Red aqueous room-temperature phosphorescence modulated by anion–π and intermolecular electronic coupling interactions
Liu, Fengbo; Yang, Hai; Sun, Dongdong; Gao, Fang; Zhang, Xiongzhi; Zhao, Zhiyong; Han, Xie; Liu, Simin; Chemical Science 13 (2022) 7247–7255; doi:10.1039/D1SC06503C

data_1567012
_publ_section_title
;
 Red aqueous room-temperature phosphorescence modulated by anion--\p and
 intermolecular electronic coupling interactions
;
_journal_issue                   24
_journal_name_full               'Chemical Science'
_journal_page_first              7247
_journal_page_last               7255
_journal_paper_doi               10.1039/D1SC06503C
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C72 H108 Br2 I2 N36 O36'
_chemical_formula_weight         2467.56
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-30 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.151(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3431(18)
_cell_length_b                   16.633(2)
_cell_length_c                   20.226(3)
_cell_measurement_reflns_used    9660
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      56.92
_cell_measurement_theta_min      3.56
_cell_volume                     4787.8(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65954
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_min         1.648
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       Block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.989
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         9738
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0249P)^2^+9.5936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9313
_reflns_number_total             9738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc06503c2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 1567012--1567013.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1567012
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.741
_shelx_estimated_absorpt_t_max   0.741
_shelx_res_checksum              40317