Potassium Bis(α-nonatungstoarsenato)diaquatetracobaltate(II) 23-Hydrate, K~10~[Co~4~(H~2~O)~2~(AsW~9~O~34~)~2~].23H~2~O
Timothy J.R. Weakley; Acta Crystallographica Section C 53 (1997) IUC9700025–; doi:10.1107/S010827019709937X

data_2006721
_publ_section_title
;
 Potassium Bis(\a-nonatungstoarsenato)diaquatetracobaltate(II)
 23-Hydrate, K~10~[Co~4~(H~2~O)~2~(AsW~9~O~34~)~2~].23H~2~O
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9700025
_journal_paper_doi               10.1107/S010827019709937X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'K10 [Co4 (H2 O)2 (As W9 O34)2] , 23H2 O'
_chemical_formula_moiety         '10(K +),(As2 Co4 H4 O70  W18 10-),23(H2 O)'
_chemical_formula_structural
'K 10 (Co 4 (H 2 O)2 (As W 9 O 34)2) (H 2 O)23'
_chemical_formula_sum            'As2 Co4 H50 K10 O93 W18'
_chemical_formula_weight         5624.20
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90.000
_cell_angle_beta                 92.079(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   12.331(2)
_cell_length_b                   21.349(2)
_cell_length_c                   15.849(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      31.0
_cell_volume                     4169.6(9)
_computing_cell_refinement       'CAD4/PC (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD4/PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'TEXSAN (Molecular Structure Corp., 1989)'
_computing_publication_material  'TEXSAN (Molecular Structure Corp., 1989)'
_computing_structure_refinement  'TEXSAN (Molecular Structure Corp., 1989)'
_computing_structure_solution    'TEXSAN (Molecular Structure Corp., 1989)'
_diffrn_ambient_temperature      295.2
_diffrn_measurement_device       'CAD4 diffractometer'
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7617
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        -1.10
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    27.437
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   'psi scans'
_exptl_absorpt_process_details   'North, Phillips & Mathews (1968)'
_exptl_crystal_colour            red-violet
_exptl_crystal_density_diffrn    4.479
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4980.00
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         '2.71 [2.22 \%A from W(1)]'
_refine_diff_density_min         '-1.77 [1.35 \%A from O(16)]'
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.825
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6135
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0367
_refine_ls_shift/esd_max         0.0458
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I)+(0.02I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0402
_reflns_number_observed          6135
_reflns_number_total             7330
_reflns_threshold_expression     I>1.5\s(I)
_cod_data_source_file            qa0022.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 17 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4169.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'As2 Co4 H50 K10 O93 W18 '
_cod_database_code               2006721