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_1575734
_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 Br2 Cu2 N2 P2'
_chemical_formula_sum            'C52 H42 Br2 Cu2 N2 P2'
_chemical_formula_weight         1043.71
_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             2024-11-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-16 deposited with the CCDC.	2025-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                108.230(3)
_cell_angle_beta                 100.230(3)
_cell_angle_gamma                100.811(3)
_cell_formula_units_Z            1
_cell_length_a                   9.2949(3)
_cell_length_b                   11.8875(5)
_cell_length_c                   11.9565(4)
_cell_measurement_reflns_used    8857
_cell_measurement_temperature    296.93(10)
_cell_measurement_theta_max      76.2390
_cell_measurement_theta_min      4.0220
_cell_volume                     1192.35(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.93(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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    -59.00 -31.00   0.50    0.43    --  -50.48  69.00 155.00   56
  2  \w    -22.00  16.00   0.50    0.43    --  -50.48  69.00 155.00   76
  3  \w   -119.00 -44.00   0.50    0.43    --  -50.48 -69.00  23.00  150
  4  \w     67.00  93.00   0.50    0.43    --   50.48  69.00 155.00   52
  5  \w    -77.00 -46.00   0.50    1.72    --  -90.00  69.00 155.00   62
  6  \w   -156.00 -73.00   0.50    1.72    --  -90.00 -69.00  23.00  166
  7  \w    102.00 177.00   0.50    1.72    --  108.14  69.00 155.00  150
  8  \w     57.00  84.00   0.50    1.72    --  108.14 -69.00  23.00   54
  9  \w    -25.00  23.00   0.50    0.43    --  -50.48  19.00 150.00   96
 10  \w    -11.00  19.00   0.50    0.43    --  -50.48  19.00 -90.00   60
 11  \w    -85.00 -46.00   0.50    0.43    --  -50.48 125.00 -90.00   78
 12  \w    -42.00 -15.00   0.50    0.43    --  -50.48 125.00 -90.00   54
 13  \w     -8.00  37.00   0.50    0.43    --   50.48 -69.00  23.00   90
 14  \w     34.00  70.00   0.50    0.43    --   50.48-125.00 150.00   72
 15  \w   -102.00 -74.00   0.50    1.72    --  -90.00  77.00 -30.00   56
 16  \w   -156.00 -77.00   0.50    1.72    --  -90.00 -57.00 150.00  158
 17  \w    -54.00 -22.00   0.50    1.72    --  -90.00  77.00 -30.00   64
 18  \w   -120.00 -85.00   0.50    1.72    --  -90.00 -19.00 -60.00   70
 19  \w   -162.00-137.00   0.50    1.72    --  -90.00 -19.00 -60.00   50
 20  \w   -158.00-132.00   0.50    1.72    --  -90.00 -99.00 120.00   52
 21  \w    -70.00 -21.00   0.50    1.72    --  -90.00 125.00 -90.00   98
 22  \w   -125.00 -89.00   0.50    1.72    --  -90.00 -99.00 120.00   72
 23  \w   -159.00 -83.00   0.50    1.72    --  -90.00 -38.00-120.00  152
 24  \w     46.00  73.00   0.50    1.72    --  108.14-106.00  53.76   54
 25  \w     79.00 111.00   0.50    1.72    --  108.14-125.00  30.00   64
 26  \w     63.00 102.00   0.50    1.72    --  108.14 -99.00-180.00   78
 27  \w     43.00 104.00   0.50    1.72    --  108.14-125.00 -30.00  122
 28  \w     37.00  64.00   0.50    1.72    --  108.14 -57.00 120.00   54
 29  \w     46.00  71.00   0.50    1.72    --  108.14 -99.00   0.00   50
 30  \w    101.00 175.00   0.50    1.72    --  108.14  38.00  60.00  148
 31  \w    106.00 131.00   0.50    1.72    --  108.14  19.00  60.00   50
 32  \w     82.00 108.00   0.50    1.72    --  108.14-125.00-120.00   52
 33  \w     41.00 104.00   0.50    1.72    --  108.14 -99.00-120.00  126
 34  \w     79.00 104.00   0.50    1.72    --  108.14 -99.00 -60.00   50
 35  \w     36.00  80.00   0.50    1.72    --  108.14-125.00-120.00   88
 36  \w     36.00  61.00   0.50    1.72    --  108.14 -57.00  60.00   50
 37  \w     43.00 112.00   0.50    1.72    --  108.14-125.00 150.00  138
 38  \w     80.00 107.00   0.50    1.72    --  108.14-106.00  53.76   54
 39  \w     80.00 106.00   0.50    1.72    --  108.14-125.00 120.00   52
 40  \w     37.00  62.00   0.50    1.72    --  108.14 -57.00 150.00   50
 41  \w     36.00  61.00   0.50    1.72    --  108.14 -57.00-180.00   50
;
_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      0.0209594000
_diffrn_orient_matrix_UB_12      0.1325264000
_diffrn_orient_matrix_UB_13      0.0025647000
_diffrn_orient_matrix_UB_21      0.1381783000
_diffrn_orient_matrix_UB_22      0.0434559000
_diffrn_orient_matrix_UB_23      0.1100516000
_diffrn_orient_matrix_UB_31      0.1043629000
_diffrn_orient_matrix_UB_32      -0.0227199000
_diffrn_orient_matrix_UB_33      -0.0868679000
_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  0.0307
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13492
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.591
_diffrn_reflns_theta_max         66.591
_diffrn_reflns_theta_min         4.024
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
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    1.454
_exptl_crystal_description       plate
_exptl_crystal_F_000             526
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0584P)^2^+0.5952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3806
_reflns_number_total             4205
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05999b2.cif
_cod_data_source_block           exp_5432_auto
_cod_depositor_comments
'Adding full bibliography for 1575733--1575738.cif.'
_cod_database_code               1575734
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N P Cu Br '
_reflns_odcompleteness_completeness 99.74
_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:
 C008(H008), C009(H009), C00B(H00B), C00D(H00D), 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              83523
_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 1.739
_oxdiff_exptl_absorpt_empirical_full_min 0.710