More Electron Rich than Cyclopentadienyl: 1,2-Diaza-3,5-diborolyl as a Ligand in Ferrocene and Ruthenocene Analogs
Hanh V. Ly; Jani Moilanen; Heikki M. Tuononen; Masood Parvez; Roland Roesler; Chem.Commun. 47 (2011) 8391–; doi:10.1039/c1cc12281a

data_7106675
_publ_section_title
;
 More Electron Rich than Cyclopentadienyl: 1,2-Diaza-3,5-diborolyl as a
 Ligand in Ferrocene and Ruthenocene Analogs
;
_journal_name_full               Chem.Commun.
_journal_page_first              8391
_journal_paper_doi               10.1039/c1cc12281a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C27 H34 B2 N2 Ru'
_chemical_formula_weight         509.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.776(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.180(3)
_cell_length_b                   8.6670(11)
_cell_length_c                   24.155(6)
_cell_measurement_reflns_used    5685
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.71
_cell_volume                     2496.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            9701
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_correction_T_min  0.8819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+1.1180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                4710
_reflns_number_total             5685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12281a.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P_21/c
_cod_database_code               7106675