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_1575733
_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, 0.333(C2 H8 O2)'
_chemical_formula_sum            'C52.67 H45 Cu2 I2 N2 O0.67 P2'
_chemical_formula_weight         1159.48
_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             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                109.6510(10)
_cell_angle_beta                 99.3470(10)
_cell_angle_gamma                100.8680(10)
_cell_formula_units_Z            1
_cell_length_a                   9.34250(10)
_cell_length_b                   12.0825(2)
_cell_length_c                   12.1874(2)
_cell_measurement_reflns_used    10256
_cell_measurement_temperature    297.12(10)
_cell_measurement_theta_max      77.2560
_cell_measurement_theta_min      3.9670
_cell_volume                     1233.85(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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.12(10)
_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     37.00  93.00   0.50    0.11    --  108.86   0.00 150.00  112
  2  \w    132.00 175.00   0.50    0.11    --  108.86   0.00 150.00   86
  3  \w    146.00 172.00   0.50    0.11    --  108.86  19.00-150.00   52
  4  \w     96.00 132.00   0.50    0.11    --  108.86  19.00-150.00   72
  5  \w    -74.00  24.00   0.50    0.05    --  -48.55  88.00 -97.00  196
  6  \w    -85.00 -35.00   0.50    0.11    --  -91.75  88.00 -97.00  100
  7  \w   -156.00 -96.00   0.50    0.11    --  -91.75   0.00 -90.00  120
  8  \w    -62.00 -34.00   0.50    0.11    --  -91.75   0.00 -90.00   56
  9  \w    -26.00  26.00   0.50    0.05    --  -48.55  19.00-180.00  104
 10  \w     66.00  95.00   0.50    0.11    --  108.86 -88.00 145.00   58
 11  \w     41.00 103.00   0.50    0.11    --  108.86 -99.00 -30.00  124
 12  \w     39.00 110.00   0.50    0.11    --  108.86-125.00 -30.00  142
 13  \w     87.00 112.00   0.50    0.11    --  108.86-125.00 -60.00   50
 14  \w     40.00  81.00   0.50    0.11    --  108.86-125.00 -60.00   82
 15  \w     54.00 111.00   0.50    0.11    --  108.86-125.00-120.00  114
 16  \w     44.00  94.00   0.50    0.11    --  108.86 -99.00   0.00  100
 17  \w     75.00 100.00   0.50    0.11    --  108.86 -99.00  30.00   50
 18  \w     36.00 104.00   0.50    0.11    --  108.86 -99.00  60.00  136
 19  \w     36.00  64.00   0.50    0.11    --  108.86 -99.00  90.00   56
 20  \w     72.00 105.00   0.50    0.11    --  108.86 -99.00  90.00   66
 21  \w     53.00  90.00   0.50    0.11    --  108.86 -99.00 120.00   74
 22  \w    -18.00  66.00   0.50    0.05    --   48.55 -88.00 145.00  168
 23  \w     36.00  92.00   0.50    0.11    --  108.86 -77.00 150.00  112
 24  \w     38.00  64.00   0.50    0.11    --  108.86 -57.00  60.00   52
 25  \w     41.00  66.00   0.50    0.11    --  108.86 -57.00 -60.00   50
 26  \w     37.00  62.00   0.50    0.11    --  108.86 -57.00 -90.00   50
 27  \w     38.00  63.00   0.50    0.11    --  108.86 -57.00-150.00   50
 28  \w     37.00  66.00   0.50    0.11    --  108.86 -57.00-180.00   58
 29  \w    -15.00  10.00   0.50    0.05    --   48.55 -19.00-120.00   50
 30  \w    -23.00   8.00   0.50    0.05    --   48.55 -38.00-180.00   62
 31  \w     12.00  42.00   0.50    0.05    --   48.55 -38.00-180.00   60
 32  \w    142.00 178.00   0.50    0.11    --  108.86  88.00 -97.00   72
 33  \w    112.00 139.00   0.50    0.11    --  108.86  88.00 -97.00   54
 34  \w   -107.00 -35.00   0.50    0.05    --  -48.55 -38.00   0.00  144
 35  \w   -132.00 -86.00   0.50    0.11    --  -91.75 -99.00-120.00   92
 36  \w   -159.00-134.00   0.50    0.11    --  -91.75 -99.00-120.00   50
 37  \w   -157.00 -78.00   0.50    0.11    --  -91.75 -38.00   0.00  158
 38  \w   -106.00 -73.00   0.50    0.05    --  -48.55-125.00   0.00   66
 39  \w   -144.00 -93.00   0.50    0.11    --  -91.75 -99.00 120.00  102
 40  \w   -124.00 -79.00   0.50    0.11    --  -91.75 -88.00 145.00   90
;
_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      -0.0390586000
_diffrn_orient_matrix_UB_12      0.0289499000
_diffrn_orient_matrix_UB_13      -0.1133512000
_diffrn_orient_matrix_UB_21      0.1162625000
_diffrn_orient_matrix_UB_22      -0.0635190000
_diffrn_orient_matrix_UB_23      -0.0514083000
_diffrn_orient_matrix_UB_31      -0.1222248000
_diffrn_orient_matrix_UB_32      -0.1216755000
_diffrn_orient_matrix_UB_33      -0.0605545000
_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  0.0499
_diffrn_reflns_av_unetI/netI     0.0467
_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       -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            14187
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.972
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45490
_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    1.560
_exptl_crystal_description       plate
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4373
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.0280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4175
_reflns_number_total             4373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05999b2.cif
_cod_data_source_block           exp_5509_auto
_cod_depositor_comments
'Adding full bibliography for 1575733--1575738.cif.'
_cod_database_code               1575733
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.719
_shelx_estimated_absorpt_t_min   0.590
_diffrn_oxdiff_digest_hkl
;
0137b9b6d911991d53aedb3b3371459795d557
;
_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
2. Restrained distances
 O1-C1
 1.4 with sigma of 0.02
 O1-H1
 1 with sigma of 0.02
3. Others
 Fixed Sof: O1(0.333333) C1(0.333333) H1A(0.333333) H1B(0.333333)
 H1C(0.333333) H1(0.333333)
4.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00B), C00C(H00C), 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)
4.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_shelx_res_checksum              41180
_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 1.725
_oxdiff_exptl_absorpt_empirical_full_min 0.651