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_7106625
_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            'C45 H43 B F2 N4 O10'
_chemical_formula_weight         848.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.6660(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.3431(4)
_cell_length_b                   21.4597(4)
_cell_length_c                   24.7703(5)
_cell_measurement_temperature    93(2)
_cell_volume                     11435.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(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_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK?
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1505
_diffrn_reflns_av_sigmaI/netI    0.1346
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            157385
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  0.9407
_exptl_absorpt_correction_T_min  0.8361
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         16887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1914
_refine_ls_R_factor_gt           0.1076
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[?^2^(Fo^2^)+(0.1675P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2759
_refine_ls_wR_factor_ref         0.3318
_reflns_number_gt                5977
_reflns_number_total             16887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12827b.txt
_cod_data_source_block           0201ma
_cod_original_sg_symbol_H-M      'P 1 21 / c 1'
_cod_database_code               7106625