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_7013828
_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
;
' Co2(H2O)2 Fe2 P4 W30 O112  14-, Na14  14+, (H2O)64'
;
_chemical_formula_sum            'Co2 Fe2 H132 Na14 O178 P4 W30'
_chemical_formula_weight         9171.8
_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                92.352(9)
_cell_angle_beta                 95.650(9)
_cell_angle_gamma                118.634(8)
_cell_formula_units_Z            1
_cell_length_a                   13.6645(16)
_cell_length_b                   13.8257(16)
_cell_length_c                   21.173(2)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     3475.9(7)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_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
;
SIR97 (Altomare et al, 1999)
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30646
_diffrn_reflns_theta_full        21.037
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.687
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.4
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
DIFABS (Walker & Stuart, 1983)
;
_exptl_crystal_colour            ' dark orange '
_exptl_crystal_density_diffrn    4.38
_exptl_crystal_description       ' stick '
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         5.16
_refine_diff_density_min         -6.45
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0657
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7195
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.007025
_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

1.06 0.975 0.624
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1558
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0894
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                7195
_reflns_number_total             15433
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b315088g.txt
_cod_data_source_block           compound_Co2Fe2P4W30
_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_cell_volume        3476.0(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' H132 Co2 Fe2 Na14 O178 P4 W30 '
_cod_database_code               7013828
_refine_ls_r_factor_ref          0.0795
_reflns_number_all               15419