Redetermination of Sodium [Bis(pentatungstato)cerate(IV)](8 ‒) 30-Hydrate, Na~8~[Ce(W~5~O~18~)~2~].30H~2~O
Rosu, Cristina; Weakley, Timothy J. R.; Acta Crystallographica Section C 54 (1998) IUC9800047–; doi:10.1107/S0108270198099363

data_2007664
_publ_section_title
;
 Redetermination of Sodium [Bis(pentatungstato)cerate(IV)](8 --)
 30-Hydrate, Na~8~[Ce(W~5~O~18~)~2~].30H~2~O
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800047
_journal_paper_doi               10.1107/S0108270198099363
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Na8 [Ce (W5 O18)2], 30H2 O'
_chemical_formula_structural     'Na8 (Ce (W5 O18)2) (H2 O)30'
_chemical_formula_sum            'Ce H60 Na8 O66 W10'
_chemical_formula_weight         3278.97
_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'
_cell_angle_alpha                90
_cell_angle_beta                 95.870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.116(2)
_cell_length_b                   18.601(2)
_cell_length_c                   18.503(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      13.2
_cell_volume                     6202.4(14)
_computing_cell_refinement       CAD4/PC
_computing_data_collection       'CAD4/PC (Enraf-Nonius, 1993)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5825
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0.55
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    19.77
_exptl_absorpt_correction_T_max  0.065
_exptl_absorpt_correction_T_min  0.023
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5896.00
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         '4.21 e \%A^-3^ (2.43\%A from Na4)'
_refine_diff_density_min         '-3.10 e \%A^-3^ (0.66\%A from W2)'
_refine_ls_extinction_coef       'g = 1.26(9) \\times 10^-8^'
_refine_ls_extinction_method
' I~o~(corr) = I~o~[1 + 2gI~c~] (Stout & Jensen, 1968)'
_refine_ls_goodness_of_fit_ref   2.14
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4431
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .047
_refine_ls_shift/esd_max         0.018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I)+(0.02I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .055
_reflns_number_observed          4431
_reflns_number_total             5447
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            qa0047.cif
_cod_data_source_block           CR0198
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 11 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value '\y scan' was replaced with
the value 'psi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        6202(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Ce1 H60 Na8 O66 W10 '
_cod_database_code               2007664
_cod_database_fobs_code          2007664