Spin Crossover Behavior in a Series of Iron(III) Alkoxide Complexes.
Ortega-Villar, Norma; Guerrero-Estrada, Areli Yesareth; Piñeiro-López, Lucía; Muñoz, M Carmen; Flores-Álamo, Marcos; Moreno-Esparza, Rafael; Real, José A; Ugalde-Saldívar, Víctor M; Inorganic chemistry 54 (2015) 3413–3421; doi:10.1021/ic503081x

data_4342683
_publ_section_title
;
 Spin Crossover Behavior in a Series of Iron(III) Alkoxide Complexes.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3413
_journal_page_last               3421
_journal_paper_doi               10.1021/ic503081x
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C29 H34 Fe N5 O2, 2(F6 P) '
_chemical_formula_sum            'C29 H34 F12 Fe N5 O2 P2'
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_space_group_IT_number           61
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_R_equivalents  0.054
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        CrysAlisPro, Agilent Technologies,
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Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark green'
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_refine_ls_number_parameters     463
_refine_ls_number_reflns         6530
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+10.8391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                5218
_reflns_number_total             6530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic503081x_si_001.cif
_cod_data_source_block           febzeg-2-130K-RF
_cod_depositor_comments
'Adding full bibliography for 4342677--4342686.cif.'
_cod_database_code               4342683
_shelx_estimated_absorpt_t_min   0.902
_shelx_estimated_absorpt_t_max   0.914