Gradual Thermal Spin-Crossover Mediated by a Reentrant Z' = 1 →Z' = 6 →Z' = 1 Phase Transition.
Kulmaczewski, Rafal; Cespedes, Oscar; Halcrow, Malcolm A.; Inorganic chemistry 56 (2017) 3144–3148; doi:10.1021/acs.inorgchem.7b00071

data_4345269
_publ_section_title
;
 Gradual Thermal Spin-Crossover Mediated by a Reentrant Z' = 1
 \\rightarrow Z' = 6 \\rightarrow Z' = 1 Phase Transition.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3144
_journal_page_last               3148
_journal_paper_doi               10.1021/acs.inorgchem.7b00071
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C18 H21 Fe N7 S3, 2(B F4)'
_chemical_formula_sum            'C18 H21 B2 F8 Fe N7 S3'
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_chemical_name_systematic
; 
[Tris-(4-{thiazol-4-yl}-3-aza-3-butenyl)amine]iron(II) 
di-tetrafluoroborate
;
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_cell_angle_beta                 103.267(2)
_cell_angle_gamma                90.00
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; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.689
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_exptl_crystal_description       cube
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_exptl_crystal_size_min          0.18
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_refine_ls_number_reflns         4910
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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^)+(0.0702P)^2^+7.4298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                4465
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_reflns_threshold_expression     >2sigma(I)
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_cod_depositor_comments
'Adding full bibliography for 4345268--4345275.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4345269