A novel polyoxo(thio)molybdenum(V) sulfite compound: Synthesis and crystal structure of {[Mo2V(�-S)2O2]6(�3-SO3)4(�-SO3)12}20? anion
Miras, Haralampos N.; Derek Woollins, J.; Slawin, Alexandra M.; Raptis, Raphael; Baran, Peter; Kabanos, Themistoklis A.; Dalton Transactions  (2003) 3668–; doi:10.1039/b309473c

data_7013514
_publ_section_title
;
 A novel polyoxo(thio)molybdenum(V) sulfite compound: Synthesis and
 crystal structure of
 {[Mo2V(&#xFFFD;-S)2O2]6(&#xFFFD;3-SO3)4(&#xFFFD;-SO3)12}20? anion
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3668
_journal_paper_doi               10.1039/b309473c
_journal_year                    2003
_chemical_formula_moiety
;
[Me4N]2(NH4)2[W9O9(mu-S)8(mu3-O)4(mu-OH)8(H2O)].8H2O
;
_chemical_formula_sum            'C8 H58 N4 O30 S8 W9'
_chemical_formula_weight         2601.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_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            2
_cell_length_a                   15.762(4)
_cell_length_b                   15.762(4)
_cell_length_c                   11.375(4)
_cell_measurement_temperature    299(2)
_cell_volume                     2826.0(14)
_computing_cell_refinement       'BRUKER SMART-NT V5.0'
_computing_data_collection       'BRUKER SMART-NT V5.0'
_computing_data_reduction        'BRUKER SAINT-NT V5/6.0'
_computing_molecular_graphics    'BRUKER SHELXTL-NT V5.1'
_computing_publication_material  'BRUKER SHELXTL-NT V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker AXS SMART 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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8523
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    18.603
_exptl_absorpt_correction_T_max  0.1541
_exptl_absorpt_correction_T_min  0.0568
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.642
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+28.6075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                1575
_reflns_number_total             1758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309473c.txt
_cod_data_source_block           rgr040
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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        2825.8(12)
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               7013514