(1)H NMR spectroscopic elucidation in solution of the kinetics and thermodynamics of spin crossover for an exceptionally robust Fe(2+) complex.
Petzold, Holm; Djomgoue, Paul; Hörner, Gerald; Speck, J Matthäus; Rüffer, Tobias; Schaarschmidt, Dieter; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13798–13809; doi:10.1039/c6dt01895e

data_7040055
_publ_section_title
;
 (1)H NMR spectroscopic elucidation in solution of the kinetics and
 thermodynamics of spin crossover for an exceptionally robust Fe(2+)
 complex.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13798
_journal_page_last               13809
_journal_paper_doi               10.1039/c6dt01895e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C30 H34 Fe N6, 2(B F4)'
_chemical_formula_sum            'C30 H34 B2 F8 Fe N6'
_chemical_formula_weight         708.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2016-04-06 deposited with the CCDC.
2016-07-27 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      115
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_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_number            46925
_diffrn_reflns_point_group_measured_fraction_full 0.997
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;
CrysAlisPro 1.171.38.41l (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+10.3855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1273
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_reflns_number_gt                8887
_reflns_number_total             10500
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7040051--7040055.cif.'
_cod_database_code               7040055
_oxdiff_exptl_absorpt_empirical_full_min 0.870
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;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_shelxl_version_number           2013-4
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