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_7131620
_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         '0.5(C24 H22 N10 Pt2), 0.5(C2 H8 O2)'
_chemical_formula_sum            'C13 H15 N5 O Pt'
_chemical_formula_weight         452.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-19
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4912(6)
_cell_length_b                   18.9552(8)
_cell_length_c                   6.5717(4)
_cell_measurement_reflns_used    1942
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.7810
_cell_measurement_theta_min      3.9020
_cell_volume                     1431.43(13)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_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                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.944
_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     35.00 115.00   0.50    3.18    --   46.37  72.00 -37.00  160
  2  \w    -85.00 -54.00   0.50    2.74    --  -84.50  50.00 169.00   62
  3  \w     51.00  87.00   0.50    2.74    --  108.56-116.00 -50.00   72
  4  \w     88.00 142.00   0.50    2.74    --  108.56  72.00 -37.00  108
  5  \w   -117.00 -77.00   0.50    3.18    --  -46.37-125.00 150.00   80
  6  \w     79.00 115.00   0.50    3.18    --   46.37 125.00 150.00   72
  7  \w    -54.00 -17.00   0.50    2.74    --  -84.50  37.00 -30.00   74
  8  \w     35.00  66.00   0.50    2.74    --  108.56 -37.00 -30.00   62
  9  \w     37.00  62.00   0.50    2.74    --  108.56 -37.00  90.00   50
 10  \w     36.00  63.00   0.50    2.74    --  108.56 -37.00 -90.00   54
 11  \w     43.00  75.00   0.50    2.74    --  108.56 -19.00-180.00   64
 12  \w     36.00  61.00   0.50    2.74    --  108.56 -37.00-180.00   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      0.0092717000
_diffrn_orient_matrix_UB_12      -0.0799675000
_diffrn_orient_matrix_UB_13      -0.0393447000
_diffrn_orient_matrix_UB_21      -0.0821683000
_diffrn_orient_matrix_UB_22      0.0072371000
_diffrn_orient_matrix_UB_23      -0.1840951000
_diffrn_orient_matrix_UB_31      0.1056500000
_diffrn_orient_matrix_UB_32      0.0127740000
_diffrn_orient_matrix_UB_33      -0.1393468000
_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     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4024
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.072
_diffrn_reflns_theta_min         3.847
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.372
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.670
_refine_diff_density_min         -1.986
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1457
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0510
_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^)+(0.1143P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1216
_reflns_number_total             1457
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01525d6.cif
_cod_data_source_block           me-me_meoh
_cod_depositor_comments
'Adding full bibliography for 7131620--7131623.cif.'
_cod_database_code               7131620
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Pt N5 C13 O H15'
_chemical_oxdiff_usercomment     150K
_shelx_estimated_absorpt_t_max   0.710
_shelx_estimated_absorpt_t_min   0.261
_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, All O(H) groups
2. Restrained distances
 H1-N1
 1.95 with sigma of 0.02
3. Others
 Fixed Sof: H12B(0.5) H12C(0.5) H1(0.5) H6B(0.5) H6C(0.5) H13A(0.5) H13B(0.5)
 H13C(0.5)
4.a Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C6(H6A,H6B,H6C)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C3(H3), C10(H10), C4(H4)
4.c Tetrahedral OH refined with riding coordinates:
 O1(H1)
4.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_shelx_res_checksum              18637
_shelx_hkl_checksum              23743
_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 1.608
_oxdiff_exptl_absorpt_empirical_full_min 0.661