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_1574815
_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         '0.089(C27 H24 N2 O3)'
_chemical_formula_sum            'C27 H24 N2 O3'
_chemical_formula_weight         424.48
_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             2024-04-29
_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                85.698(5)
_cell_angle_beta                 85.659(5)
_cell_angle_gamma                63.308(4)
_cell_formula_units_Z            4
_cell_length_a                   11.4592(12)
_cell_length_b                   11.5200(13)
_cell_length_c                   19.198(2)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.39
_cell_measurement_theta_min      2.84
_cell_volume                     2255.4(4)
_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      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0826
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71105
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_min         2.847
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       needle
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         10391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0830
_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^)+(0.0705P)^2^+3.5153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2335
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6367
_reflns_number_total             10428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02457a5.cif
_cod_data_source_block           jiayangji-1
_cod_depositor_comments
'Adding full bibliography for 1574813--1574817.cif.'
_cod_original_cell_volume        2255.4(5)
_cod_database_code               1574815
_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:
 C39(H39A,H39B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C26(H26), C25(H25), C53(H53), C43(H43), C22(H22), C28(H28),
 C42(H42), C23(H23), C16(H16), C45(H45), C6(H6), C46(H46), C30(H30), C49(H49),
 C15(H15), C9(H9), C5(H5), C34(H34), C14(H14), C52(H52), C50(H50), C36(H36),
 C35(H35), C11(H11), C10(H10)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C18(H18A,H18B,H18C), C54(H54A,H54B,H54C), C47(H47A,H47B,
 H47C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C)
;
_shelx_res_checksum              68268
_olex2_submission_special_instructions 'No special instructions were received'