Chiral Polyoxotungstates. 1. Stereoselective Interaction of Amino Acids with Enantiomers of [CeIII(α1-P2W17O61)(H2O)x]7-. The Structure of dl-[Ce2(H2O)8(P2W17O61)2]14-
Masahiro Sadakane; Michael H. Dickman; Michael T. Pope; Inorganic Chemistry 40 (2001) 2715–2719; doi:10.1021/ic0014383

data_4319778
_publ_section_title
;
 Chiral Polyoxotungstates. 1. Stereoselective Interaction of Amino Acids
 with Enantiomers of [CeIII(\a1-P2W17O61)(H2O)x]7-. The Structure of
 dl-[Ce2(H2O)8(P2W17O61)2]14-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2715
_journal_page_last               2719
_journal_paper_doi               10.1021/ic0014383
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Ce2 H124 K0.5 N13.5 O157 P4 W34'
_chemical_formula_weight         9500.70
_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                99.6170(10)
_cell_angle_beta                 105.4500(10)
_cell_angle_gamma                101.1320(10)
_cell_formula_units_Z            2
_cell_length_a                   15.8523(9)
_cell_length_b                   17.4382(10)
_cell_length_c                   29.3322(16)
_cell_measurement_reflns_used    8137
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.23
_cell_volume                     7460.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            86451
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    26.866
_exptl_absorpt_correction_T_max  0.245
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8352
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.479
_refine_diff_density_min         -3.585
_refine_diff_density_rms         0.576
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         35882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0470P)^2^+218.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                24546
_reflns_number_total             35882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0014383.cif
_cod_data_source_block           a1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'H124 Ce2 K0.50 N13.50 O157 P4 W34'
_cod_database_code               4319778