One-dimensional infinite chain Ag(i) complex with high quantum yield and TADF property: prepared by metal ion adjustment
Sun, Zhen-Zhou; Hu, Fu-Zhen; Gao, Cheng-Jie; Mou, Wen-Long; Wang, Guo; Zhu, Ning; Pan, Xun; Li, Zhong-Feng; Han, Hong-Liang; Fu, Hongbing; Xin, Xiu-Lan; Dai, Lixiong; Jin, Qiong-Hua; Qiu, Qi-Ming; CrystEngComm 25 (2023) 5405–5412; doi:10.1039/D3CE00764B

data_7247276
_publ_section_title
;
 One-dimensional infinite chain Ag(i) complex with high quantum yield and
 TADF property: prepared by metal ion adjustment
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5405
_journal_page_last               5412
_journal_paper_doi               10.1039/D3CE00764B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C57 H44 Ag2 F6 N6 O6 P2 S2'
_chemical_formula_weight         1364.78
_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-2018/3
_audit_update_record
;
2022-09-09 deposited with the CCDC.	2023-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                80.807(3)
_cell_angle_beta                 89.307(3)
_cell_angle_gamma                89.793(5)
_cell_formula_units_Z            4
_cell_length_a                   13.589(3)
_cell_length_b                   18.550(4)
_cell_length_c                   24.627(5)
_cell_measurement_reflns_used    12344
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      28.233
_cell_measurement_theta_min      3.432
_cell_volume                     6128(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      118(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            69305
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.911
_exptl_absorpt_coefficient_mu    0.830
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_refine_diff_density_max         2.015
_refine_diff_density_min         -1.926
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1459
_refine_ls_number_reflns         24290
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+12.0884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17215
_reflns_number_total             24290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00764b2.cif
_cod_data_source_block           2_a_sq
_cod_depositor_comments
'Adding full bibliography for 7247275--7247277.cif.'
_cod_database_code               7247276
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              49240
_shelx_fab_checksum              83358