Formation of 1 ∶ 1 and 2 ∶ 2 complexes of Ce(III) with the heteropolytungstate anion α2-[P2W17O61]10−, and their interaction with proline. The structure of [Ce2(P2W17O61)2(H2O)8]14−
Masahiro Sadakane; Angelo Ostuni; Michael T. Pope; J. Chem. Soc., Dalton Trans.  (2002) 63–67; doi:10.1039/b105967j

data_7010965
_publ_section_title
;
 Formation of 1 &#x2236; 1 and 2 &#x2236; 2 complexes of Ce(III) with
 the heteropolytungstate anion \a2-[P2W17O61]10&#x2212;, and their
 interaction with proline. The structure of
 [Ce2(P2W17O61)2(H2O)8]14&#x2212;
;
_journal_issue                   1
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              63
_journal_page_last               67
_journal_paper_doi               10.1039/b105967j
_journal_year                    2002
_chemical_formula_sum            'Ce2 H88 K N13 O140 P4 W34'
_chemical_formula_weight         9204.95
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 93.5700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   46.1124(6)
_cell_length_b                   12.74510(10)
_cell_length_c                   26.4624(2)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      0.88
_cell_volume                     15522.0(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1610
_diffrn_reflns_av_sigmaI/netI    0.1450
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            84148
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         0.88
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    25.825
_exptl_absorpt_correction_T_max  0.4248
_exptl_absorpt_correction_T_min  0.0966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             16040
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.17
_refine_diff_density_max         4.656
_refine_diff_density_min         -2.961
_refine_diff_density_rms         0.574
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         18856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.0799
_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^)+(0.0434P)^2^+753.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                11139
_reflns_number_total             18856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105967j.txt
_cod_data_source_block           fresh
_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 2.4.1 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      C2/c
_cod_original_formula_sum        'H88 Ce2 K N13 O140 P4 W34'
_cod_database_code               7010965