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_7054412
_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         'C108 H100 Fe Mn6 N18 O14, 2(C4 N3), 4(H2 O)'
_chemical_formula_sum            'C116 H108 Fe Mn6 N24 O18'
_chemical_formula_weight         2511.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.555(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.392(4)
_cell_length_b                   17.417(6)
_cell_length_c                   24.344(7)
_cell_measurement_reflns_used    507
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     5542(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51647
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         14691
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0540P)^2^+0.1382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                8360
_reflns_number_total             14691
_reflns_threshold_expression     I>2\s(I)
_cod_duplicate_entry             7054283
_cod_data_source_file            c4nj00427b2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7054412