1,3-Diamine Formation from an Interrupted Hofmann–Löffler Reaction: Iodine Catalyst Turnover through Ritter-Type Amination
Duhamel, Thomas; Martínez, Mario D.; Sideri, Ioanna K.; Muñiz, Kilian; ACS Catalysis 9 (2019) 7741–; doi:10.1021/acscatal.9b01566

data_4514833
_publ_section_title
;
 1,3-Diamine Formation from an Interrupted Hofmann--L\"offler Reaction:
 Iodine Catalyst Turnover through Ritter-Type Amination
;
_journal_issue                   9
_journal_name_full               'ACS Catalysis'
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_journal_paper_doi               10.1021/acscatal.9b01566
_journal_volume                  9
_journal_year                    2019
_chemical_absolute_configuration ad
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 Fullsphere data collection, phi and omega scans
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;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
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;
 Classical Flack method preferred over Parsons because s.u. lower.
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0694P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                13658
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4514833
_shelx_shelxl_version_number     2018/3
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_shelx_res_checksum              10166
_shelx_hkl_checksum              29952