Molecular recognition of pyrazine N,N′-dioxide using aryl extended calix[4]pyrroles
Guo, Chenxing; Wang, Hu; Lynch, Vincent M.; Ji, Xiaofan; Page, Zachariah A.; Sessler, Jonathan L.; Chemical Science 11 (2020) 5650–5657; doi:10.1039/D0SC01496F

data_1557832
_publ_section_title
;
 Molecular recognition of pyrazine N,N&#x2032;-dioxide using aryl extended
 calix[4]pyrroles
;
_journal_issue                   22
_journal_name_full               'Chemical Science'
_journal_page_first              5650
_journal_page_last               5657
_journal_paper_doi               10.1039/D0SC01496F
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         ' 2 C38 H40 N4 O2, 2 C H4 O, C4 H4 N2 O2'
_chemical_formula_sum            'C82 H92 N10 O8'
_chemical_formula_weight         1345.65
_space_group_crystal_system      trigonal
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_space_group_name_Hall           '-R 3'
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_audit_update_record
;
2020-02-20 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
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'CrysAlisPro 1.171.40.53, Rigaku Oxford Diffraction, 2019'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
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_computing_structure_solution
;

Sheldrick. G. M.  (2015) SHELXT. Acta Cryst. A71, 3-8.

;
_diffrn_ambient_temperature      100(2)
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;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+17.2975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01496f3.cif
_cod_data_source_block           shelx_CCDC4
_cod_depositor_comments
;Adding full bibliography for 1557828--1557833.cif.

 Adding full bibliography for 1557828--1557833.cif.
;
_cod_original_cell_volume        17793.4(10)
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