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_7109288
_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_formula_moiety
'2(C16 Al F36 O4), 2(C23 H21 B Fe N), C H Cl3'
_chemical_formula_sum            'C79 H43 Al2 B2 Cl3 F72 Fe2 N2 O8'
_chemical_formula_weight         2809.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9616(4)
_cell_length_b                   20.3519(6)
_cell_length_c                   30.5167(8)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.83
_cell_measurement_theta_min      2.77
_cell_volume                     9913.3(5)
_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 0.975
_diffrn_measured_fraction_theta_max 0.919
_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  0.034
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            98318
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         71.60
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.044
_exptl_absorpt_correction_T_max  0.346
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5528
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.37
_refine_diff_density_min         -0.69
_refine_diff_density_rms         0.11
_refine_ls_abs_structure_details 'Flack (1983), 7785 Friedel pairs'
_refine_ls_abs_structure_Flack   0.019(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1535
_refine_ls_number_reflns         17455
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_gt           0.068
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1140P)^2^+21.1538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.180
_refine_ls_wR_factor_ref         0.187
_reflns_number_gt                15330
_reflns_number_total             17455
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3cc41556b.txt
_cod_data_source_block           051711_z
_cod_database_code               7109288