Enhanced solid-state phosphorescence of organoplatinum π-systems by ion-pairing assembly.
Haketa, Yohei; Komatsu, Kaifu; Sei, Hiroi; Imoba, Hiroki; Ota, Wataru; Sato, Tohru; Murakami, Yu; Tanaka, Hiroki; Yasuda, Nobuhiro; Tohnai, Norimitsu; Maeda, Hiromitsu; Chemical science 15 (2024) 964–973; doi:10.1039/d3sc04564a

data_1570497
_publ_section_title
;
 Enhanced solid-state phosphorescence of organoplatinum &#x3c0;-systems by
 ion-pairing assembly.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              964
_journal_page_last               973
_journal_paper_doi               10.1039/d3sc04564a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C23 H19 N3 O3 Pt, C H2 Cl2 '
_chemical_formula_sum            'C24 H21 Cl2 N3 O3 Pt'
_chemical_formula_weight         665.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-15 deposited with the CCDC.	2023-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.074(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.7245(4)
_cell_length_b                   8.15100(10)
_cell_length_c                   27.6097(5)
_cell_measurement_reflns_used    47607
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      74.2800
_cell_measurement_theta_min      2.3170
_cell_volume                     4647.79(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            56421
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.994
_diffrn_reflns_theta_max         66.994
_diffrn_reflns_theta_min         2.275
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    13.681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.631
_refine_diff_density_min         -3.522
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         8254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+53.2769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8028
_reflns_number_total             8254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04564a2.cif
_cod_data_source_block           200916maeda3_rev
_cod_depositor_comments
'Adding full bibliography for 1570497--1570509.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1570497
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.171
_shelx_estimated_absorpt_t_max   0.875
_shelx_res_checksum              77928