Synthesis, structure and magnetism of a new dimeric silicotungstate: K9Na2Cu0.5[γ-Cu2(H2O)SiW8O31]2·38H2O
Luo, Zhen; Kögerler, Paul; Cao, Rui; Hakim, Imroz; Hill, Craig L.; Dalton Transactions  (2008) 54–; doi:10.1039/b711584a

data_7003082
_publ_section_title
;
 Synthesis, structure and magnetism of a new dimeric silicotungstate:
 K9Na2Cu0.5[\g-Cu2(H2O)SiW8O31]2&#x00B7;38H2O
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              54
_journal_paper_doi               10.1039/b711584a
_journal_year                    2008
_chemical_formula_moiety
'(K 1+)9,(Na 1+)2, (Cu 2+)0.5, [Cu2 (H2 O) Si W8 O31 6-]2, 38(H2 O)'
_chemical_formula_sum            'Cu4.5 H80 K9 Na2 O102 Si2 W16'
_chemical_formula_weight         5394.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.165(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8173(9)
_cell_length_b                   19.5927(17)
_cell_length_c                   18.2517(16)
_cell_measurement_reflns_used    6433
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.19
_cell_volume                     3868.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56705
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    25.116
_exptl_absorpt_correction_T_max  0.3141
_exptl_absorpt_correction_T_min  0.0298
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.687
_refine_diff_density_min         -3.387
_refine_diff_density_rms         0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         9709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                7283
_reflns_number_total             9709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711584a.txt
_cod_data_source_block           zluo1220s
_cod_database_code               7003082