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_1534134
_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         'C76 H68 B2 N2 O4, 2(C6 H7 N)'
_chemical_formula_sum            'C88 H82 B2 N4 O4'
_chemical_formula_weight         1281.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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
_cell_angle_beta                 99.4921(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   17.6986(3)
_cell_length_c                   23.1757(4)
_cell_measurement_reflns_used    28538
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      68.248
_cell_measurement_theta_min      2.99
_cell_volume                     6896.5(2)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2011)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2011)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 68.248
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
RIGAKU diffractometer equipped with a MicroMax-007 microfocus generator,
VariMax-Cu optics, and a RAPID IP detector
;
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0460
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_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            74212
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         3.158
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku 1995)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2720
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 4-methylpyridine/heptane'
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.308
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1052
_refine_ls_number_reflns         12594
_refine_ls_number_restraints     286
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0848P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1574
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8548
_reflns_number_total             12594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc02246k3.cif
_cod_data_source_block           1b(MePy)2
_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               1534134
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2013-4
_shelx_res_checksum              83545