Electrochemistry, Charge Transfer Properties, and Theoretical Investigation of a Macrocyclic Boronate Dimer of 1′,1‴-Biferrocenediboronic Acid and Related Ferrocenyl Boronate Complexes
Tahara, Keishiro; Terashita, Nazuna; Akita, Tetsuhiro; Katao, Shohei; Kikuchi, Jun-ichi; Tokunaga, Ken; Organometallics 34 (2015) 299–; doi:10.1021/om501129a

data_4085077
_publ_section_title
;
 Electrochemistry, Charge Transfer Properties, and Theoretical
 Investigation of a Macrocyclic Boronate Dimer of
 1&#x2032;,1&#x2034;-Biferrocenediboronic Acid and Related Ferrocenyl
 Boronate Complexes
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              299
_journal_paper_doi               10.1021/om501129a
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C22 H18 Fe2 O2'
_chemical_formula_sum            'C22 H18 Fe2 O2'
_chemical_formula_weight         426.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.9694(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   8.8489(3)
_cell_length_b                   7.33479(14)
_cell_length_c                   12.5223(3)
_cell_measurement_reflns_used    7176
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.09
_cell_volume                     800.49(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7756
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436.00
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1834
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.3700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                1759
_reflns_number_total             1834
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om501129a_si_003.cif
_cod_data_source_block           (CHO)2BiFc
_cod_depositor_comments
'Adding full bibliography for 4085076--4085078.cif.'
_cod_database_code               4085077