Hexasodium trihydrogen decatungstosamarate octacosahydrate
Ozeki, Tomoji; Yamase, Toshihiro; Acta Crystallographica Section C 50 (1994) 327–330; doi:10.1107/S0108270193009965

data_2009520
_publ_section_title
;
 Hexasodium trihydrogen decatungstosamarate octacosahydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              327
_journal_page_last               330
_journal_paper_doi               10.1107/S0108270193009965
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Na6 H3 , [Sm (W5 O18 )2] , 28H2 O'
_chemical_formula_structural     'Na6 H3 [SmW10O36] . 28H2O'
_chemical_formula_sum            'H59 Na6 O64 Sm W10'
_chemical_formula_weight         3210.3
_chemical_name_common
;
Hexasodium Trihydrogen Decatungstosamarate Octacosahydrate
;
_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                98.50(2)
_cell_angle_beta                 102.19(2)
_cell_angle_gamma                101.11(2)
_cell_formula_units_Z            2
_cell_length_a                   12.945(2)
_cell_length_b                   20.212(4)
_cell_length_c                   12.882(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.0
_cell_volume                     3169.7(12)
_computing_data_collection       'RCRYSTAN (Rigaku Corporation, 1985)'
_computing_data_reduction
'PROCESS TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'LS TEXSAN'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-5S'
_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    0.0545
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19219
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        -10.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    19.08
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type
;
empirical via \y scans (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.36
_exptl_crystal_F_000             2878
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.82
_refine_diff_density_min         -4.74
_refine_ls_goodness_of_fit_obs   1.76
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     725
_refine_ls_number_reflns         11833
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.000225F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          11833
_reflns_number_total             18463
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            as1081.cif
_cod_data_source_block           as1081a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 76 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) +
0.000225F^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) + 0.000225F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3170(2)
_cod_original_formula_sum        'W10 Sm Na6 O64 H59'
_cod_database_code               2009520