Macrocyclic ligand design. A synthetic, solvent extraction, computational and NMR study of the effect of cryptand flexibility on sodium ion affinity†
Adam, Kenneth R.; Atkinson, Ian M.; Kim, Jeong; Lindoy, Leonard F.; Matthews, Owen A.; Meehan, George V.; Raciti, Fiona; Skelton, Brian W.; Svenstrup, Niels; White, Allan H.; Journal of the Chemical Society, Dalton Transactions  (2001) 2388–; doi:10.1039/b102585f

data_7010702
_publ_section_title
;
 Macrocyclic ligand design. A synthetic, solvent extraction,
 computational and NMR study of the effect of cryptand flexibility on
 sodium ion affinity&#x2020;
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2388
_journal_paper_doi               10.1039/b102585f
_journal_year                    2001
_chemical_formula_sum            'C45 H48 Cl2 N5 Na O13'
_chemical_formula_weight         960.8
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_beta                 81.12(9)
_cell_angle_gamma                77.38(6)
_cell_formula_units_Z            2
_cell_length_a                   12.299(10)
_cell_length_b                   14.264(11)
_cell_length_c                   15.317(19)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293
_cell_measurement_theta_max      8.9
_cell_measurement_theta_min      7.6
_cell_volume                     2338(4)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        'xtal ADDREF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
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_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
Cad4 diffractometer
;
_diffrn_measurement_method       '2\q-\w scans'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .066
_diffrn_reflns_av_sigmaI/netI    .104
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_diffrn_reflns_limit_h_min       -12
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_exptl_absorpt_process_details
;
?                              
;
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_refine_ls_goodness_of_fit_all   2.034
_refine_ls_goodness_of_fit_ref   1.982
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_refine_ls_structure_factor_coef F
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_reflns_limit_l_min              -15
_reflns_number_gt                1228
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_reflns_threshold_expression     'I    > 3.00 sig(I   )'
_cod_data_source_file            b102585f.txt
_cod_data_source_block           llpic
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C45 H48 Cl2 N5 Na1 O13'
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