Mechanoluminescence from amorphous solids of heteroleptic copper complexes and common luminophores induced by non-destructive mechanical stimuli and fabrication of flexible mechanoluminescent films.
Karimata, Ayumu; Ilatovskii, Daniil; Fayzullin, Robert R.; Komoto, Shinya; Bruhacs, Andrew; Khaskin, Eugene; Khusnutdinova, Julia R.; Chemical science 16 (2025) 22376–22386; doi:10.1039/d5sc05673j

data_1576109
_publ_section_title
;
 Mechanoluminescence from amorphous solids of heteroleptic copper
 complexes and common luminophores induced by non-destructive mechanical
 stimuli and fabrication of flexible mechanoluminescent films.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              22376
_journal_page_last               22386
_journal_paper_doi               10.1039/d5sc05673j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C50 H40 Cu N2 O P2, C F3 O3 S, 2(C H Cl3)'
_chemical_formula_sum            'C53 H42 Cl6 Cu F3 N2 O4 P2 S'
_chemical_formula_weight         1198.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-05-06 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.1745(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.49247(16)
_cell_length_b                   14.4077(2)
_cell_length_c                   32.1564(5)
_cell_measurement_reflns_used    57581
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.5060
_cell_measurement_theta_min      2.8380
_cell_volume                     5316.29(13)
_computing_cell_refinement       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            146422
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.032
_diffrn_reflns_theta_min         2.371
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       plank
_exptl_crystal_F_000             2440
_exptl_crystal_recrystallization_method chloroform/hexane
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.997
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         18516
_refine_ls_number_restraints     418
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+7.4811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15335
_reflns_number_total             18516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05673j12.cif
_cod_data_source_block           rjk1723
_cod_depositor_comments
'Adding full bibliography for 1576102--1576110.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576109
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.893
_shelx_estimated_absorpt_t_max   0.953
_shelx_res_checksum              20616