Na~8~H~18~[{Er~3~O(OH)~3~(H~2~O)~3~}~2~Al~2~-(Nb~6~O~19~)~5~].40.5H~2~O
Naruke, H.; Yamase, T.; Acta Crystallographica Section C 52 (1996) 2655–2660; doi:10.1107/S0108270196007366

data_2005671
_publ_contact_author
;
       Haruo Naruke
       Research Laboratory of Resources Utilization
       Tokyo Institute of Technology
       4259 Nagatsuta, Midori-ku
       Yokohama 226, Japan
;
_publ_section_title
;
 Na~8~H~18~[{Er~3~O(OH)~3~(H~2~O)~3~}~2~Al~2~-(Nb~6~O~19~)~5~].40.5H~2~O
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2655
_journal_page_last               2660
_journal_paper_doi               10.1107/S0108270196007366
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Al2 Er6 H117 Na8 Nb30 O149.5'
_chemical_formula_weight         6538.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'(International Tables for X-ray Crystallography, Vol. IV, 1974)'
_cell_angle_alpha                107.04(6)
_cell_angle_beta                 93.75(6)
_cell_angle_gamma                130.71(2)
_cell_formula_units_Z            2
_cell_length_a                   28.01(1)
_cell_length_b                   28.22(2)
_cell_length_c                   19.24(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298
_cell_measurement_theta_max      15.1
_cell_measurement_theta_min      10.9
_cell_volume                     10308(14)
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_structure_solution    'DIRDIF92 PATTY (Beurskens et al., 1992)'
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            49151
_diffrn_reflns_theta_max         30.0
_diffrn_standards_decay_%        -2.1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.121
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   'empirical DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    2.11
_exptl_crystal_description       Prism
_exptl_crystal_F_000             6130.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.56
_refine_diff_density_min         -3.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.53
_refine_ls_hydrogen_treatment    'not located?'
_refine_ls_number_parameters     1174
_refine_ls_number_reflns         24061
_refine_ls_R_factor_obs          0.076
_refine_ls_shift/esd_max         0.29
_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         0.098
_reflns_number_observed          24061
_reflns_number_total             47664
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            oa1001.cif
_cod_data_source_block           ErNbAl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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_formula_sum        'Er6 Nb30 Al2 Na8 O149.5 H117'
_cod_database_code               2005671