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_4110127
_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
'C29 H29 B F2 N2 O8, C16 H36 N, 0.5(C2 H4 Cl2), Cl'
_chemical_formula_sum            'C46 H67 B Cl2 F2 N3 O8'
_chemical_formula_weight         909.74
_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                85.480(11)
_cell_angle_beta                 78.711(9)
_cell_angle_gamma                80.498(10)
_cell_formula_units_Z            4
_cell_length_a                   12.138(3)
_cell_length_b                   20.055(6)
_cell_length_c                   20.264(5)
_cell_measurement_reflns_used    24893
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     4765(2)
_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 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0885
_diffrn_reflns_av_sigmaI/netI    0.1336
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44186
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_correction_T_min  0.9251
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       prism
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.376
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1137
_refine_ls_number_reflns         20883
_refine_ls_number_restraints     847
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1712
_refine_ls_R_factor_gt           0.0816
_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^)+(0.0988P)^2^+2.9650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2359
_reflns_number_gt                10350
_reflns_number_total             20883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja074435zsi20070702_110821_7.cif
_cod_data_source_block           70220mae
_cod_database_code               4110127