[Mo8S4O12(OH)8(C2O4)]: a novel polyoxothiomolybdate ring synthesized via a hydrothermal method
Zhan, Xiao-Ping; Lu, Can-Zhong; Yang, Wen-Bin; Ma, Hong-Wei; Wu, Chuan-De; Zhang, Quan-Zheng; Dalton Transactions  (2003) 1457–; doi:10.1039/b300828b

data_7012755
_publ_section_title
;
 [Mo8S4O12(OH)8(C2O4)]: a novel polyoxothiomolybdate ring synthesized
 via a hydrothermal method
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1457
_journal_paper_doi               10.1039/b300828b
_journal_year                    2003
_chemical_formula_sum            'C4 H30 Mo8 N O30.5 S4'
_chemical_formula_weight         1476.05
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_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            4
_cell_length_a                   14.8640(7)
_cell_length_b                   14.8640(7)
_cell_length_c                   21.4507(14)
_cell_measurement_temperature    293(2)
_cell_volume                     4739.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens Smart CCD'
_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  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10576
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.798613
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.620
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.310
_refine_ls_extinction_coef       0.00042(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2534
_refine_ls_wR_factor_ref         0.3075
_reflns_number_gt                1490
_reflns_number_total             2105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300828b.txt
_cod_data_source_block           b3
_cod_original_sg_symbol_H-M      P4/nnc
_cod_original_formula_sum        'C4 H30 Mo8 N O30.50 S4'
_cod_database_code               7012755