The photoluminescence behaviour of monosubstituted non-benzenoid polycyclic-aromatic-substituted <i>ortho</i>-carboranes.
Marsh, Adam V.; White, Andrew J. P.; Heeney, Martin; Chemical communications (Cambridge, England) 61 (2025) 16222–16225; doi:10.1039/d5cc02672e

data_1575716
_publ_section_title
;
 The photoluminescence behaviour of monosubstituted non-benzenoid
 polycyclic-aromatic-substituted <i>ortho</i>-carboranes.
;
_journal_issue                   83
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              16222
_journal_page_last               16225
_journal_paper_doi               10.1039/d5cc02672e
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C14 H18 B10 S'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2025-04-30 deposited with the CCDC.	2025-09-12 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0382
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_diffrn_measured_fraction_theta_max 0.815
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.988
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_diffrn_reflns_theta_max         28.205
_diffrn_reflns_theta_min         2.663
_diffrn_source                   'Enhance (Mo) X-ray Source'
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_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.307
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_exptl_crystal_size_mid          0.54
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3333
_refine_ls_number_restraints     27
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_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0627P)^2^+0.6669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1209
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2805
_reflns_number_total             3333
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           o-CbNTP
_cod_depositor_comments
'Adding full bibliography for 1575716--1575717.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1575716
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              85016