Anion binding to monotopic and ditopic macrocyclic amides.
Korendovych, Ivan V.; Cho, Mimi; Butler, Phillip L.; Staples, Richard J.; Rybak-Akimova, Elena V; Organic letters 8 (2006) 3171–3174; doi:10.1021/ol060786r

data_1506010
_publ_section_title
;
 Anion binding to monotopic and ditopic macrocyclic amides.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              3171
_journal_page_last               3174
_journal_paper_doi               10.1021/ol060786r
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C26 H38 N10 O4, 4(C2 H6 O S)'
_chemical_formula_sum            'C34 H62 N10 O8 S4'
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_chemical_name_systematic
; 
 ? 
;
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_cell_angle_gamma                78.3450(10)
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_cell_length_a                   10.2709(6)
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_cell_length_c                   11.1705(7)
_cell_measurement_temperature    213(2)
_cell_volume                     1107.33(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_theta_min         2.00
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.15
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_exptl_crystal_size_min          0.15
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4465
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_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0243P)^2^+1.1564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
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_reflns_threshold_expression     >2sigma(I)
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