A New Supramolecular Assembly Based on Triple-Dawson-Type Polyoxometalate and 3d-4f Heterometallic Cluster
Yun-Wu Li; Yang-Guang Li; Yong-Hui Wang; Xiao-Jia Feng; Ying Lu; En-Bo Wang; Inorganic Chemistry 48 (2009) 6452–6458; doi:10.1021/ic9001362

data_4302606
_publ_section_title
;
A New Supramolecular Assembly Based on Triple-Dawson-Type Polyoxometalate
and 3d-4f Heterometallic Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6452
_journal_page_last               6458
_journal_paper_doi               10.1021/ic9001362
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C24 H54 Ce6 Mn10 Na20 O255 P6 W48'
_chemical_formula_weight         15283.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_atom_sites_solution_hydrogens   none
_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            2
_cell_length_a                   24.959(4)
_cell_length_b                   24.959(4)
_cell_length_c                   26.923(5)
_cell_measurement_temperature    150(2)
_cell_volume                     14525(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1399
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            107511
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.420
_exptl_absorpt_correction_T_max  0.1056
_exptl_absorpt_correction_T_min  0.0694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi  8 March, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             13396
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.758
_refine_diff_density_min         -2.292
_refine_diff_density_rms         0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5899
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+303.2493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                3946
_reflns_number_total             5899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9001362_si_002.cif
_cod_data_source_block           l8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4302606