Tailoring luminescent oxygen sensitivity <i>via</i> structural design and its application in pressure-induced emission enhancement.
Zhang, Hong-Jin; Chen, Zong-Ren; Chen, Wan-Tao; Ye, Jia-Wen; Chen, Ling; Chemical science 16 (2025) 18799–18805; doi:10.1039/d5sc05999b

data_1575736
_publ_section_title
;
 Tailoring luminescent oxygen sensitivity <i>via</i> structural design and
 its application in pressure-induced emission enhancement.
;
_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              18799
_journal_page_last               18805
_journal_paper_doi               10.1039/d5sc05999b
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C52 H42 Cu2 I2 N2 P2'
_chemical_formula_sum            'C52 H42 Cu2 I2 N2 P2'
_chemical_formula_weight         1137.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-16
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_audit_update_record
;
2025-07-16 deposited with the CCDC.	2025-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                108.854(2)
_cell_angle_beta                 99.3250(10)
_cell_angle_gamma                101.3780(10)
_cell_formula_units_Z            1
_cell_length_a                   9.37790(10)
_cell_length_b                   12.0370(2)
_cell_length_c                   12.1052(2)
_cell_measurement_reflns_used    9435
_cell_measurement_temperature    293.8(2)
_cell_measurement_theta_max      77.6800
_cell_measurement_theta_min      3.9640
_cell_volume                     1229.61(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.8(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    -62.00 -29.00   0.50    1.00    --  -50.28  58.00 -97.00   66
  2  \w    -21.00  20.00   0.50    1.00    --  -50.28  58.00 -97.00   82
  3  \w   -118.00 -58.00   0.50    1.00    --  -50.28 -58.00 121.00  120
  4  \w    -21.00  32.00   0.50    1.00    --   50.28 -58.00 121.00  106
  5  \w   -160.00 -77.00   0.50    4.49    --  -90.00 -58.00 121.00  166
  6  \w    -48.00 -20.00   0.50    4.49    --  -90.00  58.00 -97.00   56
  7  \w     95.00 178.00   0.50    4.49    --  108.34  58.00 -97.00  166
  8  \w     37.00  67.00   0.50    4.49    --  108.34 -58.00 121.00   60
  9  \w    -84.00 -13.00   0.50    1.00    --  -50.28 125.00 150.00  142
 10  \w    -26.00  11.00   0.50    1.00    --  -50.28  19.00  90.00   74
 11  \w    -18.00  12.00   0.50    1.00    --  -50.28  19.00   0.00   60
 12  \w     57.00  82.00   0.50    1.00    --   50.28-125.00-180.00   50
 13  \w    -16.00  26.00   0.50    1.00    --   50.28 -19.00 120.00   84
 14  \w     63.00  92.00   0.50    1.00    --   50.28  58.00 -97.00   58
 15  \w    -66.00 -21.00   0.50    4.49    --  -90.00 125.00   0.00   90
 16  \w    -57.00 -29.00   0.50    4.49    --  -90.00  57.00  30.00   56
 17  \w    -63.00 -24.00   0.50    4.49    --  -90.00 125.00  30.00   78
 18  \w    -62.00 -19.00   0.50    4.49    --  -90.00  57.00  90.00   86
 19  \w    -65.00 -36.00   0.50    4.49    --  -90.00  57.00  60.00   58
 20  \w   -159.00-111.00   0.50    4.49    --  -90.00 -77.00-180.00   96
 21  \w     53.00  99.00   0.50    4.49    --  108.34 -99.00 -30.00   92
 22  \w     39.00  87.00   0.50    4.49    --  108.34 -99.00-120.00   96
 23  \w     46.00  80.00   0.50    4.49    --  108.34-125.00 120.00   68
 24  \w     62.00  88.00   0.50    4.49    --  108.34 -99.00  30.00   52
 25  \w     65.00 106.00   0.50    4.49    --  108.34-125.00-180.00   82
 26  \w     39.00  96.00   0.50    4.49    --  108.34 -99.00 -60.00  114
 27  \w     41.00  66.00   0.50    4.49    --  108.34 -57.00 -90.00   50
 28  \w     37.00  62.00   0.50    4.49    --  108.34 -57.00-150.00   50
 29  \w    105.00 173.00   0.50    4.49    --  108.34  19.00-180.00  136
 30  \w    118.00 174.00   0.50    4.49    --  108.34  19.00-150.00  112
 31  \w     49.00 103.00   0.50    4.49    --  108.34-125.00-150.00  108
 32  \w     38.00  66.00   0.50    4.49    --  108.34 -57.00 -60.00   56
 33  \w    146.00 175.00   0.50    4.49    --  108.34 125.00-150.00   58
 34  \w    112.00 150.00   0.50    4.49    --  108.34  57.00 -30.00   76
 35  \w    110.00 136.00   0.50    4.49    --  108.34 125.00-150.00   52
 36  \w     39.00 102.00   0.50    4.49    --  108.34 -99.00-150.00  126
 37  \w     51.00 112.00   0.50    4.49    --  108.34-125.00  60.00  122
 38  \w     87.00 112.00   0.50    4.49    --  108.34-125.00 -90.00   50
 39  \w     69.00 110.00   0.50    4.49    --  108.34-125.00 -60.00   82
 40  \w     84.00 111.00   0.50    4.49    --  108.34-125.00 120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0472102000
_diffrn_orient_matrix_UB_12      0.0523231000
_diffrn_orient_matrix_UB_13      -0.0931033000
_diffrn_orient_matrix_UB_21      0.1112117000
_diffrn_orient_matrix_UB_22      -0.0789423000
_diffrn_orient_matrix_UB_23      -0.0199664000
_diffrn_orient_matrix_UB_31      -0.1234936000
_diffrn_orient_matrix_UB_32      -0.1035786000
_diffrn_orient_matrix_UB_33      -0.1007793000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14288
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         3.978
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.2054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4054
_reflns_number_total             4349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05999b2.cif
_cod_data_source_block           exp_7007_auto
_cod_depositor_comments
'Adding full bibliography for 1575733--1575738.cif.'
_cod_original_cell_volume        1229.61(3)
_cod_database_code               1575736
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.385
_shelx_estimated_absorpt_t_min   0.385
_diffrn_oxdiff_digest_hkl
;
01fcf8c9d02bfcdead3ba1c7cdce2e7c83a6bb
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00B(H00B), C00C(H00C), C00E(H00E), C00F(H00F),
 C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U)
;
_shelx_res_checksum              64456
_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 1.501
_oxdiff_exptl_absorpt_empirical_full_min 0.856