Ligand Aspect Ratio as a Decisive Factor for the Self-Assembly of Coordination Cages.
Jansze, Suzanne M.; Cecot, Giacomo; Wise, Matthew D.; Zhurov, Konstantin O.; Ronson, Tanya K.; Castilla, Ana M.; Finelli, Alba; Pattison, Philip; Solari, Euro; Scopelliti, Rosario; Zelinskii, Genrikh E.; Vologzhanina, Anna V.; Voloshin, Yan Z.; Nitschke, Jonathan R.; Severin, Kay; Journal of the American Chemical Society 138 (2016) 2046–2054; doi:10.1021/jacs.5b13190

data_4124902
_publ_section_title
;
 Ligand Aspect Ratio as a Decisive Factor for the Self-Assembly of
 Coordination Cages.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2046
_journal_page_last               2054
_journal_paper_doi               10.1021/jacs.5b13190
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
'C128 H112 B16 Fe8 N64 O48 Pd4, 8(B F4), 4(C3 H7 N O), O.5(H2 O)'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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'dectris-CrysAlisPro-abstract goniometer imported dectris images'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.140
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_refine_ls_number_restraints     7473
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1997P)^2^+198.0557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3475
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                28871
_reflns_number_total             36339
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b13190_si_010.cif
_cod_data_source_block           gc1_sq
_cod_depositor_comments
'Adding full bibliography for 4124901--4124909.cif.'
_cod_original_formula_sum        'C140 H141 B24 F32 Fe8 N68 O52.50 Pd4'
_cod_database_code               4124902
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