Boron-doped nanographene: Lewis acidity, redox properties, and battery electrode performance
Osumi, Shinichiro; Saito, Shohei; Dou, Chuandong; Matsuo, Kyohei; Kume, Keita; Yoshikawa, Hirofumi; Awaga, Kunio; Yamaguchi, Shigehiro; Chem. Sci. 7 (2016) 219–; doi:10.1039/C5SC02246K

data_1534133
_publ_section_title
;
 Boron-doped nanographene: Lewis acidity, redox properties, and battery
 electrode performance
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              219
_journal_paper_doi               10.1039/C5SC02246K
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C48 H22 B2, 3(C18 H36 K N2 O6)'
_chemical_formula_sum            'C102 H130 B2 K3 N6 O18'
_chemical_formula_weight         1867.03
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-04-16 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.9
_cell_volume                     9536.7(11)
_computing_cell_refinement       'Rigaku CrystalClear'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Rigaku CrystalClear'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
RIGAKU diffractometer equipped with a MicroMax-007 generator,
VariMax-Mo optics, and a Saturn70 CCD detector (44 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            85075
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.842
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku 1995)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3980
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/heptane'
_exptl_crystal_size_max          0.15
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.770
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     1184
_refine_ls_number_reflns         16578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1109P)^2^+7.6858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2196
_refine_ls_wR_factor_ref         0.2351
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13287
_reflns_number_total             16578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc02246k3.cif
_cod_data_source_block           trianion
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1534131--1534134.cif.
;
_cod_database_code               1534133
_shelxl_version_number           2013-4
_shelx_res_checksum              28192