Fine-tuning the molecular conformation and packing structures of coumarin-based luminogens to achieve distinct piezochromic properties upon mechanical grinding and under hydrostatic pressures.
Fu, Shijie; Jia, Hao; Meng, Xinmiao; Wang, Chengyuan; Li, Qian; Li, Lei; Yang, Jiaxiang; Niu, Helin; Materials horizons 12 (2025) 293–302; doi:10.1039/d4mh01343c

data_1572974
_publ_section_title
;
 Fine-tuning the molecular conformation and packing structures of
 coumarin-based luminogens to achieve distinct piezochromic properties
 upon mechanical grinding and under hydrostatic pressures.
;
_journal_issue                   1
_journal_name_full               'Materials horizons'
_journal_page_first              293
_journal_page_last               302
_journal_paper_doi               10.1039/d4mh01343c
_journal_volume                  12
_journal_year                    2025
_chemical_formula_moiety         'C20 H18 N2 O2'
_chemical_formula_sum            'C20 H18 N2 O2'
_chemical_formula_weight         318.36
_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             2024-10-13
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-10-22 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                79.488(7)
_cell_angle_beta                 81.308(7)
_cell_angle_gamma                64.528(7)
_cell_formula_units_Z            2
_cell_length_a                   6.6330(6)
_cell_length_b                   7.5002(7)
_cell_length_c                   17.4918(16)
_cell_measurement_reflns_used    5269
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      68.36
_cell_measurement_theta_min      5.16
_cell_volume                     769.83(13)
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)'
_computing_data_reduction
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2488
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        63.996
_diffrn_reflns_theta_max         63.996
_diffrn_reflns_theta_min         5.161
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0998P)^2^+2.7580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2840
_refine_ls_wR_factor_ref         0.2880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2056
_reflns_number_total             2488
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01343c2.cif
_cod_data_source_block           7_tw
_cod_depositor_comments
'Adding full bibliography for 1572973--1572976.cif.'
_cod_database_code               1572974
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.851(7)
 0.149(7)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C00F(H00D,H00E), C00M(H00F,H00M)
3.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00N(H00N)
3.c Idealised Me refined as rotating group:
 C006(H00A,H00B,H00C), C00O(H00O,H00P,H00Q)
;
_shelx_res_checksum              69578
_olex2_submission_special_instructions 'No special instructions were received'