Water-mediated inclusion of benzoates and tosylates inside the bambusuril macrocycle
Vaclav Havel; Vladimir Sindelar; Marek Necas; Angel E. Kaifer; Chem.Commun. 50 (2014) 1372–; doi:10.1039/c3cc47828a

data_7111816
_publ_section_title
;
 Water-mediated inclusion of benzoates and tosylates inside the bambusuril
 macrocycle
;
_journal_name_full               Chem.Commun.
_journal_page_first              1372
_journal_paper_doi               10.1039/c3cc47828a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C170 H206 Cl30 N26 O19 S2'
_chemical_formula_weight         4045.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.277(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.105(2)
_cell_length_b                   19.2496(19)
_cell_length_c                   25.274(3)
_cell_measurement_reflns_used    19704
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      7.1
_cell_volume                     10251.1(19)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  Multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            141993
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_diffrn_source                   'Rotating Anode'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4204
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.324
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1197
_refine_ls_number_reflns         18024
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.1106
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1851P)^2^+24.5455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3198
_refine_ls_wR_factor_ref         0.3236
_reflns_number_gt                17072
_reflns_number_total             18024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47828a.txt
_cod_data_source_block           vh05
_cod_original_cell_volume        10251(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7111816