Two new compounds constructed from polyoxoanions, metal ions and organic ligands
Shu-Yun Shi; Zhan-Lin Xu; Hong-Hui Teng; Ling-Zi Zhao; Xiao-Bing Cui; Ji-Qing Xu; Inorganica Chimica Acta 402 (2013) 123–127; doi:

data_1517129
_publ_section_title
;
 Two new compounds constructed from polyoxoanions, metal ions and organic
 ligands
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              123
_journal_page_last               127
_journal_volume                  402
_journal_year                    2013
_chemical_formula_sum            'C40 H44 Cu4 N8 O46 Si W12'
_chemical_formula_weight         3861.28
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.155(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.795(3)
_cell_length_b                   23.522(4)
_cell_length_c                   21.226(4)
_cell_measurement_temperature    293(2)
_cell_volume                     7763(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28539
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    18.880
_exptl_absorpt_correction_T_max  0.0674
_exptl_absorpt_correction_T_min  0.0430
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    3.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6904
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.31
_refine_diff_density_max         6.893
_refine_diff_density_min         -2.832
_refine_diff_density_rms         0.376
_refine_ls_extinction_coef       0.000028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         9862
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+709.7496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                8055
_reflns_number_total             9862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-402-123-127-1.cif
_cod_data_source_block           k
_cod_original_cell_volume        7762(2)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               1517129