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_1576105
_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         'C47 H33 Cu F6 N2 O P2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C47.5 H34 Cl Cu F6 N2 O P2'
_chemical_formula_weight         923.70
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 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                103.151(3)
_cell_angle_beta                 90.526(4)
_cell_angle_gamma                90.257(3)
_cell_formula_units_Z            4
_cell_length_a                   10.6436(3)
_cell_length_b                   19.9659(7)
_cell_length_c                   20.2453(6)
_cell_measurement_reflns_used    21717
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.9390
_cell_measurement_theta_min      3.5580
_cell_volume                     4189.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (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 0.989
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53078
_diffrn_reflns_point_group_measured_fraction_full 0.866
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         81.022
_diffrn_reflns_theta_min         2.806
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.616
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024).
Analytical numeric absorption correction using 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            colorless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       plank
_exptl_crystal_F_000             1884
_exptl_crystal_recrystallization_method dichloromethane
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.244(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2180
_refine_ls_number_reflns         53078
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0381
_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^)+(0.1004P)^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         0.1234
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_full    0.742
_reflns_Friedel_fraction_max     0.663
_reflns_number_gt                51121
_reflns_number_total             53078
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05673j12.cif
_cod_data_source_block           rjk1689d
_cod_depositor_comments
'Adding full bibliography for 1576102--1576110.cif.'
_cod_original_formula_sum        'C47.50 H34 Cl Cu F6 N2 O P2'
_cod_database_code               1576105
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.799
_shelx_estimated_absorpt_t_max   0.909
_shelx_res_checksum              4334