Towards a better understanding of magnetic exchange mediated by hydrogen bonds in Mn(iii)/Fe(iii) salen-type supramolecular dimers.
Nemec, Ivan; Herchel, Radovan; Silha, Tomáš; Trávníček, Zdeněk; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15602–15616; doi:10.1039/c4dt02025a

data_7032037
_publ_section_title
;
 Towards a better understanding of magnetic exchange mediated by hydrogen
 bonds in Mn(iii)/Fe(iii) salen-type supramolecular dimers.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15602
_journal_page_last               15616
_journal_paper_doi               10.1039/c4dt02025a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C62.5 H50 Fe Mn2 N10 O10.5'
_chemical_formula_weight         1274.85
_chemical_name_systematic
;
(aqua-methanole(N,N'-(ethane-1,2-diylbis(nitrilomethylylidene))dinaphthalen-2-
olato-N,N')-manganesse(iii) (m-Cyano)-methanole-tricyano-nitrosyl(N,N'-(ethane-
1,2-diylbis(nitrilomethylylidene))dinaphthalen-2-olato-N,N')-iron(ii) methanole 
solvate monohydrate
;
_space_group_IT_number           2
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_atom_sites_solution_primary     direct
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_cell_length_b                   15.3822(4)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.1964
_cell_measurement_theta_min      2.9249
_cell_volume                     2782.45(14)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'
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_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)'
_diffrn_measurement_method
;
Rotation method data acquisition using omega and phi scans
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1310
_exptl_crystal_size_max          0.19
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_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     815
_refine_ls_number_reflns         9726
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                6678
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02025a2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7032033--7032037.cif.'
_cod_original_cell_volume        2782.45(13)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C62.50 H50 Fe Mn2 N10 O10.50'
_cod_database_code               7032037