A Tricapped Trigonal Prismatic EuO(H~2~O)~8~ Site in Trihydrogen Tris(octaaquaeuropium) Dipotassium Digermanohexatitanooctadecatungstate(14‒) Tridecahydrate
Sugeta, Moriyasu; Yamase, Toshihiro; Acta Crystallographica Section C 53 (1997) 1166–1170; doi:10.1107/S0108270197002941

data_2006531
_publ_section_title
;
 A Tricapped Trigonal Prismatic EuO(H~2~O)~8~ Site in Trihydrogen
 Tris(octaaquaeuropium) Dipotassium
 Digermanohexatitanooctadecatungstate(14--) Tridecahydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1166
_journal_page_last               1170
_journal_paper_doi               10.1107/S0108270197002941
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural
;
(Eu (H2 O)8)3 K2 H3 ((Ge Ti3 W9 O37)2 O3)1 (H2 O)13
;
_chemical_formula_sum            'Eu3 Ge2 H77 K2 O114 Ti6 W18'
_chemical_formula_weight         6177.5
_chemical_name_systematic
;
Dipotassium Trieuropium Trihydrogen
Hexatitanooctadecatungstodigermanate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 99.820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2.00
_cell_length_a                   13.177(2)
_cell_length_b                   18.645(3)
_cell_length_c                   21.800(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    23.0
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.0
_cell_volume                     5277.5(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1992a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992b)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       AFC5R
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13015
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0.80
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    22.5
_exptl_absorpt_correction_T_max  0.011
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_type
' empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.89
_exptl_crystal_description       needle
_exptl_crystal_F_000             5488.00
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.12
_refine_diff_density_min         -4.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.300
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7874
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0660
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0570
_reflns_number_observed          7874
_reflns_number_total             12491
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            oa1005.cif
_cod_data_source_block           TiEu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5277.0(10)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum
'K2 [Eu (H2 O)8]3 H3 [(Ge Ti3 W9 O37)2 O3], 13(H2 O)'
_cod_database_code               2006531