Revisiting the 1,2,4-triaza-3,5-diborolyl ligand: sigma and pi coordination modes in the alkali metal and rhodium complexes of a planar, 6-pi-electron B2N3- ring.
Ly, Hanh V.; Chow, Joanna H.; Parvez, Masood; McDonald, Robert; Roesler, Roland; Inorganic chemistry 46 (2007) 9303–9311; doi:10.1021/ic7013286

data_4339022
_publ_section_title
;
 Revisiting the 1,2,4-triaza-3,5-diborolyl ligand: sigma and pi
 coordination modes in the alkali metal and rhodium complexes of a planar,
 6-pi-electron B2N3- ring.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9303
_journal_page_last               9311
_journal_paper_doi               10.1021/ic7013286
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C38 H41 B3 Li N7'
_chemical_formula_weight         635.15
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.10(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.087(12)
_cell_length_b                   11.022(5)
_cell_length_c                   23.883(7)
_cell_measurement_temperature    173(2)
_cell_volume                     7451(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12406
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_correction_T_min  0.9920
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0017(3)
_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   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+10.2200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                4216
_reflns_number_total             6573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7013286-file005.cif
_cod_data_source_block           3a
_cod_database_code               4339022