Tuning the electronic properties of cyclopentadienyl analogs with CB2N2 frameworks: 1,2-diphenyl-1,2-diaza-3,5-diborolyl ligands and their alkali metal salts
Ly, Hanh V.; Konu, Jari; Parvez, Masood; Roesler, Roland; Dalton Transactions  (2008) 3454–3460; doi:10.1039/b802930j

data_7004123
_publ_section_title
;
 Tuning the electronic properties of cyclopentadienyl analogs with
 CB2N2 frameworks: 1,2-diphenyl-1,2-diaza-3,5-diborolyl ligands and
 their alkali metal salts
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              3454
_journal_page_last               3460
_journal_paper_doi               10.1039/b802930j
_journal_year                    2008
_chemical_formula_moiety         'C26 H24 B2 N2'
_chemical_formula_sum            'C26 H24 B2 N2'
_chemical_formula_weight         386.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.43(3)
_cell_angle_beta                 91.33(3)
_cell_angle_gamma                110.43(3)
_cell_formula_units_Z            2
_cell_length_a                   9.274(5)
_cell_length_b                   10.117(7)
_cell_length_c                   12.837(8)
_cell_measurement_reflns_used    7063
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.60
_cell_volume                     1072.6(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        DENZO-SMN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'KappaCCD (Nonius, FR540C)'
_diffrn_measurement_method       'phi\omega scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Enraf Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7063
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_correction_T_min  0.9905
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.072(11)
_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   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                2815
_reflns_number_total             3854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802930j.txt
_cod_data_source_block           1
_cod_database_code               7004123