Ferromagnetically coupled dimer of Cu(II)-substituted gamma-decatungstosilicate.
Liu, Hongsheng; Gómez-García, Carlos J; Peng, Jun; Feng, Yuhua; Su, Zhongmin; Sha, Jingquan; Wang, Lixia; Inorganic chemistry 46 (2007) 10041–10043; doi:10.1021/ic701296m

data_4339368
_publ_section_title
;
 Ferromagnetically coupled dimer of Cu(II)-substituted
 gamma-decatungstosilicate.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10041
_journal_page_last               10043
_journal_paper_doi               10.1021/ic701296m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Ca4 Cu4 O112 Si2 W16'
_chemical_formula_weight         5204.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.6280(10)
_cell_angle_beta                 73.2190(10)
_cell_angle_gamma                88.8690(10)
_cell_formula_units_Z            1
_cell_length_a                   10.9084(8)
_cell_length_b                   13.1056(10)
_cell_length_c                   17.8439(14)
_cell_measurement_reflns_used    12867
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.66
_cell_volume                     2280.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0729
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12867
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    21.389
_exptl_crystal_colour            'PALE BLUE'
_exptl_crystal_density_diffrn    3.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.041
_refine_diff_density_max         4.075
_refine_diff_density_min         -6.178
_refine_diff_density_rms         0.673
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         8761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1113P)^2^+18.5167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1854
_reflns_number_gt                7712
_reflns_number_total             8761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701296m-file004.cif
_cod_data_source_block           ds1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339368