Fluxionality in a Paramagnetic Seven-Coordinate Iron(II) Complex: A Variable-Temperature, Two-Dimensional NMR and DFT Study
David G. Lonnon; Graham E. Ball; Ivan Taylor; Donald C. Craig; Stephen B. Colbran; Inorganic Chemistry 48 (2009) 4863–4872; doi:10.1021/ic900233d

data_4302211
_publ_section_title
;
Fluxionality in a Paramagnetic Seven-Coordinate Iron(II) Complex: A
Variable-Temperature, Two-Dimensional NMR and DFT Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4863
_journal_page_last               4872
_journal_paper_doi               10.1021/ic900233d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C31 H31 Fe N7 2+,2(Cl O4 1-)'
_chemical_formula_sum            'C31 H31 Cl2 Fe N7 O8'
_chemical_formula_weight         756.4
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                71.41(3)
_cell_angle_beta                 67.61(3)
_cell_angle_gamma                70.58(3)
_cell_formula_units_Z            2
_cell_length_a                   11.409(6)
_cell_length_b                   12.660(6)
_cell_length_c                   13.691(8)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1682.0(16)
_computing_cell_refinement       'CAD4 Version 5.0, (Schagen et al, 1989)'
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_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
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