Structure of K~3~Na~4~H~2~[SmW~10~O~36~].22H~2~O
Ozeki, T.; Yamase, T.; Acta Crystallographica Section C 49 (1993) 1574–1577; doi:10.1107/S0108270193002070

data_2001362
_publ_section_title
;
 Structure of K~3~Na~4~H~2~[SmW~10~O~36~].22H~2~O
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1574
_journal_page_last               1577
_journal_paper_doi               10.1107/S0108270193002070
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'W10 Sm K3 Na4 O58 H46'
_chemical_formula_structural     'K3 Na4 H2 [Sm W10 O36].22H2O'
_chemical_formula_sum            'H46 K3 Na4 O58 Sm W10'
_chemical_formula_weight         3172.5
_chemical_name_common
;
 Tripotassium Tetrasodium Dihydrogen Decatungstosamarate 22 Hydrate
;
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.32(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.894(5)
_cell_length_b                   16.072(3)
_cell_length_c                   11.446(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.0
_cell_volume                     5466(2)
_computing_data_collection       'Rigaku RCRYSTAN85 (Rigaku Corporation,1985)'
_computing_data_reduction
;
TEXSAN PROCESS (Molecular
Structure Corporation, 1989)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'TEXSAN LS '
_computing_structure_solution
;
coordinates for Tb and W atoms in the isomorphous
K~3~Na~4~H~2~[TbW~10~O~36~].20H~2~O
crystal were used as the initial coordinates for Sm and W, respectively.
;
_diffrn_ambient_temperature      290.0
_diffrn_measurement_device       'Rigaku AFC-5'
_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_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13625
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        -2.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    228.4700_cm
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3907
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.85
_exptl_crystal_description       plate
_exptl_crystal_F_000             5652
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.60
_refine_diff_density_max         2.17
_refine_diff_density_min         -2.47
_refine_ls_extinction_coef       0.0
_refine_ls_goodness_of_fit_obs   2.03
_refine_ls_hydrogen_treatment    'H atoms not included'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6356
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0528
_refine_ls_shift/esd_max         0.0346
_refine_ls_shift/esd_mean        0.0063
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0346
_reflns_number_observed          6752
_reflns_number_total             12993
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            as1049.cif
_cod_data_source_block           as1049_structure_1_of_1
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13

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 
;
_cod_original_cell_volume        5466(3)
_cod_original_formula_sum        'H46 K3 W10 Na4 O58 Sm '
_cod_database_code               2001362