1,1-Diboration of Isocyanides with [2]Borametalloarenophanes
Bauer, Florian; Braunschweig, Holger; Schwab, Katrin; Organometallics 29 (2010) 934–; doi:10.1021/om9009813

data_4067494
_publ_section_title
;
 1,1-Diboration of Isocyanides with [2]Borametalloarenophanes
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              934
_journal_paper_doi               10.1021/om9009813
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C19 H29 B2 Fe N3'
_chemical_formula_sum            'C19 H29 B2 Fe N3'
_chemical_formula_weight         376.92
_chemical_name_common
;
?
;
_chemical_name_systematic
; 
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.474(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8191(10)
_cell_length_b                   20.866(2)
_cell_length_c                   9.8839(10)
_cell_measurement_reflns_used    4238
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      23.14
_cell_measurement_theta_min      2.36
_cell_volume                     1941.9(3)
_computing_cell_refinement       'Saint-NT v. 6.45'
_computing_data_collection       'Smart-NT v. 5.63'
_computing_data_reduction        'Saint-NT v. 6.45'
_computing_molecular_graphics    'XP in ShelxTL-97'
_computing_publication_material  'XP in ShelxTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31178
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.17
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs2.0 (Sheldrick 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0610
_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^)+(0.0547P)^2^+1.2248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                3080
_reflns_number_total             3873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9009813_si_001.cif
_cod_data_source_block           kg034
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4067494