High radiative efficiency based on intramolecular charge transfer in 9,9’–bianthracene–ortho–carboranyl luminophore
Kim, Mingi; Yi, Sanghee; Kim, Dongwook; Shin, Ilsup; Seo, Yung Ju; You, Dong Kyun; Ryu, Chan Hee; Lee, Kang Mun; Dalton Transactions  (2023) –; doi:10.1039/D3DT01086D

data_7713017
_publ_section_title
;
 High radiative efficiency based on intramolecular charge transfer in
 9,9&#x2019;--bianthracene--ortho--carboranyl luminophore
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01086D
_journal_year                    2023
_chemical_formula_moiety         'C44 H46 B20'
_chemical_formula_sum            'C44 H46 B20'
_chemical_formula_weight         791.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2dyl43
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-27 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                75.096(2)
_cell_angle_beta                 73.810(2)
_cell_angle_gamma                79.007(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9622(7)
_cell_length_b                   13.4561(8)
_cell_length_c                   14.6657(9)
_cell_measurement_reflns_used    32778
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.403
_cell_measurement_theta_min      2.533
_cell_volume                     2172.7(2)
_computing_cell_refinement       'Bruker APEX4'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker APEX4'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'PHOTON II 14'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32778
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.403
_diffrn_reflns_theta_min         2.533
_diffrn_source                   'I\^I1/4S 3.0 Microfocus'
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0804
_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^)+(0.0844P)^2^+1.3101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.2004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4357
_reflns_number_total             7915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01086d2.cif
_cod_data_source_block           9biAT
_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 
;
_cod_database_code               7713017
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.995
_shelx_estimated_absorpt_t_max   0.999
_shelx_res_checksum              94843