Tricolor reversible luminescence switching of a mechano-/vapo-chromic mononuclear Cu(i) complex
Mao, Zhen; Li, Hai-Jian; He, Xue; Liu, Sui-Jun; Wen, He-Rui; He, Li-Hua; Chen, Jing-Lin; CrystEngComm 28 (2026) 1877–1882; doi:10.1039/D5CE01142F

data_7251435
_publ_section_title
;
 Tricolor reversible luminescence switching of a mechano-/vapo-chromic
 mononuclear Cu(i) complex
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1877
_journal_page_last               1882
_journal_paper_doi               10.1039/D5CE01142F
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C36 H33 Cu N3 P2, Cl O4'
_chemical_formula_sum            'C36 H33 Cl Cu N3 O4 P2'
_chemical_formula_weight         732.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-06-25
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-11-03 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.073(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1077(8)
_cell_length_b                   19.8491(13)
_cell_length_c                   13.2457(9)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.524
_cell_measurement_theta_min      2.921
_cell_volume                     3426.9(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46942
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         3.092
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0702P)^2^+5.0427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4747
_reflns_number_total             7858
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01142f2.cif
_cod_data_source_block           1-c
_cod_depositor_comments
'Adding full bibliography for 7251435--7251436.cif.'
_cod_database_code               7251435
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C24(H24), C20(H20), C30(H30), C26(H26), C7(H7), C5(H5), C36(H36),
 C22(H22), C21(H21), C10(H10), C18(H18), C23(H23), C14(H14), C8(H8), C32(H32),
 C29(H29), C9(H9), C27(H27), C2(H2), C4(H4), C28(H28), C3(H3A), C35(H35),
 C34(H34), C17(H17), C33(H33), C15(H15), C16(H16)
;
_shelx_res_checksum              98878
_olex2_submission_special_instructions 'No special instructions were received'