Half-Sandwich Group 8 Borylene Complexes: Synthetic and Structural Studies and Oxygen Atom Abstraction Chemistry
Pierce, Glesni A.; Vidovic, Dragoslav; Kays, Deborah L.; Coombs, Natalie D.; Thompson, Amber L.; Jemmis, Eluvathingal D.; De, Susmita; Aldridge, Simon; Organometallics 28 (2009) 2947–; doi:10.1021/om801215b

data_4069047
_publ_section_title
;
 Half-Sandwich Group 8 Borylene Complexes: Synthetic and Structural
 Studies and Oxygen Atom Abstraction Chemistry
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2947
_journal_paper_doi               10.1021/om801215b
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C57 H46 B2 F24 Fe N2 O2'
_chemical_formula_weight         1324.43
_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                88.47(3)
_cell_angle_beta                 81.94(3)
_cell_angle_gamma                86.92(3)
_cell_formula_units_Z            2
_cell_length_a                   12.512(3)
_cell_length_b                   14.644(3)
_cell_length_c                   16.427(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2975.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18669
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         10322
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0619P)^2^+3.9545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                8148
_reflns_number_total             10322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om801215b_si_002.cif
_cod_data_source_block           compound4
_cod_original_cell_volume        2975.3(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069047