Bambus[n]urils: a new family of macrocyclic anion receptors.
Havel, Vaclav; Svec, Jan; Wimmerova, Michaela; Dusek, Michal; Pojarova, Michaela; Sindelar, Vladimir; Organic letters 13 (2011) 4000–4003; doi:10.1021/ol201515c

data_1502313
_publ_section_title
;
 Bambus[n]urils: a new family of macrocyclic anion receptors.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              4000
_journal_page_last               4003
_journal_paper_doi               10.1021/ol201515c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety
'C114 H108 N24 O12, 2(C16 H36 N), C4 H10 O, 3(C2 H3 N), 2(Cl), 1.93(O)'
_chemical_formula_sum            'C156 H199 Cl2 N29 O14.93'
_chemical_formula_weight         2790.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2010-09-08 # Formatted by publCIF
;
_cell_angle_alpha                87.879(2)
_cell_angle_beta                 86.340(2)
_cell_angle_gamma                75.761(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2033(3)
_cell_length_b                   19.0220(4)
_cell_length_c                   30.5196(6)
_cell_measurement_reflns_used    24324
_cell_measurement_temperature    119.9
_cell_measurement_theta_max      62.5546
_cell_measurement_theta_min      2.9000
_cell_volume                     7412.7(3)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd.,2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd.,2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd.,2010)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      119.9
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method
;
  Rotation method data acquisition using \w scans 
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43772
_diffrn_reflns_theta_full        54.24
_diffrn_reflns_theta_max         54.24
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.181
_exptl_absorpt_correction_T_min  0.022
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.3768
_exptl_crystal_size_mid          0.2581
_exptl_crystal_size_min          0.1904
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.00027(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1550
_refine_ls_number_reflns         18056
_refine_ls_number_restraints     1459
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1660
_refine_ls_R_factor_gt           0.1493
_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^)+(0.1326P)^2^+102.9169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3857
_refine_ls_wR_factor_ref         0.3947
_reflns_number_gt                14603
_reflns_number_total             18056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol201515c_si_002.cif
_cod_data_source_block           bnbu6_2_5
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1502313