From stimuli-responsive emission to a rare aggregation induced emission effect in platinum(II) terpyridyl complexes.
Zowiślok, Bartosz; Świtlicka, Anna; Maroń, Anna Maria; Cwynar, Krzysztof; Dzida, Marzena; Libera, Marcin; Siwy, Mariola; Kowalska, Dorota; Maćkowski, Sebastian; Schab-Balcerzak, Ewa; Dalton transactions (Cambridge, England : 2003) 54 (2025) 17287–17298; doi:10.1039/d5dt01391g

data_7719852
_publ_section_title
;
 From stimuli-responsive emission to a rare aggregation induced emission
 effect in platinum(II) terpyridyl complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17287
_journal_page_last               17298
_journal_paper_doi               10.1039/d5dt01391g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C23 H20 Cl N4 Pt, C F3 O3 S'
_chemical_formula_sum            'C24 H20 Cl F3 N4 O3 Pt S'
_chemical_formula_weight         732.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-08-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-08-18 deposited with the CCDC.	2025-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.153(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0083(9)
_cell_length_b                   7.2803(6)
_cell_length_c                   21.4688(13)
_cell_measurement_reflns_used    5097
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5990
_cell_measurement_theta_min      3.7800
_cell_volume                     2476.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.90 (release 15-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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    -39.00  63.00   1.00   61.55    --  -10.61  57.00 150.00  102
  2  \w    -43.00  39.00   1.00   61.55    --  -10.61  77.00  30.00   82
  3  \w      1.00  34.00   1.00   61.55    --   10.76 -99.00 150.00   33
  4  \w     -2.00  34.00   1.00   61.55    --   10.76  77.00   0.00   36
  5  \w     -8.00  21.00   1.00   61.55    --   10.76  77.00-120.00   29
  6  \w     -6.00  15.00   1.00   61.55    --  -10.61  57.00 150.00   21
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0137326000
_diffrn_orient_matrix_UB_12      0.0367613000
_diffrn_orient_matrix_UB_13      -0.0302542000
_diffrn_orient_matrix_UB_21      -0.0173099000
_diffrn_orient_matrix_UB_22      -0.0867768000
_diffrn_orient_matrix_UB_23      -0.0100788000
_diffrn_orient_matrix_UB_31      -0.0388515000
_diffrn_orient_matrix_UB_32      0.0254499000
_diffrn_orient_matrix_UB_33      0.0097919000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11413
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.392
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.916
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.588
_refine_diff_density_min         -1.871
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0671P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2950
_reflns_number_total             4313
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01391g2.cif
_cod_data_source_block           ptterpynch3_autored
_cod_depositor_comments          'Adding full bibliography for 7719852.cif.'
_cod_database_code               7719852
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 98.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_shelx_res_checksum              10133
_shelx_hkl_checksum              13353
_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 4.955
_oxdiff_exptl_absorpt_empirical_full_min 0.486