Symmetry Breaking of α-[H2W12O40](6-) Depends on the Transformation of Isopolyoxotungstates.
Chi, Ying-Nan; Shen, Pan-Pan; Cui, Feng-Yun; Lin, Zheng-Guo; Chen, Shi-Lu; Hu, Chang-Wen; Inorganic chemistry 53 (2014) 5029–5036; doi:10.1021/ic500062j

data_4338333
_publ_section_title
;
 Symmetry Breaking of \a-[H2W12O40](6-) Depends on the Transformation of
 Isopolyoxotungstates.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5029
_journal_page_last               5036
_journal_paper_doi               10.1021/ic500062j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C60 H49 Cu3 N12 O43 W12'
_chemical_formula_weight         4022.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   12.145(2)
_cell_length_b                   25.160(5)
_cell_length_c                   28.001(5)
_cell_measurement_temperature    296(2)
_cell_volume                     8556(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38653
_diffrn_reflns_theta_full        23.62
_diffrn_reflns_theta_max         23.62
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    16.881
_exptl_crystal_density_diffrn    3.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7245
_refine_diff_density_max         2.212
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.250
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         12615
_refine_ls_number_restraints     1369
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.101
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+2.2905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                11177
_reflns_number_total             12615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500062j_si_002.cif
_cod_data_source_block           compound_1b
_cod_depositor_comments
'Adding full bibliography for 4338332--4338336.cif.'
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4338333