One-Pot Synthesis of Strained Macrocyclic Pyridone Hexamers and Their High Selectivity toward Cu(2+) Recognition.
Ren, Changliang; Shen, Jie; Zeng, Huaqiang; Organic letters 17 (2015) 5946–5949; doi:10.1021/acs.orglett.5b02780

data_1555397
_publ_section_title
;
 One-Pot Synthesis of Strained Macrocyclic Pyridone Hexamers and Their
 High Selectivity toward Cu(2+) Recognition.
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_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              5946
_journal_page_last               5949
_journal_paper_doi               10.1021/acs.orglett.5b02780
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C62 H73.33 N13 O12'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
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_exptl_crystal_density_meas      ?
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1613P)^2^+7.3395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2494
_refine_ls_wR_factor_ref         0.2672
_reflns_number_gt                1357
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b02780_si_002.cif
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_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_sg_symbol_H-M      R-3
_cod_database_code               1555397