A New Bimetallic Intercalated 3-D Assembly Magnet [{(323)Ni}3{FeIII(CN)6}2]n.12nH2O (323 =N,N'-Bis(3-aminopropyl) Ethylenediamine): An Unprecedented Concomitant Presence of Meridional and Facial Arrangment of Ferricyanide Anion
Manas K. Saha; María C. Morón; Fernando Palacio; Ivan Bernal; Inorganic Chemistry 44 (2005) 1354–1361; doi:10.1021/ic048947f

data_4308774
_publ_section_title
;
A New Bimetallic Intercalated 3-D Assembly Magnet
[{(323)Ni}3{FeIII(CN)6}2]n.12nH2O (323 =N,N'-Bis(3-aminopropyl)
Ethylenediamine): An Unprecedented Concomitant Presence of Meridional and
Facial Arrangment of Ferricyanide Anion
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1354
_journal_page_last               1361
_journal_paper_doi               10.1021/ic048947f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C36 H90 Fe2 N24 Ni3 O12'
_chemical_formula_weight         1339.15
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.656(2)
_cell_length_b                   15.291(2)
_cell_length_c                   50.912(7)
_cell_measurement_temperature    100(2)
_cell_volume                     12188(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.1309
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            25830
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5648
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.54
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         13881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.198
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+22.6398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                7955
_reflns_number_total             13881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048947fsi20040803_083237.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4308774