Polyoxotungstate-encapsulated Gd(6) and Yb(10) complexes.
Hussain, Firasat; Gable, Robert W; Speldrich, Manfred; Kögerler, Paul; Boskovic, Colette; Chemical communications (Cambridge, England) 34 (2009) 328–330; doi:10.1039/b813173b

data_7104133
_publ_section_title
;
 Polyoxotungstate-encapsulated Gd(6) and Yb(10) complexes.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              328
_journal_page_last               330
_journal_paper_doi               10.1039/b813173b
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety
;
C8 H85 As10 O352 W88 Yb10, Cs7,Na3, 2(Cs0.66 Na0.34),2(Cs1.23 Na0.77),
2(Cs0.26 Na0.74),2(Cs0.13 Na0.87),2(Cs0.13 Na0.87),2(Cs0.06 Na0.94), 84(H2 O)
;
_chemical_formula_sum            'C8 H253 As10 Cs15.31 Na15.69 O436 W88 Yb10'
_chemical_formula_weight         28381.07
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.632(2)
_cell_angle_beta                 70.009(2)
_cell_angle_gamma                76.675(3)
_cell_formula_units_Z            1
_cell_length_a                   21.476(3)
_cell_length_b                   24.164(3)
_cell_length_c                   27.725(4)
_cell_measurement_reflns_used    6755
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      2.21
_cell_volume                     12644(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.1624
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            67318
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    23.598
_exptl_absorpt_correction_T_max  0.5009
_exptl_absorpt_correction_T_min  0.0566
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             12346
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         6.425
_refine_diff_density_min         -5.627
_refine_diff_density_rms         0.742
_refine_ls_extinction_coef       0.000058(6)
_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   1.017
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1511
_refine_ls_number_reflns         44054
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0938
_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^)+(0.1177P)^2^+553.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2223
_refine_ls_wR_factor_ref         0.2536
_reflns_number_gt                27391
_reflns_number_total             44054
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b813173b.txt
_cod_data_source_block           fh36
_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_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104133