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_4338334
_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            'C40 H28 Cu2 N8 O45 W12'
_chemical_formula_weight         3673.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 110.1410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.7827(12)
_cell_length_b                   10.1372(5)
_cell_length_c                   25.3918(12)
_cell_measurement_temperature    296(2)
_cell_volume                     6230.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18009
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    22.833
_exptl_crystal_density_diffrn    3.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6520
_refine_diff_density_max         2.626
_refine_diff_density_min         -3.734
_refine_diff_density_rms         0.656
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7055
_refine_ls_number_restraints     1002
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+21.8646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                6378
_reflns_number_total             7055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500062j_si_002.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 4338332--4338336.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4338334