Hexameric polyoxometalates decorated by six 3d-4f heterometallic clusters.
Zhang, Zhi-Ming; Li, Yang-Guang; Yao, Shuang; Wang, En-Bo; Dalton transactions (Cambridge, England : 2003) 40 (2011) 6475–6479; doi:10.1039/c1dt10133a

data_7015837
_publ_section_title
;
 Hexameric polyoxometalates decorated by six 3d-4f heterometallic
 clusters.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6475
_journal_page_last               6479
_journal_paper_doi               10.1039/c1dt10133a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C6 H76 Dy3 Fe3 K4.5 N6 Na7.5 O137 Si3 W30'
_chemical_formula_weight         9027.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   29.171(4)
_cell_length_b                   29.171(4)
_cell_length_c                   33.538(7)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     24716(7)
_computing_cell_refinement       auto
_computing_data_collection       auto
_computing_data_reduction        auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.1770
_diffrn_reflns_av_sigmaI/netI    0.1352
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            67891
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.695
_exptl_absorpt_correction_T_max  0.1220
_exptl_absorpt_correction_T_min  0.0738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             23736
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.550
_refine_diff_density_min         -2.690
_refine_diff_density_rms         0.551
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         12504
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0644
_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^)+(0.0530P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                7999
_reflns_number_total             12504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10133a.txt
_cod_data_source_block           1
_cod_depositor_comments
;

2024-03-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C12 H152 Dy6 Fe6 K9 N12 Na15 O274 Si6 W60'
_cod_original_formula_weight         18055.85
_cod_original_formula_units_Z            3
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7015837