Elastic and bright assembly-induced luminescent crystal of platinum(II) complexes with near-unity emission quantum yield
Makino, Yusuke; Yoshida, Masaki; Hayashi, Shotaro; Sasaki, Toshiyuki; Takamizawa, Satoshi; Kobayashi, Atsushi; Kato, Masako; Dalton Transactions  (2023) –; doi:10.1039/D3DT00192J

data_7712352
_publ_section_title
;
 Elastic and bright assembly-induced luminescent crystal of platinum(II)
 complexes with near-unity emission quantum yield
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00192J
_journal_year                    2023
_chemical_formula_moiety         'C17 H9 Br F2 N2 O2 Pt'
_chemical_formula_sum            'C17 H9 Br F2 N2 O2 Pt'
_chemical_formula_weight         586.26
_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             2021-01-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-12-09 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                91.577(3)
_cell_angle_beta                 91.691(4)
_cell_angle_gamma                97.222(4)
_cell_formula_units_Z            2
_cell_length_a                   4.2648(2)
_cell_length_b                   9.6408(4)
_cell_length_c                   18.7288(7)
_cell_measurement_reflns_used    4459
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.5360
_cell_measurement_theta_min      4.5940
_cell_volume                     763.23(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_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      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.942
_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    -87.00 -62.00   0.50    5.61    --  -46.37 144.00 -71.00   50
  2  \w    -96.00 -20.00   0.50    3.50    --  -84.50 144.00 -71.00  152
  3  \w    -81.00 -50.00   0.50    5.61    --  -46.37 126.00 120.00   62
  4  \w    -75.00 -13.00   0.50    3.50    --  -84.50 126.00 120.00  124
  5  \w     75.00 116.00   0.50    5.61    --   46.37 144.00 -71.00   82
  6  \w     92.00 117.00   0.50    3.50    --  108.56 144.00 -71.00   50
  7  \w    131.00 177.00   0.50    3.50    --  108.56 125.00 -90.00   92
  8  \w     86.00 111.00   0.50    5.61    --   46.37 126.00 120.00   50
  9  \w     73.00 139.00   0.50    3.50    --  108.56 126.00 120.00  132
 10  \w     41.00  76.00   0.50    3.50    --  108.56 -19.00  60.00   70
 11  \w     72.00  99.00   0.50    3.50    --  108.56 -57.00  30.00   54
 12  \w     77.00 118.00   0.50    3.50    --  108.56-126.00  43.00   82
 13  \w     75.00 116.00   0.50    3.50    --  108.56-125.00  90.00   82
 14  \w     51.00  78.00   0.50    5.61    --   46.37-126.00  43.00   54
 15  \w     35.00  67.00   0.50    3.50    --  108.56 -37.00  60.00   64
 16  \w     42.00  67.00   0.50    3.50    --  108.56 -37.00  90.00   50
 17  \w     36.00  62.00   0.50    3.50    --  108.56 -37.00 150.00   52
 18  \w     34.00  60.00   0.50    3.50    --  108.56 -19.00 150.00   52
 19  \w     24.00 118.00   0.50    5.61    --   46.37  77.00  30.00  188
 20  \w     81.00 107.00   0.50    3.50    --  108.56 125.00 -90.00   52
 21  \w     84.00 111.00   0.50    5.61    --   46.37  57.00-180.00   54
 22  \w     37.00  64.00   0.50    3.50    --  108.56 -37.00 -30.00   54
 23  \w     36.00  64.00   0.50    3.50    --  108.56 -37.00 -90.00   56
 24  \w     42.00  67.00   0.50    3.50    --  108.56 -37.00-120.00   50
 25  \w     75.00 125.00   0.50    3.50    --  108.56 -57.00-150.00  100
 26  \w     63.00  88.00   0.50    5.61    --   46.37-144.00-125.00   50
 27  \w     85.00 131.00   0.50    3.50    --  108.56-144.00-125.00   92
 28  \w     53.00  85.00   0.50    3.50    --  108.56 -99.00-120.00   64
 29  \w     35.00  67.00   0.50    3.50    --  108.56 -37.00-150.00   64
 30  \w     43.00  70.00   0.50    3.50    --  108.56 -19.00-180.00   54
 31  \w     39.00  67.00   0.50    3.50    --  108.56 -37.00-180.00   56
 32  \w     36.00  72.00   0.50    3.50    --  108.56 -19.00-150.00   72
 33  \w     36.00  89.00   0.50    3.50    --  108.56 -99.00-150.00  106
 34  \w     35.00  64.00   0.50    3.50    --  108.56 -37.00   0.00   58
 35  \w     44.00  69.00   0.50    3.50    --  108.56 -57.00  30.00   50
 36  \w     52.00  82.00   0.50    3.50    --  108.56 -99.00  30.00   60
 37  \w     36.00  61.00   0.50    3.50    --  108.56 -37.00  30.00   50
 38  \w    -27.00  60.00   0.50    5.61    --   46.37 -37.00 -90.00  174
 39  \w   -112.00 -87.00   0.50    5.61    --  -46.37-144.00-125.00   50
 40  \w   -112.00 -80.00   0.50    5.61    --  -46.37-126.00  43.00   64
 41  \w   -142.00 -74.00   0.50    3.50    --  -84.50 -37.00  90.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0920543000
_diffrn_orient_matrix_UB_12      0.1588936000
_diffrn_orient_matrix_UB_13      0.0115947000
_diffrn_orient_matrix_UB_21      0.0236285000
_diffrn_orient_matrix_UB_22      -0.0188534000
_diffrn_orient_matrix_UB_23      0.0813160000
_diffrn_orient_matrix_UB_31      0.3516999000
_diffrn_orient_matrix_UB_32      -0.0191840000
_diffrn_orient_matrix_UB_33      -0.0056637000
_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  0.0459
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7903
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.606
_diffrn_reflns_theta_min         2.361
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.551
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.524
_refine_diff_density_min         -2.464
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0770P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2810
_reflns_number_total             3077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00192j3.cif
_cod_data_source_block           1
_cod_database_code               7712352
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C17H9N2O2BrF2Pt
_chemical_oxdiff_usercomment     150K
_reflns_odcompleteness_completeness 99.82
_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:
 C12(H12), C11(H11), C2(H2), C4(H4), C8(H8), C14(H14), C15(H15), C9(H9),
 C10(H10)
;
_shelx_res_checksum              63889
_shelx_hkl_checksum              90331
_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 1.877
_oxdiff_exptl_absorpt_empirical_full_min 0.593