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_7054284
_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         'C112 H116 Fe Mn6 N18 O18, 2(Cl O4), 8(H2 O)'
_chemical_formula_sum            'C112 H132 Cl2 Fe Mn6 N18 O34'
_chemical_formula_weight         2730.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.9655(4)
_cell_length_b                   22.9655(4)
_cell_length_c                   22.9655(4)
_cell_measurement_reflns_used    28619
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.1730
_cell_measurement_theta_min      1.8480
_cell_volume                     12112.3(4)
_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      120(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.935
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            58343
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         31.16
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       black
_exptl_crystal_F_000             5648
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.578
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         6117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0590P)^2^+9.7351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                5373
_reflns_number_total             6117
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4nj00427b2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7054282--7054284.cif.'
_cod_original_sg_symbol_Hall     '-P 2ac 2ab'
_cod_database_code               7054284