Tuning of the height of energy barrier between locally-excited and charge transfer states by altering the fusing position of <i>o</i>-carborane in phenylnaphthalene.
Ochi, Junki; Yanagihara, Takumi; Tanaka, Kazuo; Chujo, Yoshiki; Physical chemistry chemical physics : PCCP 25 (2023) 11839–11844; doi:10.1039/d3cp00334e

data_7246641
_publ_section_title
;
 Tuning of the height of energy barrier between locally-excited and charge
 transfer states by altering the fusing position of <i>o</i>-carborane in
 phenylnaphthalene.
;
_journal_issue                   16
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11839
_journal_page_last               11844
_journal_paper_doi               10.1039/d3cp00334e
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C18 H20 B10'
_chemical_formula_sum            'C18 H20 B10'
_chemical_formula_weight         344.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-01-14
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;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-14 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   14.661(4)
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_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      143
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_diffrn_measured_fraction_theta_max 0.979
_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  0.0641
_diffrn_reflns_av_unetI/netI     0.0670
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_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         3.294
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.062
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_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       Plate
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.4482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3311
_reflns_number_total             4136
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp00334e2.cif
_cod_data_source_block           shelx
_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 7246640--7246641.cif.
;
_cod_original_cell_volume        1847.5(9)
_cod_database_code               7246641
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.999
_shelx_estimated_absorpt_t_min   0.994
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8059(13)
 0.1941(13)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C11(H11), C13(H13), C16(H16), C15(H15), C10(H10), C7(H7),
 C6(H6), C14(H14)
3.b Boron cage BH refined with riding coordinates:
 C1(H1), B5(H5A), B9(H9), B8(H8), B1(H1A), B3(H3), B2(H2), B10(H10A), B6(H6A),
 B7(H7A)
;
_shelx_res_checksum              49744
_olex2_submission_special_instructions 'No special instructions were received'