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_7131621
_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         'C15 H17 N5 Pt'
_chemical_formula_sum            'C15 H17 N5 Pt'
_chemical_formula_weight         462.42
_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                88.898(3)
_cell_angle_beta                 84.088(3)
_cell_angle_gamma                87.195(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9511(2)
_cell_length_b                   9.3228(3)
_cell_length_c                   11.6052(4)
_cell_measurement_reflns_used    5644
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.8020
_cell_measurement_theta_min      3.8490
_cell_volume                     747.09(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.981
_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   -117.00 -91.00   0.50    0.13    --  -45.75-121.00 122.00   52
  2  \w    -71.00 -45.00   0.50    0.13    --  -45.75 121.00-154.00   52
  3  \w   -108.00 -50.00   0.50    0.13    --  -45.75 151.00   5.00  116
  4  \w   -104.00 -79.00   0.50    0.13    --  -45.75-151.00 -37.00   50
  5  \w     77.00 113.00   0.50    0.13    --   45.75 121.00-154.00   72
  6  \w     87.00 112.00   0.50    0.13    --   45.75 151.00   5.00   50
  7  \w     45.00  72.00   0.50    0.13    --   45.75-121.00 122.00   54
  8  \w   -103.00 -78.00   0.50    0.12    --  -84.50 151.00   5.00   50
  9  \w   -118.00 -84.00   0.50    0.12    --  -84.50-151.00 -37.00   68
 10  \w    -86.00 -61.00   0.50    0.12    --  -84.50 121.00-154.00   50
 11  \w     84.00 126.00   0.50    0.12    --  107.31-151.00 -37.00   84
 12  \w     36.00  61.00   0.50    0.12    --  107.31-151.00 -37.00   50
 13  \w     70.00 108.00   0.50    0.12    --  107.31-121.00 122.00   76
 14  \w    101.00 126.00   0.50    0.12    --  107.31 121.00-154.00   50
 15  \w     87.00 112.00   0.50    0.12    --  107.31 151.00   5.00   50
 16  \w   -118.00 -70.00   0.50    0.13    --  -45.75-125.00  90.00   96
 17  \w     23.00  94.00   0.50    0.13    --   45.75  77.00 -90.00  142
 18  \w     66.00  91.00   0.50    0.13    --   45.75-151.00 -37.00   50
 19  \w     74.00 118.00   0.50    0.13    --   45.75 125.00-180.00   88
 20  \w    -27.00  61.00   0.50    0.13    --   45.75 -37.00 120.00  176
 21  \w   -155.00 -71.00   0.50    0.12    --  -84.50 -45.00-180.00  168
 22  \w     36.00  68.00   0.50    0.12    --  107.31 -61.00 -90.00   64
 23  \w     33.00  63.00   0.50    0.12    --  107.31 -30.00 -90.00   60
 24  \w     36.00  65.00   0.50    0.12    --  107.31 -30.00-120.00   58
 25  \w     35.00  66.00   0.50    0.12    --  107.31 -45.00  60.00   62
 26  \w     38.00 117.00   0.50    0.12    --  107.31-125.00-150.00  158
 27  \w     64.00  98.00   0.50    0.12    --  107.31 -94.00  90.00   68
 28  \w     72.00 178.00   0.50    0.12    --  107.31 125.00 150.00  212
 29  \w     34.00  66.00   0.50    0.12    --  107.31 -30.00-180.00   64
 30  \w     35.00  66.00   0.50    0.12    --  107.31 -30.00-150.00   62
 31  \w     35.00  62.00   0.50    0.12    --  107.31 -30.00  60.00   54
 32  \w     39.00  65.00   0.50    0.12    --  107.31 -30.00 -60.00   52
 33  \w     38.00  71.00   0.50    0.12    --  107.31 -45.00 150.00   66
 34  \w     35.00  71.00   0.50    0.12    --  107.31 -15.00 -90.00   72
 35  \w     80.00 122.00   0.50    0.12    --  107.31 -15.00 -90.00   84
 36  \w     67.00 107.00   0.50    0.12    --  107.31 -94.00 -60.00   80
 37  \w     39.00  65.00   0.50    0.12    --  107.31 -45.00  30.00   52
 38  \w     52.00  78.00   0.50    0.12    --  107.31 -94.00-120.00   52
 39  \w     48.00  90.00   0.50    0.12    --  107.31 -94.00   0.00   84
 40  \w     33.00  58.00   0.50    0.12    --  107.31 -30.00  90.00   50
 41  \w     52.00  77.00   0.50    0.12    --  107.31 -45.00-150.00   50
 42  \w     39.00  65.00   0.50    0.12    --  107.31 -30.00   0.00   52
 43  \w     36.00  63.00   0.50    0.12    --  107.31 -45.00  90.00   54
;
_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      -0.0321892000
_diffrn_orient_matrix_UB_12      -0.0237095000
_diffrn_orient_matrix_UB_13      -0.1274818000
_diffrn_orient_matrix_UB_21      -0.2146976000
_diffrn_orient_matrix_UB_22      -0.0268758000
_diffrn_orient_matrix_UB_23      0.0367568000
_diffrn_orient_matrix_UB_31      -0.0512343000
_diffrn_orient_matrix_UB_32      0.1615344000
_diffrn_orient_matrix_UB_33      -0.0145499000
_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  0.0433
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8006
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.084
_diffrn_reflns_theta_min         3.830
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    17.568
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.573
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.485
_refine_diff_density_min         -3.357
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0889P)^2^+1.1151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2812
_reflns_number_total             2897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01525d6.cif
_cod_data_source_block           211026_pt-tbu
_cod_depositor_comments
'Adding full bibliography for 7131620--7131623.cif.'
_cod_database_code               7131621
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Pt C N O H'
_chemical_oxdiff_usercomment     150K
_shelx_estimated_absorpt_t_max   0.474
_shelx_estimated_absorpt_t_min   0.273
_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:
 C7(H7), C4(H4), C10(H10), C11(H11), C3(H3)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              95830
_shelx_hkl_checksum              69993
_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 2.467
_oxdiff_exptl_absorpt_empirical_full_min 0.509