Control of the spin state by charge and ligand substitution: two-step spin crossover behaviour in a novel neutral iron(ii) complex.
Seredyuk, Maksym; Znovjyak, Kateryna O.; Kusz, Joachim; Nowak, Maria; Muñoz, M Carmen; Real, Jose Antonio; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16387–16394; doi:10.1039/c4dt01885k

data_7032079
_publ_section_title
;
 Control of the spin state by charge and ligand substitution: two-step
 spin crossover behaviour in a novel neutral iron(ii) complex.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16387
_journal_page_last               16394
_journal_paper_doi               10.1039/c4dt01885k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
;
 C40 H26 Fe N8, 2(C H Cl3)
;
_chemical_formula_sum            'C42 H28 Cl6 Fe N8'
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_symmetry_space_group_name_Hall  '-P 2yn'
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_molecular_graphics
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Mercury (Macrae et al., 2006), Diamond (Brandenburg, 2007)
;
_computing_publication_material  'publcif (Westrip, 2010)'
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_diffrn_ambient_temperature      250(1)
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_diffrn_measured_fraction_theta_max 0.997
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;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_limit_l_min       -20
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1856
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_refine_ls_number_reflns         7211
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_refine_ls_R_factor_all          0.0903
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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^)+(0.1039P)^2^+6.3967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2081
_reflns_number_gt                5556
_reflns_number_total             7211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01885k1.cif
_cod_data_source_block           250k_Compound4
_cod_depositor_comments
'Adding full bibliography for 7032074--7032079.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7032079