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_1575717
_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         'C12 H16 B10 S2'
_chemical_formula_sum            'C12 H16 B10 S2'
_chemical_formula_weight         332.47
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-04-30 deposited with the CCDC.	2025-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
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_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5157
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.894
_diffrn_reflns_theta_min         3.841
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
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_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   analytical
_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            Colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.545
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3046
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0656P)^2^+1.0844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2347
_reflns_number_total             3046
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           o-CbBDT
_cod_depositor_comments
'Adding full bibliography for 1575716--1575717.cif.'
_cod_original_cell_volume        1590.47(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1575717
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              94356