A new polyoxometalate-based 3d‒4f heterometallic aggregate: a model for the design and synthesis of new heterometallic clusters
Chen, Weilin; Li, Yangguang; Wang, Yonghui; Wang, Enbo; Zhang, Zhiming; Dalton Transactions  (2008) 865–867; doi:10.1039/b717419e

data_7003604
_publ_section_title
;
 A new polyoxometalate-based 3d--4f heterometallic aggregate: a model
 for the design and synthesis of new heterometallic clusters
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              865
_journal_page_last               867
_journal_paper_doi               10.1039/b717419e
_journal_year                    2008
_chemical_formula_sum            'C14 H114 As3 Ce3 Fe3 K4.5 N8 Na8.5 O156 W30'
_chemical_formula_weight         9590.67
_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                95.7770(10)
_cell_angle_beta                 111.6020(10)
_cell_angle_gamma                107.6850(10)
_cell_formula_units_Z            2
_cell_length_a                   19.9015(15)
_cell_length_b                   20.1830(15)
_cell_length_c                   22.7851(17)
_cell_measurement_temperature    293(2)
_cell_volume                     7870.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.1228
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39904
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.826
_exptl_absorpt_correction_T_max  0.0774
_exptl_absorpt_correction_T_min  0.0574
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    4.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8504
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.709
_refine_diff_density_min         -4.507
_refine_diff_density_rms         0.544
_refine_ls_extinction_coef       0.000056(7)
_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   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         27359
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0790P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                17759
_reflns_number_total             27359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717419e.txt
_cod_data_source_block           c1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_sg_symbol_H-M      P-1
_cod_original_formula_sum
'C14 H114 As3 Ce3 Fe3 K4.50 N8 Na8.50 O156 W30'
_cod_database_code               7003604