Manipulating the Position of Triplet Chromophores To Achieve a Dynamic Photoactivated Ultralong Organic Phosphorescence Effect
Wu, Ni; Xiao, Hui; Lou, Yuheng; Han, Mingxi; Guo, Zhiyong; Zhan, Hongbing; The Journal of Physical Chemistry C 125 (2021) 22848–22855; doi:10.1021/acs.jpcc.1c06860

data_1565117
_publ_section_title
;
 Manipulating the Position of Triplet Chromophores To Achieve a Dynamic
 Photoactivated Ultralong Organic Phosphorescence Effect
;
_journal_issue                   41
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              22848
_journal_page_last               22855
_journal_paper_doi               10.1021/acs.jpcc.1c06860
_journal_volume                  125
_journal_year                    2021
_chemical_formula_moiety         'C30 H19 Cl N2'
_chemical_formula_sum            'C30 H19 Cl N2'
_chemical_formula_weight         442.92
_chemical_melting_point          ?
_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-2017/1
_cell_angle_alpha                89.104(3)
_cell_angle_beta                 88.444(3)
_cell_angle_gamma                81.598(3)
_cell_formula_units_Z            6
_cell_length_a                   9.2679(8)
_cell_length_b                   14.4507(11)
_cell_length_c                   25.754(2)
_cell_measurement_reflns_used    12021
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.072
_cell_measurement_theta_min      0.791
_cell_volume                     3410.7(5)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.1000
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            45910
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.072
_diffrn_reflns_theta_max         25.072
_diffrn_reflns_theta_min         0.791
_exptl_absorpt_coefficient_mu    0.189
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       lump
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         12021
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0642
_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^)+(0.0476P)^2^+1.2482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6490
_reflns_number_total             12021
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp1c06860_si_002.cif
_cod_data_source_block           gzy26_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

2022-03-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C90 H57 Cl3 N6'
_cod_original_formula_weight         1328.76
_cod_original_formula_moiety         'C90 H57 Cl3 N6'
_cod_original_formula_units_Z            2
_cod_database_code               1565117
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              91537
_shelx_hkl_checksum              31933