One-dimensional π–π stacking induces highly efficient pure organic room-temperature phosphorescence and ternary-emission single-molecule white light
Wen, Yating; Liu, Haichao; Zhang, Shitong; Gao, Yu; Yan, Yan; Yang, Bing; Journal of Materials Chemistry C 7 (2019) 12502–; doi:10.1039/C9TC04580E

data_7238013
_publ_section_title
;
 One-dimensional \p--\p stacking induces highly efficient pure organic
 room-temperature phosphorescence and ternary-emission single-molecule
 white light
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12502
_journal_paper_doi               10.1039/C9TC04580E
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C13 H7 I O S'
_chemical_formula_weight         1782.39
_chemical_name_systematic        2-iodo-9H-thioxanthen-9-one
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-04-23 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.1712(3)
_cell_length_b                   6.1807(4)
_cell_length_c                   43.775(3)
_cell_measurement_temperature    289(2)
_cell_volume                     1128.56(13)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      289(2)
_diffrn_measured_fraction_theta_full 1.001
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1522
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 1.001
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            17654
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        59.028
_diffrn_reflns_theta_max         59.028
_diffrn_reflns_theta_min         2.018
_exptl_absorpt_coefficient_mu    5.476
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.623
_exptl_crystal_F_000             940
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane and methanol'
_refine_diff_density_max         1.650
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.273
_refine_ls_abs_structure_details
;
 Flack x determined using 503 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.126(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0599
_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^)+(0.1057P)^2^+4.1341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1540
_reflns_Friedel_coverage         0.582
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                1517
_reflns_number_total             1642
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04580e2.cif
_cod_data_source_block           b_a
_cod_depositor_comments
;

2025-04-01
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1128.57(13)
_cod_database_code               7238013
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              9785