Solvent-dependent supramolecular assemblies based on multiple noncovalent interactions such as hydrogen bonding and p-p stacking of p-conjugated anion-responsive acyclic oligopyrroles
Hiromitsu Maeda; Yoshitaka Terashima; Chem.Commun. 47 (2011) 7620–; doi:10.1039/c1cc12827b

data_7106624
_publ_section_title
;
 Solvent-dependent supramolecular assemblies based on multiple noncovalent
 interactions such as hydrogen bonding and p-p stacking of p-conjugated
 anion-responsive acyclic oligopyrroles
;
_journal_name_full               Chem.Commun.
_journal_page_first              7620
_journal_paper_doi               10.1039/c1cc12827b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C90.5 H85 B2 F4 N8 O22.5'
_chemical_formula_weight         1742.29
_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                91.432(14)
_cell_angle_beta                 99.301(12)
_cell_angle_gamma                103.498(11)
_cell_formula_units_Z            2
_cell_length_a                   10.755(3)
_cell_length_b                   16.694(6)
_cell_length_c                   23.830(9)
_cell_measurement_temperature    123(2)
_cell_volume                     4097(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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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           MoKa
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.2020
_diffrn_reflns_av_sigmaI/netI    0.3532
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25615
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9946
_exptl_absorpt_correction_T_min  0.9190
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         11827
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.2325
_refine_ls_R_factor_gt           0.0897
_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^)+(0.0005P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.2286
_reflns_number_gt                3493
_reflns_number_total             11827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12827b.txt
_cod_data_source_block           00201mae
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C90.50 H85 B2 F4 N8 O22.50'
_cod_database_code               7106624