Polyoxotungstates now also with pentagonal units: supramolecular chemistry and tuning of magnetic exchange in {(M)M5}12V30 Keplerates (M = Mo, W).
Todea, Ana Maria; Merca, Alice; Bögge, Hartmut; Glaser, Thorsten; Engelhardt, Larry; Prozorov, Ruslan; Luban, Marshall; Müller, Achim; Chemical communications (Cambridge, England) 34 (2009) 3351–3353; doi:10.1039/b907188a

data_7104536
_publ_section_title
;
 Polyoxotungstates now also with pentagonal units: supramolecular
 chemistry and tuning of magnetic exchange in {(M)M5}12V30 Keplerates
 (M = Mo, W).
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3351
_journal_page_last               3353
_journal_paper_doi               10.1039/b907188a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'H426 K34 O549 S13 V32 W72'
_chemical_formula_weight         25826.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.3141(16)
_cell_length_b                   38.7680(18)
_cell_length_c                   38.5949(17)
_cell_measurement_reflns_used    7712
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.83
_cell_measurement_theta_min      2.22
_cell_volume                     52839(4)
_computing_cell_refinement       'SAINT (Bruker AXS, 2001)'
_computing_data_collection       'SMART (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT (Bruker AXS, 2001)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS SMART 1K'
_diffrn_measurement_method       omega-scan
_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  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            152606
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    16.581
_exptl_absorpt_correction_T_max  0.1362
_exptl_absorpt_correction_T_min  0.0901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             46944
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.685
_refine_diff_density_min         -2.594
_refine_diff_density_rms         0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1593
_refine_ls_number_reflns         29183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+3489.7126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                20684
_reflns_number_total             29183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907188a.txt
_cod_data_source_block           mu1740b
_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               7104536