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_7150863
_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         '(C15 H17 N2 O2 B F2), (C16 H36 N), Cl'
_chemical_formula_sum            'C31 H53 B Cl F2 N3 O2'
_chemical_formula_weight         584.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 128.066(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.621(8)
_cell_length_b                   13.498(3)
_cell_length_c                   22.643(6)
_cell_measurement_reflns_used    25410
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6646(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31576
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9545
_exptl_absorpt_correction_T_min  0.9258
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         7573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.1199
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+154.6432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3261
_refine_ls_wR_factor_ref         0.3307
_reflns_number_gt                6082
_reflns_number_total             7573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718317h.txt
_cod_data_source_block           71103mae
_cod_original_cell_volume        6647(3)
_cod_database_code               7150863