Temperature-Induced Single-Crystal-to-Single-Crystal Transformations with Consequential Changes in the Magnetic Properties of Fe(III) Complexes.
Adhikary, Amit; Akhtar, Sohel; Pariyar, Anand; Batsanov, Andrei S.; Mondal, Raju; ACS omega 4 (2019) 8731–8738; doi:10.1021/acsomega.8b03400

data_4514996
_publ_section_title
;
 Temperature-Induced Single-Crystal-to-Single-Crystal Transformations with
 Consequential Changes in the Magnetic Properties of Fe(III) Complexes.
;
_journal_issue                   5
_journal_name_full               'ACS omega'
_journal_page_first              8731
_journal_page_last               8738
_journal_paper_doi               10.1021/acsomega.8b03400
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety         'C14 H12 Fe2 N2 O12, H2 O'
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  1 omega  -33.00    4.00   1.0000    5.0000
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  2 omega   21.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
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  3 omega   44.00   81.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
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  4 omega   17.00   68.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
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  5 omega  -43.00   71.00   1.0000    5.0000
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omega____ theta____ kappa____ phi______ frames
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omega____ theta____ kappa____ phi______ frames
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_diffrn_source                   'Enhance (Mo) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
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.
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'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+3.3323P] where P=(Fo^2^+2Fc^2^)/3'
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_chemical_oxdiff_formula         'C14 H8 N2 O12 Fe2'
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O5(H5), O6(H6A,H6B), O7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5A)
;
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_olex2_submission_special_instructions 'No special instructions were received'