[(η5-C5H5)Fe(CO)2]2B(2,4,6-Me3C6H2): synthesis, spectroscopic and structural characterization of a transition metal complex containing an unsupported bridging borylene ligand
Aldridge, Simon; Coombs, Deborah L.; Jones, Cameron; Chemical Communications  (2002) 856–; doi:10.1039/b201415g

data_7114387
_publ_section_title
;
 [(\h5-C5H5)Fe(CO)2]2B(2,4,6-Me3C6H2): synthesis, spectroscopic and
 structural characterization of a transition metal complex containing an
 unsupported bridging borylene ligand
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              856
_journal_paper_doi               10.1039/b201415g
_journal_year                    2002
_chemical_formula_sum            'C23 H21 B Fe2 O4'
_chemical_formula_weight         483.91
_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                111.56(3)
_cell_angle_beta                 97.15(3)
_cell_angle_gamma                90.83(3)
_cell_formula_units_Z            4
_cell_length_a                   11.938(2)
_cell_length_b                   12.404(3)
_cell_length_c                   15.431(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2104.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  Kappa-CCD
_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  0.0953
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29366
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          o.10
_refine_diff_density_max         '2.578 (near Fe3)'
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       0.0066(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         7309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0932
_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^)+(0.1100P)^2^+17.9586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2638
_refine_ls_wR_factor_ref         0.2712
_reflns_number_gt                5744
_reflns_number_total             7309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201415g.txt
_cod_data_source_block           c:\bono\mesb\s92
_cod_original_cell_volume        2104.1(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114387