Reactivity of the Metal→BX3Dative σ-Bond: 1,2-Addition Reactions of the Fe→BX3Moiety of the Ferraboratrane Complex [κ4-B(mimBut)3]Fe(CO)2
Figueroa, Joshua S.; Melnick, Jonathan G.; Parkin, Gerard; Inorganic Chemistry 45 (2006) 7056–7058; doi:10.1021/ic061353n

data_4333071
_publ_section_title
;
 Reactivity of the Metal\\rightarrow BX3Dative \s-Bond:&#x00A0;
 1,2-Addition Reactions of the Fe\\rightarrow BX3Moiety of the
 Ferraboratrane Complex [\k4-B(mimBut)3]Fe(CO)2
;
_journal_issue                   18
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7056
_journal_page_last               7058
_journal_paper_doi               10.1021/ic061353n
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C32 H42 B Fe N6 O2 S3'
_chemical_formula_weight         705.56
_chemical_name_common            B(mim(t-Bu))3Fe(CO)2
_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                 91.212(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.099(7)
_cell_length_b                   16.316(8)
_cell_length_c                   15.324(7)
_cell_measurement_temperature    238(2)
_cell_volume                     3524(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      238(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1175
_diffrn_reflns_av_sigmaI/netI    0.1786
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21311
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    calcd
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1819
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                2859
_reflns_number_total             7196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061353nsup3.cif
_cod_data_source_block           jf07s10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4333071