Salalen vs. thiolen: in the ring(-opening of epoxide and cyclic carbonate formation)
Driscoll, Oliver J.; Stewart, Jack A.; McKeown, Paul; Jones, Matthew D.; New Journal of Chemistry 44 (2020) 6063–6067; doi:10.1039/D0NJ00725K

data_7059442
_publ_section_title
;
 Salalen vs. thiolen: in the ring(-opening of epoxide and cyclic carbonate
 formation)
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6063
_journal_page_last               6067
_journal_paper_doi               10.1039/D0NJ00725K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C35 H52 Cl2 Fe N O4 S'
_chemical_formula_weight         709.58
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_space_group_name_Hall           '-P 2ybc'
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;
2020-01-28 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
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'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
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 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2017/1 (Sheldrick, 2017)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. H\"ubschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
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 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
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_diffrn_source                   'fine-focus sealed X-ray tube'
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;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
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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^)+(0.0850P)^2^+3.7495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4005
_reflns_number_total             6631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00725k2.cif
_cod_data_source_block           e19mdj19
_cod_depositor_comments
;Adding full bibliography for 7059442.cif.

 Adding full bibliography for 7059442.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059442
_shelx_shelxl_version_number     2017/1
_oxdiff_exptl_absorpt_empirical_full_min 0.505
_oxdiff_exptl_absorpt_empirical_full_max 1.574
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;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              24949