Determination of ZFS parameters from the EPR spectra of mono-, di- and trinuclear Mn(II) complexes: impact of magnetic coupling.
Escriche-Tur, Luis; Font-Bardia, Mercè; Albela, Belén; Corbella, Montserrat; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2699–2714; doi:10.1039/c6dt04012h

data_7041720
_publ_section_title
;
 Determination of ZFS parameters from the EPR spectra of mono-, di- and
 trinuclear Mn(II) complexes: impact of magnetic coupling.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2699
_journal_page_last               2714
_journal_paper_doi               10.1039/c6dt04012h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C56 H46 Mn2 N8 O6, 2(Cl O4)'
_chemical_formula_sum            'C56 H46 Cl2 Mn2 N8 O14'
_chemical_formula_weight         1235.79
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2016-12-14 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                113.12(2)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     1388.6(10)
_computing_cell_refinement       'AUTOMAR (Claudio Klein, 2007)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.755
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0281
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.1412P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_total             6090
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 7041716--7041723.cif.'
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