Organic emitter integrating aggregation-induced delayed fluorescence and room-temperature phosphorescence characteristics, and its application in time-resolved luminescence imaging.
Ni, Fan; Zhu, Zece; Tong, Xiao; Xie, Mingjuan; Zhao, Qiang; Zhong, Cheng; Zou, Yang; Yang, Chuluo; Chemical science 9 (2018) 6150–6155; doi:10.1039/c8sc01485j

data_1549623
_publ_section_title
;
 Organic emitter integrating aggregation-induced delayed fluorescence and
 room-temperature phosphorescence characteristics, and its application in
 time-resolved luminescence imaging.
;
_journal_issue                   28
_journal_name_full               'Chemical science'
_journal_page_first              6150
_journal_page_last               6155
_journal_paper_doi               10.1039/c8sc01485j
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C33 H22 N6 O7 Zn'
_chemical_formula_weight         679.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-06 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                100.001(2)
_cell_angle_beta                 99.774(2)
_cell_angle_gamma                99.056(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4399(14)
_cell_length_b                   11.3331(15)
_cell_length_c                   13.2139(18)
_cell_measurement_reflns_used    2182
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.30
_cell_measurement_theta_min      2.69
_cell_volume                     1488.9(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11605
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.258
_diffrn_reflns_theta_min         1.598
_exptl_absorpt_coefficient_mu    0.886
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0991P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3955
_reflns_number_total             5915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01485j2.cif
_cod_data_source_block           nf0194002a
_cod_depositor_comments
;

2019-03-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 1549621--1549623.cif.
;
_cod_original_formula_sum        'C66 H44 N12 O14 Zn2'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     1359.87
_cod_database_code               1549623
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              91909