Synthesis, Electronic Structure, and Novel Reactivity of Strained, Boron-Bridged [1]Ferrocenophanes
Andrea Berenbaum; Holger Braunschweig; Regina Dirk; Ulli Englert; Jennifer C. Green; Frieder Jäkle; Alan J. Lough; Ian Manners; Journal of the American Chemical Society 122 (2000) 5765–5774; doi:10.1021/ja000311+

data_4116048
_publ_section_title
;
 Synthesis, Electronic Structure, and Novel Reactivity of Strained,
 Boron-Bridged [1]Ferrocenophanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5765
_journal_page_last               5774
_journal_paper_doi               10.1021/ja000311+
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C16 H20 B Fe N'
_chemical_formula_weight         292.99
_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                84.051(3)
_cell_angle_beta                 87.394(4)
_cell_angle_gamma                82.095(4)
_cell_formula_units_Z            4
_cell_length_a                   6.0733(3)
_cell_length_b                   13.5299(10)
_cell_length_c                   17.7040(13)
_cell_measurement_temperature    100(1)
_cell_volume                     1432.45(17)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD server software (Nonius, 1997)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1'
_computing_publication_material  'Bruker SHELXTL V5.1'
_computing_structure_refinement  'Bruker SHELXTL V5.1'
_computing_structure_solution    'Bruker SHELXTL V5.1'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scans & \w scans with \k offsets'
_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  0.094
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17971
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.8857
_exptl_absorpt_correction_T_min  0.8600
_exptl_absorpt_correction_type   mult-scan
_exptl_absorpt_process_details   'Denzo-SMN (Otwinoski & Minor, 1997)'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0688P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                3373
_reflns_number_total             5198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0003112B.cif
_cod_data_source_block           k9966
_cod_database_code               4116048