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_1557833
_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         'C48 H44 N4 O4, C4 H4 N2 O2, C H4 O'
_chemical_formula_sum            'C53 H52 N6 O7'
_chemical_formula_weight         885.00
_space_group_crystal_system      monoclinic
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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 V 1.171.40.37a, Rigaku Oxford Diffraction'
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'CrysAlisPro V 1.171.40.37a, Rigaku Oxford Diffraction'
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_diffrn_ambient_temperature      100(2)
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;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1468P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6635
_reflns_number_total             8216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01496f3.cif
_cod_data_source_block           shelx_CCDC5
_cod_depositor_comments
;Adding full bibliography for 1557828--1557833.cif.

 Adding full bibliography for 1557828--1557833.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557833
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