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_1570501
_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         'C24 H17 N3 O2 Pt, 0.5 H2 O'
_chemical_formula_sum            'C24 H18 N3 O2.5 Pt'
_chemical_formula_weight         583.50
_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   mixed
_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                 98.831(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.7626(16)
_cell_length_b                   5.0950(3)
_cell_length_c                   25.3909(13)
_cell_measurement_reflns_used    107691
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.513
_cell_measurement_theta_min      0.401
_cell_volume                     3804.6(4)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Pilatus3 CdTe 1M'
_diffrn_measurement_method       \w
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.4119
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            107691
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        14.308
_diffrn_reflns_theta_max         15.513
_diffrn_reflns_theta_min         0.401
_diffrn_source                   'BL02B1 beamline SPring-8'
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
PROCESS-AUTO (1998). Automatic Data Acquisition and Processing Package
for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         8758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0164P)^2^+10.4161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0519
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8620
_reflns_number_total             8758
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04564a2.cif
_cod_data_source_block           kk-1-1_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1570497--1570509.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H18 N3 O2.50 Pt'
_cod_database_code               1570501
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.632
_shelx_estimated_absorpt_t_max   0.850
_shelx_res_checksum              40606