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_1570507
_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
'C44 H28 Au N4, 2(C24 H17 N3 O2 Pt), 4(C H2 Cl2), Cl'
_chemical_formula_sum            'C96 H70 Au Cl9 N10 O4 Pt2'
_chemical_formula_weight         2333.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                62.469(2)
_cell_angle_beta                 72.9050(10)
_cell_angle_gamma                86.3260(10)
_cell_formula_units_Z            2
_cell_length_a                   13.5379(2)
_cell_length_b                   18.5737(3)
_cell_length_c                   19.8643(3)
_cell_measurement_reflns_used    36422
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      72.6790
_cell_measurement_theta_min      2.6210
_cell_volume                     4218.34(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 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55062
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        66.991
_diffrn_reflns_theta_max         66.991
_diffrn_reflns_theta_min         2.628
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    12.397
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.50197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_description       prism
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.401
_refine_diff_density_min         -1.704
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1186
_refine_ls_number_reflns         14533
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0737P)^2^+8.2105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12545
_reflns_number_total             14533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04564a2.cif
_cod_data_source_block           200916maeda2
_cod_depositor_comments
'Adding full bibliography for 1570497--1570509.cif.'
_cod_original_cell_volume        4218.34(13)
_cod_database_code               1570507
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.637
_shelx_estimated_absorpt_t_max   0.886
_shelx_res_checksum              31761