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_1502314
_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
'C66 H106 N24 O12, C66 H108 N24 O12, 2(C16 H36 N), 4(C H3 O), 2 O'
_chemical_formula_sum            'C85 H149 I N25 O17'
_chemical_formula_weight         1920.2
_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'
_cell_angle_alpha                85.77
_cell_angle_beta                 83.333
_cell_angle_gamma                66.044
_cell_formula_units_Z            2
_cell_length_a                   13.2454
_cell_length_b                   13.5102
_cell_length_c                   29.984
_cell_measurement_reflns_used    32533
_cell_measurement_temperature    119.9
_cell_measurement_theta_max      67.0012
_cell_measurement_theta_min      2.9665
_cell_volume                     4868.120
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      119.9
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_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         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            77399
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Oxford diffraction, 2009). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        67.11
_diffrn_reflns_theta_max         67.11
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    3.202
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3095
_exptl_crystal_description       prism
_exptl_crystal_F_000             2046
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.00
_refine_diff_density_min         -3.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    5.22
_refine_ls_goodness_of_fit_ref   4.42
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    671
_refine_ls_number_parameters     1145
_refine_ls_number_reflns         17256
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1873
_refine_ls_R_factor_gt           0.1504
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.1876
_reflns_number_gt                12157
_reflns_number_total             17256
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ol201515c_si_003.cif
_cod_data_source_block           I
_cod_original_cell_volume        4868.12
_cod_original_formula_sum        'C85 H149 I1 N25 O17'
_cod_database_code               1502314