BF2 complexes of α-alkyl-substituted dipyrrolyldiketones as acyclic anion receptors
Maeda, Hiromitsu; Terasaki, Masahiro; Haketa, Yohei; Mihashi, Yuta; Kusunose, Yukio; Organic & Biomolecular Chemistry 6 (2008) 433–436; doi:10.1039/b718317h

data_7150860
_publ_section_title
;
 BF2 complexes of \a-alkyl-substituted dipyrrolyldiketones as acyclic
 anion receptors
;
_journal_issue                   3
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              433
_journal_page_last               436
_journal_paper_doi               10.1039/b718317h
_journal_volume                  6
_journal_year                    2008
_chemical_formula_moiety         'C26 H26 B2 F4 N4 O4'
_chemical_formula_sum            'C13 H13 B F2 N2 O2'
_chemical_formula_weight         278.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                84.71(3)
_cell_angle_beta                 83.95(3)
_cell_angle_gamma                87.53(3)
_cell_formula_units_Z            4
_cell_length_a                   8.336(5)
_cell_length_b                   11.777(9)
_cell_length_c                   12.965(11)
_cell_measurement_reflns_used    4447
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     1259.6(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12042
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_correction_T_min  0.9543
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5530
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0963P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                1854
_reflns_number_total             5530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718317h.txt
_cod_data_source_block           70105mae
_cod_original_cell_volume        1259.7(16)
_cod_database_code               7150860