A color-tunable single-component luminescent molecule with multiple emission centers
Chen, Junru; Chen, Xiaojie; Liu, Yanyan; Li, Yang; Zhao, Juan; Yang, Zhiyong; Zhang, Yi; Chi, Zhenguo; Chemical Science  (2021) –; doi:10.1039/D1SC02094C

data_1563165
_publ_section_title
;
 A color-tunable single-component luminescent molecule with multiple
 emission centers
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02094C
_journal_year                    2021
_chemical_formula_moiety         'C18 H12 O3 S'
_chemical_formula_sum            'C18 H12 O3 S'
_chemical_formula_weight         308.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2021-01-21 deposited with the CCDC.	2021-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.999(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.440(2)
_cell_length_b                   7.6431(14)
_cell_length_c                   16.451(3)
_cell_measurement_reflns_used    2971
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      62.4080
_cell_measurement_theta_min      4.4200
_cell_volume                     1430.5(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13177
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.21
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.236
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                1459
_reflns_number_total             3272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1sc02094c3.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1430.6(5)
_cod_database_code               1563165
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C30(H30), C29(H29), C24(H24), C23(H23), C27(H27), C36(H36),
 C37(H37), C38(H38), C25(H25), C39(H39), C26(H26)
;
_olex2_submission_special_instructions 'No special instructions were received'