Azolium-Linked Cyclophanes: Effects of Structure, Solvent, and Counteranions on Solution Conformation Behavior
Murray V. Baker; David H. Brown; Charles H. Heath; Brian W. Skelton; Allan H. White; Charlotte C. Williams; Journal of Organic Chemistry 73 (2008) 9340–9352; doi:10.1021/jo801860d

data_4023904
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   35 Stirling Highway
   Crawley
   Western Australia 6009
   Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_9380_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08-9380_3481
_publ_section_title
;
 Azolium-Linked Cyclophanes: Effects of Structure, Solvent,
 and Counteranions on Solution Conformation Behavior
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9340
_journal_page_last               9352
_journal_paper_doi               10.1021/jo801860d
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C46 H58 N4 O4, Br2, 5(H2 O)'
_chemical_formula_sum            'C46 H68 Br2 N4 O9'
_chemical_formula_weight         980.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_audit_creation_date             04-12-05
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_cell_angle_alpha                80.531(3)
_cell_angle_beta                 80.729(3)
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_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
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;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_theta_full        25.0
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_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
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_refine_ls_R_factor_all          .087
_refine_ls_R_factor_gt           .087
_refine_ls_shift/su_max          .015
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
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_refine_ls_wR_factor_all         .145
_refine_ls_wR_factor_ref         .145
_reflns_d_resolution_high        .84
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_reflns_threshold_expression     'I    > 2.00 sig(I)'
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