Synthesis, crystal structure, and electron-accepting property of the BF2 complex of a dihydroxydione with a perfluorotetracene skeleton.
Ono, Katsuhiko; Hashizume, Junko; Yamaguchi, Hiroyuki; Tomura, Masaaki; Nishida, Jun-ichi; Yamashita, Yoshiro; Organic letters 11 (2009) 4326–4329; doi:10.1021/ol901633q

data_1504132
_publ_section_title
;
 Synthesis, crystal structure, and electron-accepting property of the BF2
 complex of a dihydroxydione with a perfluorotetracene skeleton.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              4326
_journal_page_last               4329
_journal_paper_doi               10.1021/ol901633q
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C18 B2 F12 O4'
_chemical_formula_sum            'C18 B2 F12 O4'
_chemical_formula_weight         529.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-08-17
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.998(9)
_cell_length_b                   14.15(2)
_cell_length_c                   9.877(14)
_cell_measurement_reflns_used    845
_cell_measurement_temperature    291(1)
_cell_measurement_theta_max      30.6183
_cell_measurement_theta_min      2.5169
_cell_volume                     837(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(1)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD Plate'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.4282
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2370
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.14
_diffrn_reflns_theta_min         2.52
_diffrn_source_current           16.00
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.750
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.750
_refine_ls_R_factor_all          0.3954
_refine_ls_R_factor_gt           0.1060
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.2921
_reflns_number_gt                328
_reflns_number_total             2370
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ol901633q_si_002.cif
_cod_data_source_block           F-DHND-BF2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1504132