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_7106676
_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            'C34 H38 B4 Fe N4'
_chemical_formula_weight         601.77
_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                 105.487(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.770(5)
_cell_length_b                   15.036(3)
_cell_length_c                   17.927(7)
_cell_measurement_reflns_used    6954
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      1.80
_cell_volume                     3057.4(19)
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11847
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9793
_exptl_absorpt_correction_T_min  0.9208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+2.1900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                4958
_reflns_number_total             6954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12281a.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7106676