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_1575737
_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, 0.333(C2 H8 O2)'
_chemical_formula_sum            'C52.67 H44.67 Cl2 Cu2 N2 O0.67 P2'
_chemical_formula_weight         976.25
_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                108.7280(10)
_cell_angle_beta                 100.8500(10)
_cell_angle_gamma                100.6250(10)
_cell_formula_units_Z            1
_cell_length_a                   9.24240(10)
_cell_length_b                   11.8969(2)
_cell_length_c                   11.9954(2)
_cell_measurement_reflns_used    9209
_cell_measurement_temperature    296.9(2)
_cell_measurement_theta_max      77.2910
_cell_measurement_theta_min      4.0270
_cell_volume                     1183.54(3)
_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      296.9(2)
_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   -115.00 -28.00   0.50    1.31    --  -48.55 -76.00 -11.00  174
  2  \w      7.00  33.00   0.50    1.31    --   48.55 -76.00 -11.00   52
  3  \w     35.00  85.00   0.50    1.31    --   48.55  76.00 115.00  100
  4  \w    -84.00 -59.00   0.50    5.23    --  -91.75  76.00 115.00   50
  5  \w   -163.00 -76.00   0.50    5.23    --  -91.75 -76.00 -11.00  174
  6  \w    129.00 165.00   0.50    5.23    --  108.86  76.00 115.00   72
  7  \w     87.00 113.00   0.50    5.23    --  108.86  76.00 115.00   52
  8  \w     50.00  87.00   0.50    5.23    --  108.86 -76.00 -11.00   74
  9  \w   -119.00 -81.00   0.50    1.31    --  -48.55-125.00-180.00   76
 10  \w   -118.00 -73.00   0.50    1.31    --  -48.55-125.00 -60.00   90
 11  \w    -69.00  -6.00   0.50    1.31    --  -48.55  76.00 115.00  126
 12  \w    -25.00  26.00   0.50    1.31    --  -48.55  19.00  30.00  102
 13  \w     34.00  93.00   0.50    1.31    --   48.55-125.00-150.00  118
 14  \w   -162.00 -91.00   0.50    5.23    --  -91.75 -99.00  90.00  142
 15  \w   -154.00-116.00   0.50    5.23    --  -91.75 -99.00 120.00   76
 16  \w    -84.00 -22.00   0.50    5.23    --  -91.75 125.00-120.00  124
 17  \w   -163.00 -88.00   0.50    5.23    --  -91.75 -99.00-120.00  150
 18  \w   -131.00 -79.00   0.50    5.23    --  -91.75 -57.00  90.00  104
 19  \w    -57.00 -20.00   0.50    5.23    --  -91.75  77.00 -60.00   74
 20  \w   -158.00 -87.00   0.50    5.23    --  -91.75 -99.00 -30.00  142
 21  \w    -64.00 -32.00   0.50    5.23    --  -91.75  57.00 -60.00   64
 22  \w    -86.00 -61.00   0.50    5.23    --  -91.75  77.00 -60.00   50
 23  \w     63.00 112.00   0.50    5.23    --  108.86-125.00   0.00   98
 24  \w     42.00 110.00   0.50    5.23    --  108.86-125.00  90.00  136
 25  \w     78.00 103.00   0.50    5.23    --  108.86 -99.00   0.00   50
 26  \w    127.00 153.00   0.50    5.23    --  108.86 125.00 -60.00   52
 27  \w     38.00  66.00   0.50    5.23    --  108.86 -57.00 150.00   56
 28  \w     58.00 111.00   0.50    5.23    --  108.86-125.00-120.00  106
 29  \w     62.00  92.00   0.50    5.23    --  108.86-125.00 -30.00   60
 30  \w     44.00 103.00   0.50    5.23    --  108.86 -99.00  90.00  118
 31  \w    100.00 166.00   0.50    5.23    --  108.86  57.00 150.00  132
 32  \w     39.00  64.00   0.50    5.23    --  108.86 -57.00 120.00   50
 33  \w     40.00 111.00   0.50    5.23    --  108.86-125.00 -90.00  142
 34  \w     50.00 107.00   0.50    5.23    --  108.86-105.00 146.67  114
 35  \w     69.00 112.00   0.50    5.23    --  108.86-125.00  30.00   86
 36  \w    111.00 173.00   0.50    5.23    --  108.86  19.00  60.00  124
;
_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      0.1375083000
_diffrn_orient_matrix_UB_12      0.1096819000
_diffrn_orient_matrix_UB_13      0.0284867000
_diffrn_orient_matrix_UB_21      -0.1096947000
_diffrn_orient_matrix_UB_22      0.0765680000
_diffrn_orient_matrix_UB_23      -0.0274266000
_diffrn_orient_matrix_UB_31      -0.0025722000
_diffrn_orient_matrix_UB_32      0.0468436000
_diffrn_orient_matrix_UB_33      0.1349980000
_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  0.0247
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         4.037
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86320
_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    1.370
_exptl_crystal_description       plate
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4190
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0663P)^2^+0.5996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3862
_reflns_number_total             4190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05999b2.cif
_cod_data_source_block           exp_5155_auto
_cod_depositor_comments
'Adding full bibliography for 1575733--1575738.cif.'
_cod_database_code               1575737
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.941
_shelx_estimated_absorpt_t_min   0.861
_reflns_odcompleteness_completeness 99.50
_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
2. Restrained distances
 O1-H1 = O1-C1
 1 with sigma of 0.02
 O1-C1
 1.3 with sigma of 0.02
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:
 C008(H008), C009(H009), C00A(H00A), 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)
5.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_shelx_res_checksum              38261
_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 1.524
_oxdiff_exptl_absorpt_empirical_full_min 0.823