Heterometallic complexes combining [MnIII(salpn)]+and [Fe(CN)6]4−units as the products of reactions between [MnIII(salpn)(H2O)C(CN)3] and [Fe(CN)6]3−/4−
Kopotkov, Vyacheslav A.; Yagubskii, Eduard B.; Simonov, Sergey V.; Zorina, Leokadiya V.; Starichenko, Denis V.; Korolyov, Alexander V.; Ustinov, Vladimir V.; Shvachko, Yuri N.; New Journal of Chemistry 38 (2014) 4167–; doi:10.1039/C4NJ00427B

data_7054411
_publ_section_title
;
 Heterometallic complexes combining [MnIII(salpn)]+and
 [Fe(CN)6]4&#x2212;units as the products of reactions between
 [MnIII(salpn)(H2O)C(CN)3] and [Fe(CN)6]3&#x2212;/4&#x2212;
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4167
_journal_paper_doi               10.1039/C4NJ00427B
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C74.6 H73.2 Fe Mn4 N14 O12, 1.6(H2 O)'
_chemical_formula_sum            'C74.6 H76.4 Fe Mn4 N14 O13.6'
_chemical_formula_weight         1662.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.31(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.644(4)
_cell_length_b                   14.872(2)
_cell_length_c                   14.938(2)
_cell_measurement_reflns_used    5765
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.0734
_cell_measurement_theta_min      1.9931
_cell_volume                     4092.7(13)
_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    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.1201
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26171
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         31.14
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1714
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         11460
_refine_ls_number_restraints     539
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                6319
_reflns_number_total             11460
_reflns_threshold_expression     >2\s(I)
_cod_duplicate_entry             7054282
_cod_data_source_file            c4nj00427b2.cif
_cod_data_source_block           2
_cod_original_cell_volume        4092.7(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7054411