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_1575738
_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, 0.333(C2 H8 O2)'
_chemical_formula_sum            'C52.67 H44.67 Br2 Cu2 N2 O0.67 P2'
_chemical_formula_weight         1065.17
_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   mixed
_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                109.053(3)
_cell_angle_beta                 100.228(3)
_cell_angle_gamma                100.638(3)
_cell_formula_units_Z            1
_cell_length_a                   9.2653(3)
_cell_length_b                   12.0008(4)
_cell_length_c                   12.0094(4)
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    294.5(3)
_cell_measurement_theta_max      77.2510
_cell_measurement_theta_min      3.9860
_cell_volume                     1199.15(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      294.5(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    -99.00 -61.00   0.50    1.15    --  -48.55-154.00 -85.00   76
  2  \w    -81.00 -28.00   0.50    1.15    --  -48.55 121.00 155.00  106
  3  \w   -106.00 -67.00   0.50    1.15    --  -48.55 154.00 -46.00   78
  4  \w     76.00 102.00   0.50    1.15    --   48.55-154.00 -85.00   52
  5  \w     82.00 107.00   0.50    1.15    --   48.55 154.00 -46.00   50
  6  \w     39.00  64.00   0.50    1.15    --   48.55-121.00  72.00   50
  7  \w   -124.00 -99.00   0.50    2.70    --  -91.75-154.00 -85.00   50
  8  \w    -80.00 -55.00   0.50    2.70    --  -91.75 154.00 -46.00   50
  9  \w    -52.00 -27.00   0.50    2.70    --  -91.75 121.00 155.00   50
 10  \w   -111.00 -79.00   0.50    2.70    --  -91.75-121.00  72.00   64
 11  \w     77.00 127.00   0.50    2.70    --  108.86 154.00 -46.00  100
 12  \w     90.00 131.00   0.50    2.70    --  108.86-154.00 -85.00   82
 13  \w     98.00 150.00   0.50    2.70    --  108.86 121.00 155.00  104
 14  \w     69.00 101.00   0.50    2.70    --  108.86-121.00  72.00   64
 15  \w   -121.00 -27.00   0.50    1.15    --  -48.55 -77.00-150.00  188
 16  \w   -120.00 -75.00   0.50    1.15    --  -48.55-125.00-180.00   90
 17  \w   -107.00 -49.00   0.50    1.15    --  -48.55 -38.00  90.00  116
 18  \w   -118.00 -78.00   0.50    1.15    --  -48.55-125.00 120.00   80
 19  \w    -25.00  26.00   0.50    1.15    --  -48.55  19.00  90.00  102
 20  \w    -26.00  23.00   0.50    1.15    --  -48.55  19.00   0.00   98
 21  \w   -158.00-132.00   0.50    2.70    --  -91.75 -38.00  90.00   52
 22  \w   -163.00 -82.00   0.50    2.70    --  -91.75 -19.00-120.00  162
 23  \w    -65.00 -20.00   0.50    2.70    --  -91.75  57.00 -30.00   90
 24  \w    -64.00 -31.00   0.50    2.70    --  -91.75  57.00  90.00   66
 25  \w   -117.00 -91.00   0.50    2.70    --  -91.75 -38.00  90.00   52
 26  \w   -126.00 -73.00   0.50    2.70    --  -91.75-125.00  30.00  106
 27  \w   -105.00 -79.00   0.50    2.70    --  -91.75 -19.00 120.00   52
 28  \w   -153.00-125.00   0.50    2.70    --  -91.75 -19.00 120.00   56
 29  \w   -159.00-132.00   0.50    2.70    --  -91.75-125.00  30.00   54
 30  \w    -64.00 -19.00   0.50    2.70    --  -91.75  57.00 150.00   90
 31  \w     52.00  77.00   0.50    2.70    --  108.86-125.00 150.00   50
 32  \w    131.00 178.00   0.50    2.70    --  108.86 125.00 120.00   94
 33  \w    102.00 127.00   0.50    2.70    --  108.86 125.00 120.00   50
 34  \w     38.00  64.00   0.50    2.70    --  108.86 -57.00 -30.00   52
 35  \w     39.00  65.00   0.50    2.70    --  108.86 -57.00  30.00   52
 36  \w     37.00  62.00   0.50    2.70    --  108.86 -57.00 -90.00   50
 37  \w    114.00 153.00   0.50    2.70    --  108.86 125.00  90.00   78
 38  \w     47.00 112.00   0.50    2.70    --  108.86-125.00 120.00  130
 39  \w     97.00 176.00   0.50    2.70    --  108.86  19.00  90.00  158
 40  \w     97.00 172.00   0.50    2.70    --  108.86 125.00 -60.00  150
 41  \w     40.00 102.00   0.50    2.70    --  108.86 -99.00-120.00  124
 42  \w     53.00  92.00   0.50    2.70    --  108.86 -99.00 -90.00   78
 43  \w     38.00  63.00   0.50    2.70    --  108.86 -57.00  90.00   50
 44  \w     38.00  63.00   0.50    2.70    --  108.86 -57.00-120.00   50
 45  \w     82.00 112.00   0.50    2.70    --  108.86-125.00 -30.00   60
 46  \w    142.00 178.00   0.50    2.70    --  108.86 125.00 -90.00   72
 47  \w     43.00 106.00   0.50    2.70    --  108.86 -99.00 -30.00  126
 48  \w    101.00 128.00   0.50    2.70    --  108.86 125.00 -90.00   54
 49  \w     81.00 112.00   0.50    2.70    --  108.86-125.00 150.00   62
 50  \w     41.00  66.00   0.50    2.70    --  108.86 -57.00-150.00   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      0.1561799000
_diffrn_orient_matrix_UB_12      0.0871711000
_diffrn_orient_matrix_UB_13      0.0232279000
_diffrn_orient_matrix_UB_21      0.0726516000
_diffrn_orient_matrix_UB_22      -0.0593084000
_diffrn_orient_matrix_UB_23      0.0836806000
_diffrn_orient_matrix_UB_31      0.0309766000
_diffrn_orient_matrix_UB_32      -0.0931303000
_diffrn_orient_matrix_UB_33      -0.1103129000
_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  0.0302
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16049
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         4.029
_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  0.79252
_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 light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       plate
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4241
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0586P)^2^+0.6733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3822
_reflns_number_total             4241
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05999b2.cif
_cod_data_source_block           exp_6856_auto
_cod_depositor_comments
'Adding full bibliography for 1575733--1575738.cif.'
_cod_original_cell_volume        1199.15(7)
_cod_database_code               1575738
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-C1
 1.2 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(C1) \\sim Ueq, : with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O1(0.333333) H1(0.333333) C1(0.333333) H1a(0.333333) H1b(0.333333)
 H1c(0.333333)
5.a Riding coordinates:
 O1(H1)
5.b 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)
5.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_shelx_res_checksum              63391
_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 1.448
_oxdiff_exptl_absorpt_empirical_full_min 0.764