A New Oxomolybdate Component Extracted from the "Virtual Dynamic Library" Yielding the Macrocyclic Anion [(MoVI8O28)4(MoV2O2S2)4]24-
Vladimir S. Korenev; Antoine G. Boulay; Anne Dolbecq; Maxim N. Sokolov; Akram Hijazi; Sébastien Floquet; Vladimir P. Fedin; Emmanuel Cadot; Inorganic Chemistry 49 (2010) 9740–9742; doi:10.1021/ic101545w

data_4316985
_publ_section_title
;
 A New Oxomolybdate Component Extracted from the "Virtual Dynamic Library"
 Yielding the Macrocyclic Anion [(MoVI8O28)4(MoV2O2S2)4]24-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9740
_journal_page_last               9742
_journal_paper_doi               10.1021/ic101545w
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Mo40 O140 S8'
_chemical_formula_weight         6334.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   none
_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                   18.658(2)
_cell_length_b                   23.714(3)
_cell_length_c                   40.864(5)
_cell_measurement_reflns_used    6399
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.20
_cell_volume                     18081(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1475
_diffrn_reflns_av_sigmaI/netI    0.1255
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            95863
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    2.850
_exptl_absorpt_correction_T_max  0.7637
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             11712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.777
_refine_diff_density_min         -2.052
_refine_diff_density_rms         0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     834
_refine_ls_number_reflns         16353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.0958
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1521P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2606
_refine_ls_wR_factor_ref         0.2826
_reflns_number_gt                9399
_reflns_number_total             16353
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic101545w_si_003.cif
_cod_data_source_block           cadot_Mo40
_cod_original_cell_volume        18080(4)
_cod_database_code               4316985