Novel cerium(iv) heteropolyoxotungstate containing two types of lacunary Keggin anions
Sousa, Filipa L.; Almeida Paz, Filipe A.; Cavaleiro, Ana M. V.; Klinowski, Jacek; Nogueira, Helena I. S.; Chemical Communications  (2004) 2656–2657; doi:10.1039/b409034a

data_7111416
_publ_section_title
;
 Novel cerium(iv) heteropolyoxotungstate containing two types of lacunary
 Keggin anions
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2656
_journal_page_last               2657
_journal_paper_doi               10.1039/b409034a
_journal_year                    2004
_chemical_formula_moiety         'H7 Ce2 O116 P3 W32, 28(H2 O), 10(K)'
_chemical_formula_sum            'Ce2 H63 K10 O144 P3 W32'
_chemical_formula_weight         9014.85
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '29th July, 2004'
_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.035(4)
_cell_length_b                   53.449(16)
_cell_length_c                   12.472(3)
_cell_measurement_reflns_used    247154
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20.60
_cell_measurement_theta_min      1.02
_cell_volume                     14016(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics    'SHELXTL (Bruker 2001)'
_computing_publication_material  'SHELXTL (Bruker 2001)'
_computing_structure_refinement  'SHELXTL (Bruker 2001)'
_computing_structure_solution    'SIR-92 (Altomare at al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21642
_diffrn_reflns_theta_full        20.58
_diffrn_reflns_theta_max         20.58
_diffrn_reflns_theta_min         3.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.221
_exptl_absorpt_correction_T_max  1.004
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sortav (Blessing 1995)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    4.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             15736
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.604
_refine_diff_density_min         -2.135
_refine_diff_density_rms         0.486
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+6000.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                5794
_reflns_number_total             6872
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b409034asup1.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'H63 Ce2 K10 O144 P3 W32'
_cod_database_code               7111416