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_1572973
_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 H21 N O3'
_chemical_formula_sum            'C20 H21 N O3'
_chemical_formula_weight         323.38
_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     iterative
_audit_creation_date             2023-09-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-10-13 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                88.263(9)
_cell_angle_beta                 82.367(10)
_cell_angle_gamma                85.479(11)
_cell_formula_units_Z            2
_cell_length_a                   9.2173(14)
_cell_length_b                   9.4972(11)
_cell_length_c                   9.5809(10)
_cell_measurement_reflns_used    4939
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.75
_cell_measurement_theta_min      6.27
_cell_volume                     828.51(18)
_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
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      '1549 frames, detector distance = 60 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5757
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.331
_diffrn_reflns_theta_min         6.278
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0746P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2305
_reflns_number_total             2933
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01343c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1572973--1572976.cif.'
_cod_database_code               1572973
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C00K(H00B,H00C), C00L(H00D,H00F)
1.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00A(H00A), C00E(H00E), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J)
1.c Idealised Me refined as rotating group:
 C00M(H00K,H00L,H00M), C00N(H00N,H00O,H00P), C00O(H00Q,H00R,H00S)
;
_shelx_res_checksum              17375
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '60.0 mm'
_stoe_detector_pixelsize_x       '0.172 mm'
_stoe_detector_pixelsize_y       '0.172 mm'
_stoe_detector_size_x            '8.4 cm'
_stoe_detector_size_y            '10.6 cm'
_stoe_evaluation_integration_a   5.5
_stoe_evaluation_integration_b   0.0
_stoe_evaluation_integration_ems 0.010
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max 4
_stoe_evaluation_lana_bos_l_odd_max 1
_stoe_evaluation_lana_completeness 94.2
_stoe_evaluation_lana_dxs_max_order 3
_stoe_evaluation_lana_dys_max_order 3
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 138.7
_stoe_evaluation_lana_max_2theta_desired 138.7
_stoe_evaluation_lana_mean_redundancy 2.0
_stoe_evaluation_lana_number_refls_after_or 5757
_stoe_evaluation_lana_number_refls_outliers 525
_stoe_evaluation_lana_number_refls_total 6282
_stoe_evaluation_lana_number_refls_unique 2933
_stoe_evaluation_lana_number_refls_written 5757
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group -1
_stoe_evaluation_lana_table
;
2Theta          18.8   33.0   47.2   61.4   75.6   89.8  104.0  118.2  132.4
<Resolution>    4.37   2.64   1.90   1.50   1.25   1.09   0.98   0.90   0.85
N(total)          59    209    354    414   1247   1208   1205   1016    570
<Redundancy>     1.5    1.8    1.7    1.4    2.6    2.2    2.1    1.9    1.6
Complet. [%%]    97.4   98.2   96.2   95.0   98.3   99.2   98.9   95.1   75.6
<I/sigma>      123.0   65.3   39.5   19.6   13.2   12.5    9.7    7.1    7.0
R(int)         0.014  0.014  0.025  0.044  0.025  0.026  0.036  0.051  0.073
;
_stoe_measurement_identifier     3
_stoe_measurement_max_exposure_per_frame '0.5 s'
_stoe_measurement_mean_exposure_per_frame '0.4 s'
_stoe_measurement_min_exposure_per_frame '0.3 s'
_stoe_measurement_total_exposure_time '11 min'
_stoe_measurement_total_frame_number 1549
_stoe_measurement_total_run_number 27
_stoe_measurement_tube_power     '30.0 W'