Synthesis and Lewis acid properties of a ferrocene-based planar-chiral borenium cation
Jiawei Chen; Roger A. Lalancette; Frieder Jakle; Chem.Commun. 49 (2013) 4893–; doi:10.1039/c3cc41556b

data_7109289
_publ_section_title
;
 Synthesis and Lewis acid properties of a ferrocene-based planar-chiral
 borenium cation
;
_journal_name_full               Chem.Commun.
_journal_page_first              4893
_journal_paper_doi               10.1039/c3cc41556b
_journal_volume                  49
_journal_year                    2013
_chemical_absolute_configuration syn
_chemical_formula_moiety
'2(C16 Al F36 O4), 2(C31 H29 B Fe N O), C H2 Cl2'
_chemical_formula_sum            'C95 H60 Al2 B2 Cl2 F72 Fe2 N2 O10'
_chemical_formula_weight         3015.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 92.512(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.2119(3)
_cell_length_b                   14.9703(3)
_cell_length_c                   19.5719(3)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.36
_cell_measurement_theta_min      3.15
_cell_volume                     5623.62(17)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.063
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51856
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         71.95
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.297
_exptl_absorpt_correction_T_max  0.397
_exptl_absorpt_correction_T_min  0.246
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2988
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.56
_refine_diff_density_min         -0.66
_refine_diff_density_rms         0.12
_refine_ls_abs_structure_details 'Flack(1983), 6274'
_refine_ls_abs_structure_Flack   0.022(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1718
_refine_ls_number_reflns         16806
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.088
_refine_ls_R_factor_gt           0.075
_refine_ls_shift/su_max          0.13
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1113P)^2^+17.0281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.189
_refine_ls_wR_factor_ref         0.201
_reflns_number_gt                14301
_reflns_number_total             16806
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3cc41556b.txt
_cod_data_source_block           060912jc_0m
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7109289