Metal and Organic Templates Together Control the Size of Covalent Macrocycles and Cages.
Lavendomme, Roy; Ronson, Tanya K.; Nitschke, Jonathan R.; Journal of the American Chemical Society 141 (2019) 12147–12158; doi:10.1021/jacs.9b06182

data_4128574
_publ_section_title
;
 Metal and Organic Templates Together Control the Size of Covalent
 Macrocycles and Cages.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12147
_journal_page_last               12158
_journal_paper_doi               10.1021/jacs.9b06182
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
'C84 H64 N16 Pd4, 8(As F6), 4(C2 H3 N), 2(H2 O)'
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;
DIALS 2theta refinement, DIALS 1.7.1-g93fc14f4-release
;
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;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.7.1-g93fc14f4-release
pointless (Evans, P., 2006)
XIA2 0.5.432-ga4ad5612-dials-1.7 (Winter, G., 2010)
;
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;
CCP4 7.0.048: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            yellow
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_exptl_crystal_size_mid          0.050
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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^)+(0.1429P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4456
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_res_checksum              64198
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