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_1572354
_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                 94.742(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8126(14)
_cell_length_b                   10.2058(8)
_cell_length_c                   6.6070(4)
_cell_measurement_reflns_used    1953
_cell_measurement_temperature    150
_cell_measurement_theta_max      74.9190
_cell_measurement_theta_min      4.3200
_cell_volume                     1331.39(16)
_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      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_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    -27.00  70.00   0.50    4.22    --   42.05 -77.00 107.00  194
  2  \w     13.00  96.00   0.50    4.22    --   42.05  77.00-125.00  166
  3  \w    -86.00 -61.00   0.50    0.47    --  -84.50  77.00-125.00   50
  4  \w    123.00 149.00   0.50    0.47    --  108.01  77.00-125.00   52
  5  \w     80.00 106.00   0.50    0.47    --  108.01  77.00-125.00   52
  6  \w   -115.00 -73.00   0.50    4.22    --  -42.05-125.00-120.00   84
  7  \w    -76.00 -24.00   0.50    0.47    --  -84.50  45.00-120.00  104
  8  \w    -48.00  -7.00   0.50    0.47    --  -84.50  30.00  90.00   82
  9  \w     36.00  65.00   0.50    0.47    --  108.01 -30.00 150.00   58
 10  \w     32.00  60.00   0.50    0.47    --  108.01 -30.00  30.00   56
 11  \w     40.00  66.00   0.50    0.47    --  108.01 -30.00-120.00   52
 12  \w     31.00  65.00   0.50    0.47    --  108.01 -30.00  90.00   68
 13  \w     35.00  66.00   0.50    0.47    --  108.01 -30.00 -60.00   62
 14  \w     34.00  62.00   0.50    0.47    --  108.01 -30.00-180.00   56
 15  \w     45.00  70.00   0.50    0.47    --  108.01 -45.00-120.00   50
 16  \w     49.00  78.00   0.50    0.47    --  108.01 -45.00 -30.00   58
 17  \w     35.00  75.00   0.50    0.47    --  108.01 -45.00  90.00   80
 18  \w     30.00  65.00   0.50    0.47    --  108.01 -30.00-150.00   70
 19  \w     34.00  65.00   0.50    0.47    --  108.01 -30.00 120.00   62
 20  \w     37.00 106.00   0.50    0.47    --  108.01 -94.00 -30.00  138
 21  \w     32.00  57.00   0.50    0.47    --  108.01 -45.00 150.00   50
 22  \w     86.00 121.00   0.50    0.47    --  108.01  45.00 120.00   70
 23  \w    126.00 151.00   0.50    0.47    --  108.01  45.00 120.00   50
 24  \w    108.00 135.00   0.50    0.47    --  108.01 -77.00 107.00   54
 25  \w     62.00  88.00   0.50    0.47    --  108.01 -77.00 107.00   52
;
_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      -0.0156729000
_diffrn_orient_matrix_UB_12      -0.1254043000
_diffrn_orient_matrix_UB_13      0.1174191000
_diffrn_orient_matrix_UB_21      -0.0761911000
_diffrn_orient_matrix_UB_22      0.0195830000
_diffrn_orient_matrix_UB_23      -0.0581567000
_diffrn_orient_matrix_UB_31      0.0056122000
_diffrn_orient_matrix_UB_32      -0.0817741000
_diffrn_orient_matrix_UB_33      -0.1938922000
_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  0.0464
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6945
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         4.479
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    22.771
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.303
_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    2.467
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.036
_refine_diff_density_max         4.516
_refine_diff_density_min         -3.461
_refine_diff_density_rms         0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2412
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0828
_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^)+(0.1000P)^2^+70.1661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2290
_refine_ls_wR_factor_ref         0.2385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1710
_reflns_number_total             2412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04497e2.cif
_cod_data_source_block           Pt-dFppy_150K
_cod_depositor_comments
'Adding full bibliography for 1572345--1572356.cif.'
_cod_database_code               1572354
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'K Pt C H N O F'
_chemical_oxdiff_usercomment     150K
_shelx_estimated_absorpt_t_max   0.494
_shelx_estimated_absorpt_t_min   0.077
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C12 \\sim N2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
3. Rigid body (RIGU) restrains
 C11, C10, C9, C8, C7, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(K3)=Sof(O1A)=1-FVAR(1)
 Sof(K1)=Sof(O1)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2), C1(H1), C10(H10), C8(H8)
5.b Fitted hexagon refined as free rotating group:
 N1(C5,C4,C3,C2,C1), C10(C9,C8,C7,C6,C11)
;
_shelx_res_checksum              11176
_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 1.535
_oxdiff_exptl_absorpt_empirical_full_min 0.596