[Na~3~(H~2~O)~11~][CrMo~6~O~24~H~6~]·2H~2~O, with an Anderson B-type heteropolyoxoanion
Yu, Li; Li, Su-Zhi; Wang, Jing-Ping; Acta Crystallographica Section E 62 (2006) i190–i192; doi:10.1107/S1600536806032910

data_2210406
_publ_section_title
;
 [Na~3~(H~2~O)~11~][CrMo~6~O~24~H~6~]&#x00B7;2H~2~O, with an Anderson
 B-type heteropolyoxoanion
;
_journal_coeditor_code           WM2036
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i190
_journal_page_last               i192
_journal_paper_doi               10.1107/S1600536806032910
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cr Mo6 Na3 O18 (O H)6 (H2 O)11], 2H2 O'
_chemical_formula_structural     'H22 Na3 O11 3+, H6 Cr Mo6 O24 3-, 2H2 O'
_chemical_formula_sum            'Cr H32 Mo6 Na3 O37'
_chemical_formula_weight         1320.87
_chemical_name_systematic
;
poly[[hexa-\m~2~hydroxo-hexa-\m~3~oxo-undecaoxochromiumhexamolybdenum]-
\m-oxo-[tetra-\m~2~-aqua-hexaaqua-trisodium]-\m-aqua]
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.10(3)
_cell_angle_beta                 70.99(3)
_cell_angle_gamma                66.90(3)
_cell_formula_units_Z            2
_cell_length_a                   10.968(2)
_cell_length_b                   11.686(2)
_cell_length_c                   14.895(3)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     1624.5(7)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2002)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku R-AXIS-IV CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5549
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.727
_exptl_absorpt_correction_T_max  0.7182
_exptl_absorpt_correction_T_min  0.5853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1274
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
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_refine_diff_density_max         0.799
_refine_diff_density_min         -1.238
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+2.0611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                4842
_reflns_number_total             5549
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2036.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (61 time).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (61 time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1624.5(6)
_cod_database_code               2210406
_cod_database_fobs_code          2210406