Thermo-responsive emission induced by different delocalized excited-states in isomorphous Pd(ii) and Pt(ii) one-dimensional chains.
Saito, Tomoya; Yoshida, Masaki; Segawa, Kaito; Saito, Daisuke; Takayama, Junichi; Hiura, Satoshi; Murayama, Akihiro; Lakshan, Nishshanka M.; Sameera, W. M. C.; Kobayashi, Atsushi; Kato, Masako; Chemical science 15 (2024) 14497–14505; doi:10.1039/d4sc04497e

data_1572353
_publ_section_title
;
 Thermo-responsive emission induced by different delocalized
 excited-states in isomorphous Pd(ii) and Pt(ii) one-dimensional chains.
;
_journal_issue                   35
_journal_name_full               'Chemical science'
_journal_page_first              14497
_journal_page_last               14505
_journal_paper_doi               10.1039/d4sc04497e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C13 H6 F2 K N3 O Pt'
_chemical_formula_sum            'C13 H8 F2 K N3 O Pt'
_chemical_formula_weight         494.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-05-24 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.710(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8515(6)
_cell_length_b                   10.2075(3)
_cell_length_c                   6.5701(2)
_cell_measurement_reflns_used    15457
_cell_measurement_temperature    100
_cell_measurement_theta_max      77.1900
_cell_measurement_theta_min      4.3190
_cell_volume                     1326.83(7)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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     22.00 118.00   0.50    4.47    --   41.80  37.00   0.00  192
  2  \w     90.00 115.00   0.50    4.47    --   41.80  77.00 -90.00   50
  3  \w     60.00 114.00   0.50    4.47    --   41.80 144.00 -74.00  108
  4  \w    116.00 141.00   0.50    8.75    --  111.75 144.00 -74.00   50
  5  \w    120.00 177.00   0.50    8.75    --  111.75 125.00-120.00  114
  6  \w    145.00 178.00   0.50    8.75    --  111.75  77.00 -90.00   66
  7  \w    152.00 177.00   0.50    8.75    --  111.75  77.00 -60.00   50
  8  \w    148.00 176.00   0.50    8.75    --  111.75  77.00   0.00   56
  9  \w    139.00 165.00   0.50    8.75    --  111.75  61.00 -60.00   52
 10  \w    144.00 175.00   0.50    8.75    --  111.75  30.00   0.00   62
 11  \w    136.00 166.00   0.50    8.75    --  111.75  77.00  60.00   60
 12  \w    136.00 161.00   0.50    8.75    --  111.75  61.00   0.00   50
 13  \w    141.00 167.00   0.50    8.75    --  111.75  61.00 -30.00   52
 14  \w    123.00 176.00   0.50    8.75    --  111.75  30.00 -60.00  106
 15  \w    141.00 177.00   0.50    8.75    --  111.75  77.00-120.00   72
 16  \w    123.00 159.00   0.50    8.75    --  111.75  61.00-180.00   72
 17  \w     89.00 145.00   0.50    8.75    --  111.75  61.00-120.00  112
 18  \w     88.00 152.00   0.50    8.75    --  111.75  61.00 -90.00  128
 19  \w    128.00 172.00   0.50    8.75    --  111.75  77.00 -30.00   88
 20  \w    124.00 177.00   0.50    8.75    --  111.75  61.00  30.00  106
 21  \w    138.00 171.00   0.50    8.75    --  111.75 125.00  90.00   66
 22  \w    145.00 171.00   0.50    8.75    --  111.75 125.00  60.00   52
 23  \w    128.00 174.00   0.50    8.75    --  111.75  77.00 150.00   92
 24  \w    141.00 173.00   0.50    8.75    --  111.75  30.00 120.00   64
 25  \w    123.00 149.00   0.50    8.75    --  111.75  45.00  90.00   52
 26  \w    123.00 149.00   0.50    8.75    --  111.75  61.00  60.00   52
 27  \w    112.00 178.00   0.50    8.75    --  111.75  30.00  60.00  132
 28  \w    126.00 157.00   0.50    8.75    --  111.75 -15.00 -60.00   62
 29  \w     90.00 130.00   0.50    8.75    --  111.75  61.00 -60.00   80
 30  \w     89.00 132.00   0.50    8.75    --  111.75  61.00   0.00   86
 31  \w     88.00 115.00   0.50    8.75    --  111.75  77.00 -30.00   54
 32  \w     86.00 127.00   0.50    8.75    --  111.75  77.00  30.00   82
 33  \w     83.00 143.00   0.50    8.75    --  111.75  77.00   0.00  120
 34  \w     90.00 130.00   0.50    8.75    --  111.75  61.00  90.00   80
 35  \w     92.00 117.00   0.50    8.75    --  111.75  45.00  90.00   50
 36  \w     89.00 114.00   0.50    8.75    --  111.75  61.00  30.00   50
 37  \w     84.00 109.00   0.50    8.75    --  111.75  77.00  60.00   50
 38  \w     92.00 117.00   0.50    8.75    --  111.75  61.00  60.00   50
 39  \w     93.00 138.00   0.50    8.75    --  111.75  30.00   0.00   90
 40  \w     83.00 132.00   0.50    8.75    --  111.75  77.00 -60.00   98
 41  \w     90.00 117.00   0.50    8.75    --  111.75  61.00 -30.00   54
 42  \w     83.00 120.00   0.50    8.75    --  111.75  77.00 -90.00   74
 43  \w     89.00 163.00   0.50    8.75    --  111.75  61.00-150.00  148
 44  \w     85.00 116.00   0.50    8.75    --  111.75  77.00-180.00   62
 45  \w     88.00 114.00   0.50    8.75    --  111.75  61.00-180.00   52
 46  \w     84.00 126.00   0.50    8.75    --  111.75  77.00-120.00   84
 47  \w     83.00 129.00   0.50    8.75    --  111.75  77.00-150.00   92
 48  \w     43.00  76.00   0.50    8.75    --  111.75 -45.00  30.00   66
 49  \w     97.00 133.00   0.50    8.75    --  111.75 -66.00   0.28   72
 50  \w     79.00 117.00   0.50    8.75    --  111.75-126.00  39.00   76
 51  \w     88.00 117.00   0.50    8.75    --  111.75-125.00   0.00   58
 52  \w     84.00 110.00   0.50    8.75    --  111.75 -85.00 -89.55   52
 53  \w     87.00 114.00   0.50    8.75    --  111.75 -77.00 -60.00   54
 54  \w    106.00 131.00   0.50    8.75    --  111.75-144.00-128.00   50
 55  \w     87.00 117.00   0.50    8.75    --  111.75-125.00-180.00   60
 56  \w     78.00 111.00   0.50    8.75    --  111.75-125.00-150.00   66
 57  \w     56.00  81.00   0.50    8.75    --  111.75-125.00-180.00   50
 58  \w     39.00  65.00   0.50    8.75    --  111.75-125.00-150.00   52
 59  \w     46.00  95.00   0.50    8.75    --  111.75 -94.00-180.00   98
 60  \w     54.00 114.00   0.50    8.75    --  111.75-125.00 -96.59  120
 61  \w     58.00  84.00   0.50    8.75    --  111.75 -77.00 -60.00   52
 62  \w     63.00 110.00   0.50    8.75    --  111.75-125.00 -60.00   94
 63  \w     80.00 106.00   0.50    8.75    --  111.75 -77.00  30.00   52
 64  \w     58.00 110.00   0.50    8.75    --  111.75-125.00  90.00  104
 65  \w     67.00 111.00   0.50    8.75    --  111.75-125.00 150.00   88
 66  \w     79.00 105.00   0.50    8.75    --  111.75 -73.00 179.72   52
 67  \w     50.00 113.00   0.50    8.75    --  111.75-125.00  60.00  126
 68  \w     51.00  77.00   0.50    8.75    --  111.75 -66.00   0.28   52
 69  \w     39.00  64.00   0.50    8.75    --  111.75-125.00   0.00   50
 70  \w     39.00  89.00   0.50    8.75    --  111.75-125.00 -30.00  100
 71  \w     63.00 103.00   0.50    4.47    --   41.80-144.00-128.00   80
 72  \w     39.00  66.00   0.50    8.75    --  111.75 -85.00 -89.55   54
 73  \w     49.00 107.00   0.50    8.75    --  111.75 -94.00-120.00  116
 74  \w     40.00  76.00   0.50    8.75    --  111.75 -44.00  11.49   72
 75  \w     34.00 110.00   0.50    8.75    --  111.75 -15.00 -60.00  152
 76  \w     84.00 123.00   0.50    8.75    --  111.75  77.00  90.00   78
 77  \w     83.00 109.00   0.50    8.75    --  111.75  77.00 150.00   52
 78  \w     83.00 161.00   0.50    8.75    --  111.75  77.00 120.00  156
 79  \w     88.00 114.00   0.50    8.75    --  111.75 125.00  90.00   52
 80  \w     70.00 125.00   0.50    8.75    --  111.75 126.00 116.00  110
 81  \w     73.00 133.00   0.50    8.75    --  111.75 125.00  60.00  120
 82  \w     71.00 114.00   0.50    4.47    --   41.80  77.00 120.00   86
 83  \w     90.00 116.00   0.50    8.75    --  111.75  30.00 120.00   52
 84  \w     39.00  64.00   0.50    8.75    --  111.75 -30.00  30.00   50
 85  \w     36.00  61.00   0.50    8.75    --  111.75 -30.00  90.00   50
 86  \w     43.00  68.00   0.50    8.75    --  111.75 -77.00  30.00   50
 87  \w     33.00  59.00   0.50    8.75    --  111.75 -30.00 -60.00   52
 88  \w     34.00  61.00   0.50    8.75    --  111.75 -30.00 -90.00   54
 89  \w     13.00  87.00   0.50    4.47    --   41.80-126.00  39.00  148
 90  \w     42.00  77.00   0.50    8.75    --  111.75 -73.00 179.72   70
 91  \w     21.00  90.00   0.50    4.47    --   41.80  57.00 120.00  138
 92  \w     18.00  67.00   0.50    4.47    --   41.80  77.00  90.00   98
 93  \w     13.00  69.00   0.50    4.47    --   41.80  77.00  30.00  112
 94  \w     18.00  65.00   0.50    4.47    --   41.80  77.00 120.00   94
 95  \w     14.00  57.00   0.50    4.47    --   41.80  77.00 -60.00   86
 96  \w     14.00  64.00   0.50    4.47    --   41.80  77.00 -90.00  100
 97  \w     21.00 108.00   0.50    4.47    --   41.80  57.00-120.00  174
 98  \w     13.00  76.00   0.50    4.47    --   41.80  77.00-180.00  126
 99  \w    -71.00 -36.00   0.50    4.47    --  -41.80 144.00 -74.00   70
100  \w   -105.00 -78.00   0.50    4.47    --  -41.80 144.00 -74.00   54
101  \w    -80.00 -55.00   0.50    8.75    --  -84.50 -77.00 -60.00   50
102  \w    -81.00 -55.00   0.50    8.75    --  -84.50 -77.00   0.00   52
103  \w    -79.00 -53.00   0.50    8.75    --  -84.50 -82.00 -29.75   52
104  \w    -84.00 -54.00   0.50    8.75    --  -84.50 -81.00 -90.34   60
105  \w    -82.00 -53.00   0.50    8.75    --  -84.50 -82.00-142.46   58
106  \w    -81.00 -55.00   0.50    8.75    --  -84.50 -77.00-180.00   52
107  \w    -81.00 -56.00   0.50    8.75    --  -84.50 -75.00-133.28   50
108  \w    -89.00 -58.00   0.50    8.75    --  -84.50 -70.00 -81.97   62
109  \w    -88.00 -63.00   0.50    8.75    --  -84.50 -60.00 -39.22   50
110  \w    -87.00 -53.00   0.50    8.75    --  -84.50 -83.00  22.58   68
111  \w    -80.00 -55.00   0.50    8.75    --  -84.50 -78.00  79.90   50
112  \w    -80.00 -55.00   0.50    8.75    --  -84.50 -77.00 120.00   50
113  \w    -82.00 -56.00   0.50    8.75    --  -84.50 -78.00 171.14   52
114  \w    -88.00 -58.00   0.50    8.75    --  -84.50 -70.00 126.32   60
115  \w    -79.00 -53.00   0.50    8.75    --  -84.50 -83.00  70.72   52
116  \w    -82.00 -57.00   0.50    8.75    --  -84.50 -77.00  90.00   50
117  \w   -101.00 -55.00   0.50    8.75    --  -84.50 -77.00 150.00   92
118  \w   -110.00 -63.00   0.50    8.75    --  -84.50 -59.00  79.33   94
119  \w    -85.00 -60.00   0.50    8.75    --  -84.50 -77.00  30.00   50
120  \w   -115.00 -53.00   0.50    8.75    --  -84.50 -83.00  49.26  124
121  \w    -89.00 -63.00   0.50    4.47    --  -41.80-144.00-128.00   52
122  \w   -102.00 -59.00   0.50    8.75    --  -84.50 -70.00-179.04   86
123  \w   -132.00-107.00   0.50    8.75    --  -84.50-144.00-128.00   50
124  \w   -143.00 -97.00   0.50    8.75    --  -84.50 -77.00 -60.00   92
125  \w   -138.00-113.00   0.50    8.75    --  -84.50-126.00  39.00   50
126  \w   -151.00-121.00   0.50    8.75    --  -84.50 -77.00 120.00   60
127  \w   -143.00-118.00   0.50    8.75    --  -84.50 -59.00  79.33   50
128  \w   -139.00-113.00   0.50    8.75    --  -84.50 -77.00 150.00   52
129  \w   -143.00-117.00   0.50    8.75    --  -84.50 -82.00 -29.75   52
130  \w   -131.00 -54.00   0.50    8.75    --  -84.50 -80.00-104.28  154
131  \w    -96.00 -26.00   0.50    4.47    --  -41.80 126.00 116.00  140
132  \w    -89.00 -64.00   0.50    8.75    --  -84.50 126.00 116.00   50
133  \w    -99.00 -74.00   0.50    8.75    --  -84.50 144.00 -74.00   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      -0.0158855000
_diffrn_orient_matrix_UB_12      -0.1253599000
_diffrn_orient_matrix_UB_13      0.1174908000
_diffrn_orient_matrix_UB_21      -0.0760135000
_diffrn_orient_matrix_UB_22      0.0202803000
_diffrn_orient_matrix_UB_23      -0.0589001000
_diffrn_orient_matrix_UB_31      0.0056685000
_diffrn_orient_matrix_UB_32      -0.0815544000
_diffrn_orient_matrix_UB_33      -0.1951662000
_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  0.0717
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            34827
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         4.470
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    22.849
_exptl_absorpt_correction_T_max  0.553
_exptl_absorpt_correction_T_min  0.076
_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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.475
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.047
_refine_diff_density_max         3.145
_refine_diff_density_min         -3.703
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2418
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+84.3358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2257
_reflns_number_total             2418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04497e2.cif
_cod_data_source_block           Pt-dFppy_100K
_cod_depositor_comments
'Adding full bibliography for 1572345--1572356.cif.'
_cod_database_code               1572353
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'K Pt C13 H8 N3 O F2'
_chemical_oxdiff_usercomment     100K
_shelx_estimated_absorpt_t_max   0.413
_shelx_estimated_absorpt_t_min   0.062
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
N3 \\sim C13: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
N2 \\sim C12: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
3. Rigid body (RIGU) restrains
 N3, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(K1A)=Sof(O1A)=1-FVAR(1)
 Sof(K1)=Sof(O1)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C3(H3), C2(H2), C10(H10), C8(H8)
5.b Fitted hexagon refined as free rotating group:
 C1(N1,C5,C4,C3,C2), C11(C10,C9,C8,C7,C6)
;
_shelx_res_checksum              12700
_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 2.544
_oxdiff_exptl_absorpt_empirical_full_min 0.478