A Stable Organic Neutral Diradical via Reversible Coordination.
Lu, Zhenpin; Quanz, Henrik; Burghaus, Olaf; Hofmann, Jonas David; Logemann, Christian; Beeck, Sebastian; Schreiner, Peter R.; Wegner, Hermann A.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b11823

data_4126838
_publ_section_title
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 A Stable Organic Neutral Diradical via Reversible Coordination.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b11823
_journal_year                    2017
_chemical_formula_sum            'C30 H22 B2 N4'
_chemical_formula_weight         460.13
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 108.7570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8648(6)
_cell_length_b                   8.4501(2)
_cell_length_c                   14.5343(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2193.86(12)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            73187
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.248
_diffrn_reflns_theta_min         2.667
_exptl_absorpt_coefficient_mu    0.082
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             960
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0049(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0644P)^2^+2.4357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2231
_reflns_number_total             2719
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b11823_si_002.cif
_cod_data_source_block           mo_zlu620_0m
_cod_original_cell_volume        2193.85(12)
_cod_database_code               4126838
_shelxl_version_number           2013-4
_shelx_res_checksum              71762
_shelx_hkl_checksum              10777