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_4338335
_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            'C45 H33 Cu3 N9 O43 W12'
_chemical_formula_weight         3784.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.6890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1203(9)
_cell_length_b                   13.3697(7)
_cell_length_c                   28.7433(15)
_cell_measurement_temperature    296(2)
_cell_volume                     6962.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            33704
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    20.730
_exptl_crystal_density_diffrn    3.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6740
_refine_diff_density_max         1.638
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         12163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+15.7096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                10315
_reflns_number_total             12163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500062j_si_002.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
'Adding full bibliography for 4338332--4338336.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4338335