Solid-state temperature-dependent luminescence of C,C′-diaryl-o-carboranes based on restriction of excited-state structural relaxation
Yuhara, Kazuhiro; Tanaka, Kazuo; Chemical Science 16 (2025) 6495–6506; doi:10.1039/D5SC00875A

data_1574175
_publ_section_title
;
 Solid-state temperature-dependent luminescence of
 C,C&#x2032;-diaryl-o-carboranes based on restriction of excited-state
 structural relaxation
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              6495
_journal_page_last               6506
_journal_paper_doi               10.1039/D5SC00875A
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C22 H22 B10 Br2'
_chemical_formula_sum            'C22 H22 B10 Br2'
_chemical_formula_weight         554.31
_chemical_name_common            Br-Br
_chemical_name_systematic        Br-Br
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-20 deposited with the CCDC.	2025-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.658(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.140(7)
_cell_length_b                   10.366(2)
_cell_length_c                   17.799(4)
_cell_measurement_reflns_used    7311
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4628.7(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18383
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.100
_exptl_absorpt_coefficient_mu    3.514
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Busing, W.R. & Levy, H.A. (1957) Acta Cryst. 10, 180-182. Coppens, P., Leiserowitz, L. & Rabinovich, D. (1965) Acta Cryst. 18, 1035-1038.'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       Block
_exptl_crystal_F_000             2192
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.824
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0178P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3102
_reflns_number_total             5309
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00875a2.cif
_cod_data_source_block           Br-Br
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1574174--1574180.cif.
;
_cod_original_cell_volume        4629.1(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1574175
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.474
_shelx_estimated_absorpt_t_max   0.844
_shelx_res_checksum              51287