Guest-induced emission enhancement in the permanent porous conjugated carboracycle crystal.
Yuhara, Kazuhiro; Takemori, Sota; Yanagihara, Takumi; Ohtani, Shunsuke; Ogoshi, Tomoki; Tanaka, Kazuo; Chemical science 17 (2026) 3691–3699; doi:10.1039/d5sc08753h

data_1576585
_publ_section_title
;
 Guest-induced emission enhancement in the permanent porous conjugated
 carboracycle crystal.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              3691
_journal_page_last               3699
_journal_paper_doi               10.1039/d5sc08753h
_journal_volume                  17
_journal_year                    2026
_chemical_formula_sum            'C44 H58 B30 Br2'
_chemical_formula_weight         1071.02
_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
;
2025-10-15 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.054(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2884(17)
_cell_length_b                   31.271(7)
_cell_length_c                   23.733(6)
_cell_measurement_reflns_used    8119
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5406(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.986
_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  0.0411
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21870
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.026
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB; Rigaku, 1998'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2168
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.066
_refine_diff_density_min         -1.859
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6128
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      18.763
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0807
_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^)+(0.1398P)^2^+7.3825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2287
_refine_ls_wR_factor_ref         0.2454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4383
_reflns_number_total             6128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08753h2.cif
_cod_data_source_block           DBE@CB3Ph6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 1576584--1576585.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1576585
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.639
_shelx_estimated_absorpt_t_max   0.887
_shelx_res_checksum              7461
_shelx_hkl_checksum              3375