Structure of K~3~Na~4~H~2~[GdW~10~O~36~].21H~2~O
Yamase, T.; Ozeki, T.; Acta Crystallographica Section C 49 (1993) 1577–1580; doi:10.1107/S0108270193003300

data_2001363
_publ_section_title
;
 Structure of K~3~Na~4~H~2~[GdW~10~O~36~].21H~2~O
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1577
_journal_page_last               1580
_journal_paper_doi               10.1107/S0108270193003300
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'W10 Gd1 K3 Na4 O57 H44'
_chemical_formula_structural     'K3 Na4 H2 [Gd W10 O36].21H2O'
_chemical_formula_sum            'Gd H44 K3 Na4 O57 W10'
_chemical_formula_weight         3161.3
_chemical_name_common
;
Tripotassium Tetrasodium Digydrogen Decatungstogadolinate 21 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                 96.360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.920(5)
_cell_length_b                   16.103(5)
_cell_length_c                   11.449(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.0
_cell_volume                     5482(2)
_computing_data_collection       'RCRYSTAN (Rigaku Corporation, 1985)'
_computing_data_reduction
' TEXSAN  (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_structure_refinement  TEXSANLS
_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 Gd and W, respectively
;
_diffrn_ambient_temperature      298.15
_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_R_equivalents  0.0654866
_diffrn_reflns_av_sigmaI/netI    0.0896
_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            13954
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        -3.1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    22.92
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7582
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips, & Mathews)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.83
_exptl_crystal_description       pillar
_exptl_crystal_F_000             5620
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.79
_refine_diff_density_min         -3.18
_refine_ls_goodness_of_fit_obs   2.152
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6512
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0585
_refine_ls_shift/esd_max         0.875
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F~obs~)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0519
_reflns_number_observed          6514
_reflns_number_total             13036
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            as1055.cif
_cod_data_source_block           as1055_structure_1_of_1
_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 'w=1/\s^2^(F~obs~)' 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~obs~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5482(4)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'H44 Gd1 K3 Na4 O57 W10'
_cod_database_code               2001363