Chromic triboluminescence of self-assembled platinum(II) complexes.
Sasaki, Kono; Saito, Daisuke; Yoshida, Masaki; Tanaka, Fuka; Kobayashi, Atsushi; Sada, Kazuki; Kato, Masako; Chemical communications (Cambridge, England) 59 (2023) 6745–6748; doi:10.1039/d3cc01525d

data_7131622
_publ_section_title
;
 Chromic triboluminescence of self-assembled platinum(II) complexes.
;
_journal_issue                   44
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6745
_journal_page_last               6748
_journal_paper_doi               10.1039/d3cc01525d
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C14 H15 N5 Pt'
_chemical_formula_sum            'C14 H15 N5 Pt'
_chemical_formula_weight         448.40
_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             2023-04-18
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-04-21 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                89.036(2)
_cell_angle_beta                 86.526(2)
_cell_angle_gamma                89.720(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0539(2)
_cell_length_b                   9.1957(2)
_cell_length_c                   11.0803(2)
_cell_measurement_reflns_used    13685
_cell_measurement_temperature    150
_cell_measurement_theta_max      77.4910
_cell_measurement_theta_min      3.9770
_cell_volume                     717.30(3)
_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 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (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 0.998
_diffrn_measured_fraction_theta_max 0.986
_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   -110.00 -85.00   0.50    0.87    --  -46.37-144.00 -35.00   50
  2  \w   -123.00 -75.00   0.50    0.64    --  -84.50-144.00 -35.00   96
  3  \w   -102.00 -60.00   0.50    0.64    --  -84.50 -82.00  -4.70   84
  4  \w    -79.00 -53.00   0.50    0.64    --  -76.00 -74.00  11.34   52
  5  \w    -71.00 -32.00   0.50    0.87    --  -46.37 -19.00  60.00   78
  6  \w    -87.00 -62.00   0.50    0.64    --  -84.00 -72.00 121.11   50
  7  \w    -91.00 -58.00   0.50    0.64    --  -80.00 -74.00 164.16   66
  8  \w    -89.00 -64.00   0.50    0.64    --  -84.50 -68.00  94.82   50
  9  \w    -92.00 -61.00   0.50    0.64    --  -84.50 -77.00 150.00   62
 10  \w   -104.00 -78.00   0.50    0.87    --  -46.37-126.00 133.00   52
 11  \w   -101.00 -59.00   0.50    0.64    --  -84.50 -81.00  84.74   84
 12  \w    -99.00 -73.00   0.50    0.87    --  -46.37 -19.00  60.00   52
 13  \w    -92.00 -45.00   0.50    0.87    --  -64.00 -70.00 -19.02   94
 14  \w    -81.00 -51.00   0.50    0.64    --  -72.00 -69.00 -70.24   60
 15  \w    -81.00 -56.00   0.50    0.64    --  -68.00 -62.00-117.17   50
 16  \w    -87.00 -62.00   0.50    0.64    --  -84.50 -73.00 -74.80   50
 17  \w    -92.00 -61.00   0.50    0.64    --  -84.50 -77.00-137.68   62
 18  \w    -92.00 -61.00   0.50    0.64    --  -84.50 -77.00-180.00   62
 19  \w    -86.00 -61.00   0.50    0.64    --  -84.50 -75.00-129.18   50
 20  \w    -96.00 -63.00   0.50    0.64    --  -84.50 -77.00-150.00   66
 21  \w   -109.00 -62.00   0.50    0.64    --  -84.50 -75.00-113.72   94
 22  \w    -98.00 -65.00   0.50    0.64    --  -84.50 -71.00  -6.71   66
 23  \w    -91.00 -62.00   0.50    0.64    --  -84.50 -74.00  13.29   58
 24  \w    -96.00 -61.00   0.50    0.64    --  -84.50 -77.00  60.00   70
 25  \w   -138.00-113.00   0.50    0.64    --  -84.50-126.00 133.00   50
 26  \w   -149.00-123.00   0.50    0.64    --  -84.50 -82.00  -4.70   52
 27  \w   -157.00-114.00   0.50    0.64    --  -84.50 -75.00-113.72   86
 28  \w   -149.00-109.00   0.50    0.64    --  -84.50 -77.00-137.68   80
 29  \w     -9.00  22.00   0.50    0.87    --   24.00  98.00 -73.61   62
 30  \w     33.00  66.00   0.50    0.87    --   46.37  57.00 -60.00   66
 31  \w     75.00 116.00   0.50    0.87    --   46.37  57.00 -60.00   82
 32  \w    112.00 153.00   0.50    0.64    --   80.00  72.00 -25.60   82
 33  \w    151.00 176.00   0.50    0.64    --  108.56  57.00   0.00   50
 34  \w    133.00 165.00   0.50    0.64    --  108.56 125.00   0.00   64
 35  \w    123.00 176.00   0.50    0.64    --  108.56  77.00  60.00  106
 36  \w    136.00 162.00   0.50    0.64    --  108.56  77.00  90.00   52
 37  \w    130.00 156.00   0.50    0.64    --  108.56  37.00 150.00   52
 38  \w    100.00 125.00   0.50    0.87    --   68.00  77.00  53.27   50
 39  \w    112.00 138.00   0.50    0.64    --   88.00  75.00 -35.49   52
 40  \w    114.00 177.00   0.50    0.64    --  108.56  77.00   0.00  126
 41  \w     97.00 145.00   0.50    0.64    --  108.56  37.00 -60.00   96
 42  \w     93.00 145.00   0.50    0.64    --  108.56  57.00   0.00  104
 43  \w     81.00 106.00   0.50    0.87    --   46.37 144.00  18.00   50
 44  \w     58.00  83.00   0.50    0.64    --   80.00  72.00 -25.60   50
 45  \w     66.00 111.00   0.50    0.64    --   88.00  75.00 -35.49   90
 46  \w     87.00 153.00   0.50    0.64    --  108.56  77.00 -90.00  132
 47  \w     91.00 118.00   0.50    0.64    --  108.56 144.00  18.00   54
 48  \w     72.00 157.00   0.50    0.64    --  108.56 125.00 -90.00  170
 49  \w     87.00 112.00   0.50    0.87    --   56.00  72.00-174.08   50
 50  \w     70.00  95.00   0.50    0.87    --   46.37 126.00-150.00   50
 51  \w     42.00  68.00   0.50    0.87    --   64.00  74.00-133.54   52
 52  \w     79.00 104.00   0.50    0.64    --  108.56 126.00-150.00   50
 53  \w     91.00 178.00   0.50    0.64    --  108.56  77.00-120.00  174
 54  \w     86.00 144.00   0.50    0.64    --  108.56  77.00-150.00  116
 55  \w     91.00 178.00   0.50    0.64    --  108.56  77.00-180.00  174
 56  \w     71.00 120.00   0.50    0.64    --  108.56 125.00   0.00   98
 57  \w     86.00 119.00   0.50    0.64    --  108.56  77.00  60.00   66
 58  \w     98.00 156.00   0.50    0.64    --  108.56  37.00 120.00  116
 59  \w     99.00 176.00   0.50    0.64    --  108.56  57.00 150.00  154
 60  \w     97.00 123.00   0.50    0.64    --  108.56  37.00 150.00   52
 61  \w     85.00 117.00   0.50    0.64    --  108.56  77.00  90.00   64
 62  \w     78.00 104.00   0.50    0.87    --   46.37  57.00 150.00   52
 63  \w     34.00  65.00   0.50    0.87    --   46.37  57.00 150.00   62
 64  \w     39.00  74.00   0.50    0.87    --   46.37  37.00 120.00   70
 65  \w     37.00  71.00   0.50    0.87    --   60.00  79.00 109.65   68
 66  \w     40.00  69.00   0.50    0.87    --   64.00  77.00  72.60   58
 67  \w     45.00  71.00   0.50    0.87    --   68.00  77.00  53.27   52
 68  \w     27.00  52.00   0.50    0.87    --   52.00  80.00  34.81   50
 69  \w     33.00  59.00   0.50    0.87    --   56.00  79.00  50.63   52
 70  \w     23.00  48.00   0.50    0.87    --   46.37  77.00   0.00   50
 71  \w     38.00  64.00   0.50    0.87    --   60.00  76.00 -28.22   52
 72  \w     37.00  63.00   0.50    0.87    --   60.00  78.00 -57.51   52
 73  \w     34.00  84.00   0.50    0.87    --   56.00  77.00 -86.14  100
 74  \w     34.00  65.00   0.50    0.87    --   56.00  72.00-174.08   62
 75  \w     36.00  65.00   0.50    0.87    --   60.00  80.00-132.32   58
 76  \w     16.00  41.00   0.50    0.87    --   44.00  90.00-158.71   50
 77  \w     15.00  40.00   0.50    0.87    --   44.00  88.00  37.51   50
 78  \w     26.00  54.00   0.50    0.87    --   52.00  82.00 122.66   56
 79  \w     37.00  69.00   0.50    0.64    --  108.56 -19.00 120.00   64
 80  \w     43.00  68.00   0.50    0.64    --  108.56 -37.00 150.00   50
 81  \w     16.00  92.00   0.50    0.87    --   46.37-126.00 133.00  152
 82  \w     92.00 117.00   0.50    0.64    --  108.56-126.00 133.00   50
 83  \w     58.00  87.00   0.50    0.64    --  108.56-126.00 133.00   58
 84  \w     73.00 104.00   0.50    0.64    --  108.56 -99.00 -30.00   62
 85  \w     94.00 132.00   0.50    0.64    --  108.56 -77.00 -60.00   76
 86  \w     75.00 130.00   0.50    0.64    --  108.56-144.00 -35.00  110
 87  \w     63.00  88.00   0.50    0.64    --  108.56 -77.00 -60.00   50
 88  \w     85.00 111.00   0.50    0.64    --  108.56 -57.00 -60.00   52
 89  \w     65.00 113.00   0.50    0.64    --  108.56-125.00-180.00   96
 90  \w     44.00 108.00   0.50    0.64    --  108.56 -99.00-180.00  128
 91  \w     37.00  76.00   0.50    0.64    --  108.56 -57.00 -60.00   78
 92  \w     41.00  66.00   0.50    0.64    --  108.56 -99.00 -30.00   50
 93  \w    -95.00 -48.00   0.50    0.87    --  -46.37 126.00-150.00   94
 94  \w    -38.00 -13.00   0.50    0.64    --  -84.50 126.00-150.00   50
 95  \w    -70.00 -45.00   0.50    0.87    --  -46.37 144.00  18.00   50
 96  \w   -121.00 -95.00   0.50    0.64    --  -84.50 144.00  18.00   52
 97  \w    -38.00 -13.00   0.50    0.87    --   12.00 131.00 163.89   50
;
_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      0.0106720000
_diffrn_orient_matrix_UB_12      0.0166358000
_diffrn_orient_matrix_UB_13      0.1375368000
_diffrn_orient_matrix_UB_21      0.0734455000
_diffrn_orient_matrix_UB_22      0.1565327000
_diffrn_orient_matrix_UB_23      -0.0203284000
_diffrn_orient_matrix_UB_31      -0.2058303000
_diffrn_orient_matrix_UB_32      0.0574063000
_diffrn_orient_matrix_UB_33      0.0088409000
_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  0.0438
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17206
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.086
_diffrn_reflns_theta_min         3.998
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.272
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    2.076
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.741
_refine_diff_density_min         -2.145
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0825P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2696
_reflns_number_total             2805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01525d6.cif
_cod_data_source_block           20201005-iprimmepy_et2o
_cod_depositor_comments
'Adding full bibliography for 7131620--7131623.cif.'
_cod_database_code               7131622
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Pt O C N H'
_chemical_oxdiff_usercomment     150K
_shelx_estimated_absorpt_t_max   0.462
_shelx_estimated_absorpt_t_min   0.262
_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 Ternary CH refined with riding coordinates:
 C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C7(H7), C10(H10), C11(H11)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_shelx_res_checksum              34731
_shelx_hkl_checksum              57844
_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 2.239
_oxdiff_exptl_absorpt_empirical_full_min 0.702