Mononuclear iron(ii) complexes containing a tripodal and macrocyclic nitrogen ligand: synthesis, reactivity and application in cyclohexane oxidation catalysis.
Ayad, Massinisa; Klein Gebbink, Robertus J. M.; Le Mest, Yves; Schollhammer, Philippe; Le Poul, Nicolas; Pétillon, François Y; Mandon, Dominique; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15596–15612; doi:10.1039/c8dt02952k

data_7047674
_publ_section_title
;
 Mononuclear iron(ii) complexes containing a tripodal and macrocyclic
 nitrogen ligand: synthesis, reactivity and application in cyclohexane
 oxidation catalysis.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15596
_journal_page_last               15612
_journal_paper_doi               10.1039/c8dt02952k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
;
        C32 H31 Fe N7 2+, (C F3 O3 S 1-)2
;
_chemical_formula_sum            'C34 H31 F6 Fe N7 O6 S2'
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_symmetry_space_group_name_Hall  '-P 1'
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;
2018-07-19 deposited with the CCDC.
2018-09-28 downloaded from the CCDC.
;
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        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
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        CrysAlisPro, Agilent Technologies,
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        (compiled Aug 13 2014,18:06:01)
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        CrysAlisPro, Agilent Technologies,
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        (compiled Aug 13 2014,18:06:01)
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        ORTEP3 for Windows (Farrugia, 1997)
        MERCURY  (Bruno et al., 2002)
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        enCIFer (Allen et al., 2004)
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_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       'fragment of plate'
_exptl_crystal_F_000             888
_exptl_crystal_recrystallization_method
'from solution in dichloromethane at room temperature,by slow diffusion of diethylether'
_exptl_crystal_size_max          0.33
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7511
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.6440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
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_reflns_number_gt                6167
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_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c8dt02952k2.cif
_cod_data_source_block           ma2016-37-a
_cod_depositor_comments
;Adding full bibliography for 7047672--7047674.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        1839.14(12)
_cod_database_code               7047674