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_4345275
_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 (re-entrant intermediate phase)
;
_space_group_IT_number           4
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_cell_angle_beta                 103.208(3)
_cell_angle_gamma                90.00
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_cell_measurement_reflns_used    8446
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      175(2)
_diffrn_detector_area_resol_mean 5.3095
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_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_theta_max         73.80
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0
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_diffrn_standards_interval_time  0
_diffrn_standards_number         0
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_exptl_absorpt_correction_T_min  0.715
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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    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
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_refine_diff_density_min         -1.607
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.514(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
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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^)+(0.1447P)^2^+30.6559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
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'Adding full bibliography for 4345268--4345275.cif.'
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