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_1575735
_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 Cl2 Cu2 N2 P2'
_chemical_formula_sum            'C52 H42 Cl2 Cu2 N2 P2'
_chemical_formula_weight         954.79
_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                107.136(2)
_cell_angle_beta                 100.7390(10)
_cell_angle_gamma                100.697(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2912(2)
_cell_length_b                   11.7601(2)
_cell_length_c                   11.7999(2)
_cell_measurement_reflns_used    11929
_cell_measurement_temperature    297.38(10)
_cell_measurement_theta_max      76.7190
_cell_measurement_theta_min      4.0490
_cell_volume                     1170.11(4)
_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      297.38(10)
_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    -92.00 -58.00   0.50    0.63    --  -50.51 144.00 -55.00   68
  2  \w   -115.00 -90.00   0.50    0.63    --  -50.51-144.00-108.00   50
  3  \w   -116.00 -74.00   0.50    0.63    --  -50.51-127.00  60.00   84
  4  \w    -52.00 -26.00   0.50    0.63    --  -50.51 144.00 -55.00   52
  5  \w    -51.00 -26.00   0.50    0.63    --  -50.51 127.00 135.00   50
  6  \w     58.00  95.00   0.50    0.63    --   50.51-127.00  60.00   74
  7  \w     57.00 100.00   0.50    0.63    --   50.51-144.00-108.00   86
  8  \w   -143.00-106.00   0.50    2.51    --  -90.00-144.00-108.00   74
  9  \w    -63.00 -18.00   0.50    2.51    --  -90.00 127.00 135.00   90
 10  \w   -141.00-116.00   0.50    2.51    --  -90.00-127.00  60.00   50
 11  \w    102.00 127.00   0.50    2.51    --  108.14 144.00 -55.00   50
 12  \w     76.00 126.00   0.50    2.51    --  108.14-144.00-108.00  100
 13  \w     94.00 144.00   0.50    2.51    --  108.14 127.00 135.00  100
 14  \w     50.00  75.00   0.50    2.51    --  108.14-127.00  60.00   50
 15  \w    -26.00  22.00   0.50    0.63    --  -50.51  19.00  60.00   96
 16  \w    -18.00  16.00   0.50    0.63    --  -50.51  19.00  90.00   68
 17  \w    -15.00  20.00   0.50    0.63    --  -50.51  19.00 120.00   70
 18  \w    -42.00  21.00   0.50    0.63    --  -50.51  38.00   0.00  126
 19  \w   -106.00 -80.00   0.50    0.63    --  -50.51-125.00 -90.00   52
 20  \w    -20.00   5.00   0.50    0.63    --  -50.51  19.00 150.00   50
 21  \w   -156.00 -84.00   0.50    2.51    --  -90.00 -38.00-120.00  144
 22  \w    -61.00 -19.00   0.50    2.51    --  -90.00 125.00 150.00   84
 23  \w    -61.00 -35.00   0.50    2.51    --  -90.00  57.00   0.00   52
 24  \w    -85.00 -20.00   0.50    2.51    --  -90.00 125.00 120.00  130
 25  \w   -161.00 -77.00   0.50    2.51    --  -90.00 -57.00   0.00  168
 26  \w   -161.00 -83.00   0.50    2.51    --  -90.00 -38.00  60.00  156
 27  \w    -62.00 -37.00   0.50    2.51    --  -90.00 144.00 -55.00   50
 28  \w   -149.00 -83.00   0.50    2.51    --  -90.00 -19.00 -90.00  132
 29  \w     36.00 103.00   0.50    2.51    --  108.14-125.00 150.00  134
 30  \w     51.00  83.00   0.50    2.51    --  108.14-125.00 120.00   64
 31  \w     43.00 105.00   0.50    2.51    --  108.14 -77.00-120.00  124
 32  \w     41.00  66.00   0.50    2.51    --  108.14 -57.00   0.00   50
 33  \w     38.00  63.00   0.50    2.51    --  108.14 -57.00  30.00   50
 34  \w     37.00  87.00   0.50    2.51    --  108.14 -77.00-150.00  100
 35  \w     38.00  65.00   0.50    2.51    --  108.14 -57.00 -60.00   54
 36  \w    123.00 178.00   0.50    2.51    --  108.14  38.00-120.00  110
 37  \w     64.00 111.00   0.50    2.51    --  108.14-125.00   0.00   94
 38  \w     60.00 105.00   0.50    2.51    --  108.14-125.00-180.00   90
 39  \w     66.00 112.00   0.50    2.51    --  108.14-125.00-120.00   92
 40  \w     43.00 102.00   0.50    2.51    --  108.14 -99.00  60.00  118
 41  \w     74.00 112.00   0.50    2.51    --  108.14-125.00  60.00   76
 42  \w     72.00 103.00   0.50    2.51    --  108.14 -99.00 -90.00   62
 43  \w     39.00  64.00   0.50    2.51    --  108.14 -99.00 -30.00   50
 44  \w     80.00 105.00   0.50    2.51    --  108.14 -99.00 -30.00   50
 45  \w     88.00 170.00   0.50    2.51    --  108.14  77.00 -90.00  164
 46  \w     40.00  65.00   0.50    2.51    --  108.14 -57.00  90.00   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      0.0984851000
_diffrn_orient_matrix_UB_12      0.0978221000
_diffrn_orient_matrix_UB_13      0.1218987000
_diffrn_orient_matrix_UB_21      0.0051362000
_diffrn_orient_matrix_UB_22      0.0992335000
_diffrn_orient_matrix_UB_23      -0.0611545000
_diffrn_orient_matrix_UB_31      -0.1440700000
_diffrn_orient_matrix_UB_32      0.0263788000
_diffrn_orient_matrix_UB_33      0.0371806000
_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  0.0218
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15864
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         4.056
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90085
_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    1.355
_exptl_crystal_description       plate
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0572P)^2^+0.5559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3936
_reflns_number_total             4125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05999b2.cif
_cod_data_source_block           exp_5296_auto
_cod_depositor_comments
'Adding full bibliography for 1575733--1575738.cif.'
_cod_database_code               1575735
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N P Cu Cl'
_shelx_estimated_absorpt_t_max   0.941
_shelx_estimated_absorpt_t_min   0.886
_reflns_odcompleteness_completeness 99.88
_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), C00A(H00A), C00B(H00B), C00C(H00C), C00E(H00E),
 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              51861
_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 1.154
_oxdiff_exptl_absorpt_empirical_full_min 0.892