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_1572355
_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                 94.798(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8407(12)
_cell_length_b                   10.2132(6)
_cell_length_c                   6.6271(4)
_cell_measurement_reflns_used    3573
_cell_measurement_temperature    180
_cell_measurement_theta_max      76.2250
_cell_measurement_theta_min      4.3350
_cell_volume                     1338.19(14)
_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      180
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_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    -69.00   9.00   0.50    3.11    --  -41.80  78.00-127.00  156
  2  \w    -55.00 -29.00   0.50    3.11    --  -41.80 -19.00-150.00   52
  3  \w    -86.00 -61.00   0.50    5.56    --  -84.50  78.00-127.00   50
  4  \w    -50.00  -6.00   0.50    5.56    --  -84.50  30.00  30.00   88
  5  \w    -97.00 -72.00   0.50    5.56    --  -84.50 -30.00 150.00   50
  6  \w   -113.00 -16.00   0.50    3.11    --  -41.80 -78.00 107.00  194
  7  \w     73.00 100.00   0.50    3.11    --   41.80 125.00-180.00   54
  8  \w     82.00 130.00   0.50    5.56    --  109.26  78.00-127.00   96
  9  \w    142.00 171.00   0.50    5.56    --  109.26  78.00-127.00   58
 10  \w    147.00 175.00   0.50    5.56    --  109.26  30.00 -30.00   56
 11  \w     96.00 134.00   0.50    5.56    --  109.26  30.00 -30.00   76
 12  \w     71.00 111.00   0.50    3.11    --   41.80 125.00 -60.00   80
 13  \w     72.00 110.00   0.50    3.11    --   41.80 125.00 150.00   76
 14  \w     31.00  65.00   0.50    5.56    --  109.26 -30.00 150.00   68
 15  \w     34.00  77.00   0.50    5.56    --  109.26 -45.00  90.00   86
 16  \w     63.00 136.00   0.50    5.56    --  109.26 -78.00 107.00  146
 17  \w     47.00  76.00   0.50    5.56    --  109.26 -45.00   0.00   58
 18  \w     36.00  62.00   0.50    5.56    --  109.26 -30.00 -30.00   52
 19  \w     31.00  56.00   0.50    5.56    --  109.26 -30.00 -60.00   50
 20  \w     38.00  76.00   0.50    5.56    --  109.26 -45.00 -30.00   76
 21  \w     33.00  61.00   0.50    5.56    --  109.26 -30.00  30.00   56
 22  \w     34.00  66.00   0.50    5.56    --  109.26 -30.00  90.00   64
 23  \w     40.00  65.00   0.50    5.56    --  109.26 -30.00 120.00   50
 24  \w     41.00  66.00   0.50    5.56    --  109.26 -45.00 150.00   50
 25  \w     35.00  69.00   0.50    5.56    --  109.26 -45.00-120.00   68
 26  \w     35.00  62.00   0.50    5.56    --  109.26 -30.00-180.00   54
 27  \w     35.00  62.00   0.50    5.56    --  109.26 -30.00-120.00   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      0.0151926000
_diffrn_orient_matrix_UB_12      -0.1261595000
_diffrn_orient_matrix_UB_13      -0.1152050000
_diffrn_orient_matrix_UB_21      0.0763122000
_diffrn_orient_matrix_UB_22      0.0200307000
_diffrn_orient_matrix_UB_23      0.0545352000
_diffrn_orient_matrix_UB_31      -0.0046202000
_diffrn_orient_matrix_UB_32      -0.0801045000
_diffrn_orient_matrix_UB_33      0.1953837000
_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  0.0402
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7017
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         4.473
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    22.655
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.126
_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    2.454
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.019
_refine_diff_density_max         2.746
_refine_diff_density_min         -2.721
_refine_diff_density_rms         0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0740
_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^)+(0.0338P)^2^+83.3451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2067
_reflns_number_total             2428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04497e2.cif
_cod_data_source_block           Pt-dFppy_180K
_cod_depositor_comments
'Adding full bibliography for 1572345--1572356.cif.'
_cod_database_code               1572355
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'K Pt C13 H6 N3 O F2'
_chemical_oxdiff_usercomment     180K
_shelx_estimated_absorpt_t_max   0.673
_shelx_estimated_absorpt_t_min   0.081
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(K1A)=Sof(O1A)=1-FVAR(1)
 Sof(K1)=Sof(O1)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C10(H10)
3.b Fitted hexagon refined as free rotating group:
 N1(C1,C2,C3,C4,C5), C11(C6,C7,C8,C9,C10)
;
_shelx_res_checksum              18659
_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 1.724
_oxdiff_exptl_absorpt_empirical_full_min 0.594