Sandwich-type Germanotungstates: Structure and Magnetic Properties of the Dimeric Polyoxoanions [M~4~(H~2~O)~2~(GeW~9~O~34~)~2~]^12-^ (M = Mn^2+^, Cu^2+^, Zn^2+^, Cd^2+^)
Ulrich Kortz; Saritha Nellutla; Ashley C. Stowe; Naresh S. Dalal; Urs Rauwald; Welbeck Danquah; Didier Ravot; Inorganic Chemistry 43 (2004) 2308–2317; doi:10.1021/ic0354421

data_4310823
_publ_section_title
;
 Sandwich-type Germanotungstates: Structure and Magnetic Properties of the
 Dimeric Polyoxoanions [M~4~(H~2~O)~2~(GeW~9~O~34~)~2~]^12-^ (M = Mn^2+^,
 Cu^2+^, Zn^2+^, Cd^2+^)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2308
_journal_page_last               2317
_journal_paper_doi               10.1021/ic0354421
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Cd4 Ge2 Na12 O102.2 W18'
_chemical_formula_weight         5815.16
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.149(3)
_cell_angle_beta                 105.677(3)
_cell_angle_gamma                112.233(2)
_cell_formula_units_Z            1
_cell_length_a                   11.6923(17)
_cell_length_b                   12.8464(18)
_cell_length_c                   17.616(2)
_cell_measurement_reflns_used    5454
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.44
_cell_volume                     2268.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15192
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    24.470
_exptl_absorpt_correction_T_max  0.0923
_exptl_absorpt_correction_T_min  0.0318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2538
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.354
_refine_diff_density_min         -4.626
_refine_diff_density_rms         0.644
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         10490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0534P)^2^+118.2172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                8641
_reflns_number_total             10490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0354421si20031215_053049_1.cif
_cod_data_source_block           u123aabs
_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        2268.0(6)
_cod_original_formula_sum        'Cd4 Ge2 Na12 O102.20 W18'
_cod_database_code               4310823