Octasodium hydrogen decatungstogadolinate triacontahydrate
Yamase, Toshihiro; Ozeki, Tomoji; Tosaka, Minoru; Acta Crystallographica Section C 50 (1994) 1849–1852; doi:10.1107/S0108270194008255

data_2010250
_publ_section_title
;
 Octasodium hydrogen decatungstogadolinate triacontahydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1849
_journal_page_last               1852
_journal_paper_doi               10.1107/S0108270194008255
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'W10 Gd Na8 O66 H61'
_chemical_formula_structural     'Na8 H [GdW10O36] , 30H2O'
_chemical_formula_sum            'Gd H61 Na8 O66 W10'
_chemical_formula_weight         3354.2
_chemical_name_common
;
Octasodium Hydrogen Decatungstogadolinate Triacontahydrate
;
_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'
_cell_angle_alpha                102.65(2)
_cell_angle_beta                 95.94(3)
_cell_angle_gamma                77.05(3)
_cell_formula_units_Z            2
_cell_length_a                   20.908(8)
_cell_length_b                   13.088(4)
_cell_length_c                   12.884(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.0
_cell_volume                     3347(2)
_computing_data_collection       'Rigaku R-CRYSTAN85'
_computing_data_reduction        'TEXSAN process (MSC, 1989)'
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_structure_refinement  'TEXSAN ls (MSC, 1989)'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_sigmaI/netI    0.07035
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16024
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        -2.8
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    18.27
_exptl_absorpt_correction_T_max  1.3042
_exptl_absorpt_correction_T_min  0.7465
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.33
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         7.32
_refine_diff_density_min         -4.21
_refine_ls_goodness_of_fit_obs   1.72
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     436
_refine_ls_number_reflns         10351
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.0009F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.086
_reflns_number_observed          10351
_reflns_number_total             15341
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            as1132.cif
_cod_data_source_block           Na8HGdW10O3630H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 18 times.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(F)+0.0009F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(F)+0.0009F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'W10 Gd Na8 O66 H61'
_cod_database_code               2010250