A redox-triggered structural rearrangement in an iodate-templated polyoxotungstate cluster cage
De-Liang Long; Jun Yan; Andreu Ruiz de la Oliva; Christoph Busche; Haralampos N. Miras; R. John Errington; Leroy Cronin; Chem.Commun. 49 (2013) 9731–; doi:10.1039/c3cc45659e

data_7109897
_publ_section_title
;
 A redox-triggered structural rearrangement in an iodate-templated
 polyoxotungstate cluster cage
;
_journal_name_full               Chem.Commun.
_journal_page_first              9731
_journal_paper_doi               10.1039/c3cc45659e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C42 H120 I N7 Na O85 W18'
_chemical_formula_weight         5542.63
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                89.751(2)
_cell_angle_beta                 87.320(2)
_cell_angle_gamma                70.905(2)
_cell_formula_units_Z            2
_cell_length_a                   14.1743(3)
_cell_length_b                   18.6898(4)
_cell_length_c                   21.2836(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5321.9(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1272
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.982
_exptl_absorpt_coefficient_mu    19.771
_exptl_crystal_density_diffrn    3.459
_exptl_crystal_F_000             4994
_refine_diff_density_max         2.997
_refine_diff_density_min         -3.456
_refine_diff_density_rms         0.687
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1101
_refine_ls_number_reflns         19759
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1028P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13244
_reflns_number_total             19759
_reflns_threshold_expression     'I > 2\s(I)'
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_shelxl_version_number           2013-4
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