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_1576107
_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_absolute_configuration ad
_chemical_formula_moiety         'C50 H40 Cu N2 O P2, F6 P, C2 H3 N'
_chemical_formula_sum            'C52 H43 Cu F6 N3 O P3'
_chemical_formula_weight         996.34
_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                105.7026(9)
_cell_angle_beta                 95.5373(9)
_cell_angle_gamma                105.4630(10)
_cell_formula_units_Z            2
_cell_length_a                   10.90096(12)
_cell_length_b                   12.11864(13)
_cell_length_c                   18.7704(2)
_cell_measurement_reflns_used    32486
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.2770
_cell_measurement_theta_min      3.9890
_cell_volume                     2262.38(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.141a (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 0.991
_diffrn_measured_fraction_theta_max 0.966
_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_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31756
_diffrn_reflns_point_group_measured_fraction_full 0.702
_diffrn_reflns_point_group_measured_fraction_max 0.666
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.516
_diffrn_reflns_theta_min         3.979
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.141a (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    1.463
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_recrystallization_method acetonitrile/methanol
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.224
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.30(2)
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2015)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1197
_refine_ls_number_reflns         13080
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0617
_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^)+(0.1560P)^2^+0.5784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1702
_reflns_Friedel_coverage         0.379
_reflns_Friedel_fraction_full    0.413
_reflns_Friedel_fraction_max     0.366
_reflns_number_gt                13026
_reflns_number_total             13080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05673j12.cif
_cod_data_source_block           rjk1609
_cod_depositor_comments
'Adding full bibliography for 1576102--1576110.cif.'
_cod_database_code               1576107
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.471
_shelx_estimated_absorpt_t_max   0.631
_shelx_res_checksum              41770