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_1565115
_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      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 93.110(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6705(15)
_cell_length_b                   13.9677(12)
_cell_length_c                   9.4774(8)
_cell_measurement_reflns_used    3627
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.250
_cell_measurement_theta_min      1.903
_cell_volume                     2203.5(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0382
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6374
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.903
_exptl_absorpt_coefficient_mu    0.195
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.198
_refine_ls_abs_structure_details
;
 Flack x determined using 974 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(5)
_refine_ls_extinction_coef       0.038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3627
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0839P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1611
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    0.826
_reflns_Friedel_fraction_max     0.827
_reflns_number_gt                2584
_reflns_number_total             3627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp1c06860_si_003.cif
_cod_data_source_block           cc
_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 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1565115
_shelxl_version_number           2014-1
_shelx_res_checksum              91995
_shelx_hkl_checksum              80728