Boron-Stabilized Planar Neutral π-Radicals with Well-Balanced Ambipolar Charge-Transport Properties.
Kushida, Tomokatsu; Shirai, Shusuke; Ando, Naoki; Okamoto, Toshihiro; Ishii, Hiroyuki; Matsui, Hiroyuki; Yamagishi, Masakazu; Uemura, Takafumi; Tsurumi, Junto; Watanabe, Shun; Takeya, Jun; Yamaguchi, Shigehiro; Journal of the American Chemical Society 139 (2017) 14336–14339; doi:10.1021/jacs.7b05471

data_4131454
_publ_section_title
;
 Boron-Stabilized Planar Neutral \p-Radicals with Well-Balanced Ambipolar
 Charge-Transport Properties.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14336
_journal_page_last               14339
_journal_paper_doi               10.1021/jacs.7b05471
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C37 H34 B'
_chemical_formula_sum            'C37 H34 B'
_chemical_formula_weight         489.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.804(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.072(3)
_cell_length_b                   10.956(3)
_cell_length_c                   11.177(3)
_cell_measurement_reflns_used    2434
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.6
_cell_volume                     1351.1(6)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b25 (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b25 (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b25 (Rigaku, 2013)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
RIGAKU diffractometer with FR-X generator, VariMax optics, and PILATUS 200K photon counting detector
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14534
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.106
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_correction_T_min  0.9967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (RIGAKU 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       prism
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.134
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details
;
 Flack x determined using 973 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.815
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4694
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.815
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0391P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                2510
_reflns_number_total             4694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b05471_si_002.cif
_cod_data_source_block           compound_1a
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1351.1(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4131454
_shelx_estimated_absorpt_t_min   0.997
_shelx_estimated_absorpt_t_max   0.997
_shelxl_version_number           2013-4
_shelx_res_checksum              68297
_shelx_hkl_checksum              41994