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_1570504
_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         'C22 H17 N3 O2 Pt, C20 H44 N, Cl'
_chemical_formula_sum            'C42 H61 Cl N4 O2 Pt'
_chemical_formula_weight         884.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.437(3)
_cell_length_b                   8.3346(12)
_cell_length_c                   22.655(4)
_cell_measurement_reflns_used    9737
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      35.27
_cell_measurement_theta_min      2.62
_cell_volume                     4047.7(11)
_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS Inc., 2019)'
_computing_data_collection
'Bruker Instrument Service V6.2.14 (Bruker AXS Inc., 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 7.391
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Incoatec Helios multilayered confocal mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            36622
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.564
_diffrn_reflns_theta_min         2.616
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.572
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.436
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.230
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.118(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         14700
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0835P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1420
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.885
_reflns_number_gt                12627
_reflns_number_total             14700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04564a2.cif
_cod_data_source_block           mo_211203_ymu_16_1_0m_d
_cod_depositor_comments
'Adding full bibliography for 1570497--1570509.cif.'
_cod_database_code               1570504
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.268
_shelx_estimated_absorpt_t_max   0.717
_shelx_res_checksum              14636