Assembly Chemistry between Lanthanide Cations and Monovacant Keggin Polyoxotungstates: Two Types of Lanthanide Substituted Phosphotungstates [{(α-PW11O39H)Ln(H2O)3}2]6−and [{(α-PW11O39)Ln(H2O)(η2,μ-1,1)-CH3COO}2]10−
Niu, Jingyang; Wang, Kaihua; Chen, Huanni; Zhao, Junwei; Ma, Pengtao; Wang, Jingping; Li, Mingxue; Bai, Yan; Dang, Dongbin; Crystal Growth & Design 9 (2009) 4362–; doi:10.1021/cg900248j

data_4509532
_publ_section_title
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 Assembly Chemistry between Lanthanide Cations and Monovacant Keggin
 Polyoxotungstates: Two Types of Lanthanide Substituted Phosphotungstates
 [{(\a-PW11O39H)Ln(H2O)3}2]6&#x2212;and
 [{(\a-PW11O39)Ln(H2O)(\h2,\m-1,1)-CH3COO}2]10&#x2212;
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_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4362
_journal_paper_doi               10.1021/cg900248j
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C44 H142 N10 O90 P2 Tb2 W22'
_chemical_formula_weight         6676.16
_chemical_name_systematic
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 ?

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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.6940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.0043(17)
_cell_length_b                   12.7529(9)
_cell_length_c                   22.2642(16)
_cell_measurement_reflns_used    6398
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.30
_cell_volume                     6450.3(8)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32378
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    20.729
_exptl_absorpt_correction_T_max  0.2310
_exptl_absorpt_correction_T_min  0.1180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5968
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.058
_refine_diff_density_min         -2.146
_refine_diff_density_rms         0.304
_refine_ls_extinction_coef       0.000011(2)
_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   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         11330
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                8137
_reflns_number_total             11330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900248jsup7.cif
_cod_data_source_block           njy1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4509532