromism in organic microcrystals.
Guo, Weihan; Zhao, Hua; Wang, Mingda; Si, Leilei; Yang, Kaixin; Xia, Guomin; Wang, Hongming; Chemical science 16 (2025) 13345–13351; doi:10.1039/d5sc02457a

data_1574817
_publ_section_title
;
 Intramolecular tension-driven self-recovering mechanochromism in organic
 microcrystals.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              13345
_journal_page_last               13351
_journal_paper_doi               10.1039/d5sc02457a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C25 H20 N2 O'
_chemical_formula_sum            'C25 H20 N2 O'
_chemical_formula_weight         364.43
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-29 deposited with the CCDC.	2025-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                104.2940(10)
_cell_angle_beta                 104.552(2)
_cell_angle_gamma                97.3940(10)
_cell_formula_units_Z            4
_cell_length_a                   11.3580(2)
_cell_length_b                   12.5546(2)
_cell_length_c                   14.4385(3)
_cell_measurement_reflns_used    13915
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.2680
_cell_measurement_theta_min      1.7380
_cell_volume                     1890.77(6)
_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      100.00(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25405
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.414
_diffrn_reflns_theta_min         1.710
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93475
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       stick
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         8547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0498P)^2^+0.3349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6864
_reflns_number_total             8547
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02457a5.cif
_cod_data_source_block           hong-2
_cod_depositor_comments
;

2025-07-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 1574813--1574817.cif.
;
_cod_original_formula_moiety     '4(C25 H20 N2 O)'
_cod_original_formula_sum        'C100 H80 N8 O4'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     1457.72
_cod_database_code               1574817
_shelx_shelxl_version_number     2018/3
_exptl_absorpt_special_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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:
 C01F(H01A,H01E), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C4(H4), C12(H12), C00M(H00M), C6(H6), C8(H8), C3(H3), C00R(H00R),
 C00S(H00S), C14(H14), C00U(H00U), C00V(H00V), C15(H15), C010(H010), C21(H21),
 C9(H9), C013(H013), C014(H014), C2(H2), C016(H016), C20(H20), C018(H018),
 C1(H1), C11(H11), C01B(H01B), C01C(H01C), C01D(H01D), C10(H10), C01H(H01H),
 C01I(H01I)
2.c Idealised Me refined as rotating group:
 C01J(H01F,H01G,H01J), C25(H25A,H25B,H25C)
;
_shelx_res_checksum              16544
_olex2_submission_special_instructions 'No special instructions were received'