Mixed-metal sandwich complexes [M(II)2(H2O)2Fe(III)2(P2W15O56)2]14- (M(II) = Co, Mn): synthesis and stability. The molecular structure of [M(II)2(H2O)2Fe(III)2(P2W15O56)2]14-.
Ruhlmann, Laurent; Canny, Jacqueline; Vaissermann, Jacqueline; Thouvenot, René; Dalton transactions (Cambridge, England : 2003)  (2004) 794–800; doi:10.1039/b315088g

data_7013827
_publ_section_title
;
 Mixed-metal sandwich complexes [M(II)2(H2O)2Fe(III)2(P2W15O56)2]14-
 (M(II) = Co, Mn): synthesis and stability. The molecular structure of
 [M(II)2(H2O)2Fe(III)2(P2W15O56)2]14-.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              794
_journal_page_last               800
_journal_paper_doi               10.1039/b315088g
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety
;
Fe2 Mn2 O112 P4 W30 (H2O)2  14-, Na14   14+, (H2O)55
;
_chemical_formula_sum            'Fe2 H114 Mn2 Na14 O169 P4 W30'
_chemical_formula_weight         9001.6
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.22(6)
_cell_angle_beta                 103.26(4)
_cell_angle_gamma                118.86(7)
_cell_formula_units_Z            1
_cell_length_a                   13.829(9)
_cell_length_b                   13.961(16)
_cell_length_c                   23.110(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      12
_cell_volume                     3769(6)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
'RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)'
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15391
_diffrn_reflns_theta_full        25.963
_diffrn_reflns_theta_max         25.963
_diffrn_reflns_theta_min         1.681
_diffrn_standards_decay_%        10.80
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    23.3
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
DIFABS (Walker & Stuart, 1983)
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    3.97
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         5.42
_refine_diff_density_min         -4.84
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1511
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         5952
_refine_ls_R_factor_all          0.1734
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.002645
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

25.4 -11.7 9.90 9.73 -0.550
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0967
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0742
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                5952
_reflns_number_total             14741
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b315088g.txt
_cod_data_source_block           compound_Mn2Fe2P4W30
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' H114 Fe2 Mn2 Na14 O169 P4 W30 '
_cod_database_code               7013827
_refine_ls_r_factor_ref          0.0728
_reflns_number_all               14741