Oxidative ring closure and metal triggered ring opening: syntheses of macrocyclic and linear hexapyrroles.
Zhang, Kai; Wei, Pingchun; Li, Xin; Ågren, Hans; Xie, Yongshu; Organic letters 16 (2014) 6354–6357; doi:10.1021/ol503132r

data_1518425
_publ_section_title
;
 Oxidative ring closure and metal triggered ring opening: syntheses of
 macrocyclic and linear hexapyrroles.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              6354
_journal_page_last               6357
_journal_paper_doi               10.1021/ol503132r
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C59 H12 F25 Fe N6 O2'
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_chemical_name_systematic
; 
 ? 
;
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_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_max 0.997
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_diffrn_measurement_method       'phi and omega scans'
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_exptl_absorpt_correction_T_max  0.8748
_exptl_absorpt_correction_T_min  0.8470
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_density_diffrn    1.727
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2700
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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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^)+(0.0907P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2841
_reflns_number_gt                3858
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_cod_data_source_file            ol503132r_si_003.cif
_cod_data_source_block           130729c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 1518423--1518425.cif.
;
_cod_original_cell_volume        5259.0(8)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1518425