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_7251436
_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, C3 H6 O'
_chemical_formula_sum            'C39 H39 Cl Cu N3 O5 P2'
_chemical_formula_weight         790.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-05-24
_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                 105.845(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.8314(18)
_cell_length_b                   17.0911(16)
_cell_length_c                   22.858(3)
_cell_measurement_reflns_used    4738
_cell_measurement_temperature    270.5(3)
_cell_measurement_theta_max      30.7780
_cell_measurement_theta_min      2.0500
_cell_volume                     7828.9(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_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  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      270.5(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -40.00 -15.00   0.50    0.70    --   -5.46 103.00  70.00   50
  2  \w     -8.00  78.00   0.50    0.70    --    4.44  37.00-180.00  172
  3  \w    -16.00  10.00   0.50    0.70    --    4.44 -99.00-120.00   52
  4  \w    -17.00  27.00   0.50    0.70    --   -5.46 -99.00-180.00   88
  5  \w    -18.00  27.00   0.50    0.70    --   -5.46 -99.00 -90.00   90
  6  \w     -9.00  17.00   0.50    0.70    --   -5.46 -99.00  60.00   52
  7  \w    -17.00  37.00   0.50    0.70    --    4.44 -99.00  90.00  108
  8  \w     -9.00  16.00   0.50    0.70    --   -5.46 -99.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0103639000
_diffrn_orient_matrix_UB_12      0.0374157000
_diffrn_orient_matrix_UB_13      0.0073710000
_diffrn_orient_matrix_UB_21      -0.0005370000
_diffrn_orient_matrix_UB_22      0.0137235000
_diffrn_orient_matrix_UB_23      -0.0293836000
_diffrn_orient_matrix_UB_31      -0.0338421000
_diffrn_orient_matrix_UB_32      -0.0116532000
_diffrn_orient_matrix_UB_33      -0.0110131000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1747
_diffrn_reflns_av_unetI/netI     0.1322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40189
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.032
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8008
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1980
_refine_ls_R_factor_gt           0.0769
_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^)+(0.1180P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3311
_reflns_number_total             8008
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01142f2.cif
_cod_data_source_block           1-g
_cod_depositor_comments
'Adding full bibliography for 7251435--7251436.cif.'
_cod_original_cell_volume        7828.9(14)
_cod_database_code               7251436
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim
Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O1) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B)
3.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C10(H10), C28(H28), C9(H9), C7(H7), C30(H30), C24(H24), C8(H8),
 C4(H4), C34(H34), C1(H1), C12(H12), C3(H3A), C25(H25), C32(H32), C16(H16),
 C20(H20), C31(H31), C33(H33), C27(H27), C22(H22), C18(H18), C19(H19), C2(H2),
 C26(H26), C13(H13), C14(H14), C15(H15), C21(H21)
3.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C37(H37A,H37B,H37C)
;
_shelx_res_checksum              52241
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.236
_oxdiff_exptl_absorpt_empirical_full_min 0.853