Aryl-Substituted C3-Bridged Oligopyrroles as Anion Receptors for Formation of Supramolecular Organogels
Hiromitsu Maeda; Yohei Haketa; Takashi Nakanishi; Journal of the American Chemical Society 129 (2007) 13661–13674; doi:10.1021/ja074435z

data_4110125
_publ_section_title
;
 Aryl-Substituted C3-Bridged Oligopyrroles as Anion Receptors for
 Formation of Supramolecular Organogels
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13661
_journal_page_last               13674
_journal_paper_doi               10.1021/ja074435z
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety
'7(C29 H29 B F2 N2 O8), C2 H4 Cl2, O, 0.44(O)'
_chemical_formula_sum            'C29.3 H29.6 B Cl0.286 F2 N2 O7.78'
_chemical_formula_weight         599.77
_chemical_name_systematic
; 
 ? 
;
_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                108.952(7)
_cell_angle_beta                 91.954(6)
_cell_angle_gamma                96.686(6)
_cell_formula_units_Z            14
_cell_length_a                   19.008(3)
_cell_length_b                   19.009(4)
_cell_length_c                   28.644(5)
_cell_measurement_reflns_used    38600
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.0
_cell_volume                     9694(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.1553
_diffrn_reflns_av_sigmaI/netI    0.2063
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            69380
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       prism
_exptl_crystal_F_000             4379
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2738
_refine_ls_number_reflns         31257
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.2363
_refine_ls_R_factor_gt           0.1019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1653P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2457
_refine_ls_wR_factor_ref         0.3422
_reflns_number_gt                12300
_reflns_number_total             31257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja074435zsi20070702_110821_5.cif
_cod_data_source_block           shelxl_3
_cod_original_formula_sum        'C29.3 H29.6 B1 Cl0.286 F2 N2 O7.78'
_cod_database_code               4110125