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_1576108
_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, B F4, C2 H3 N'
_chemical_formula_sum            'C52 H43 B Cu F4 N3 O P2'
_chemical_formula_weight         938.18
_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                 98.4107(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7843(2)
_cell_length_b                   14.4377(3)
_cell_length_c                   28.9230(7)
_cell_measurement_reflns_used    30131
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.1180
_cell_measurement_theta_min      2.8810
_cell_volume                     4454.89(17)
_computing_cell_refinement       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.904
_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  0.0396
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            79932
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.920
_diffrn_reflns_theta_min         2.822
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.105a (Rigaku Oxford Diffraction, 2025).
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    1.399
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_recrystallization_method acetonitrile
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         11655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+2.3297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10274
_reflns_number_total             11655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05673j12.cif
_cod_data_source_block           rjk1871
_cod_depositor_comments
'Adding full bibliography for 1576102--1576110.cif.'
_cod_original_cell_volume        4454.88(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576108
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.880
_shelx_estimated_absorpt_t_max   0.926
_shelx_res_checksum              14160