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_1502315
_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         'C76 H72 N16 O8, 2(C2 H3 N), 0.79(H2 O)'
_chemical_formula_sum            'C80 H79.59 N18 O8.79'
_chemical_formula_weight         1433.9
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.370(2)
_cell_angle_beta                 96.069(2)
_cell_angle_gamma                110.902(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8221(4)
_cell_length_b                   14.9512(4)
_cell_length_c                   21.7562(5)
_cell_measurement_reflns_used    22459
_cell_measurement_temperature    120
_cell_measurement_theta_max      58.8543
_cell_measurement_theta_min      3.1650
_cell_volume                     3568.27(19)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       'CrysAlisPro (Oxford diffraction, 2010)'
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Diamond (Brandenburg & Putz, 2005)'
_computing_publication_material  Jana2006
_computing_structure_refinement
'Jana2006 (Pet\<r\'i\<cek, Du\<sek & Palatinus, 2006)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      120
_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
'Goniometer Xcalibur, detector: Atlas (Gemini ultra Cu)'
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34517
_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        59.08
_diffrn_reflns_theta_max         59.08
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction (2010)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.3342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.3371
_exptl_crystal_size_mid          0.1581
_exptl_crystal_size_min          0.1084
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.92
_refine_ls_goodness_of_fit_ref   1.81
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    316
_refine_ls_number_parameters     972
_refine_ls_number_reflns         10187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.0266
_refine_ls_shift/su_mean         0.0022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                8241
_reflns_number_total             10187
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ol201515c_si_004.cif
_cod_data_source_block           I
_cod_database_code               1502315