A potassium selective 'nanosponge' with well defined pores
Müller, Achim; Botar, Bogdan; Bögge, Hartmut; Kögerler, Paul; Berkle, Alois; Chemical Communications  (2002) 2944–2945; doi:10.1039/b210523n

data_7114190
_publ_section_title
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 A potassium selective 'nanosponge' with well defined pores
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_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2944
_journal_page_last               2945
_journal_paper_doi               10.1039/b210523n
_journal_year                    2002
_chemical_formula_sum            'H412 K22 Mo80 Na6 O536 S12 V22'
_chemical_formula_weight         19170.04
_chemical_name_systematic        ?
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_symmetry_space_group_name_Hall  '-P 4ac 2ac'
_symmetry_space_group_name_H-M   'P 42/n c m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   38.8088(7)
_cell_length_c                   32.9877(12)
_cell_measurement_reflns_used    7543
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.25
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_computing_cell_refinement       'Bruker AXS SAINT'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'Bruker AXS SAINT'
_computing_molecular_graphics
'Crystal Impact: DIAMOND; Bruker AXS: SHELXTL'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      188(2)
_diffrn_measurement_device       'Bruker AXS SMART'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKalpha
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_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -36
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_diffrn_reflns_limit_k_min       -49
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_diffrn_reflns_limit_l_min       -37
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_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         0.74
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.707
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    2.563
_exptl_crystal_description       pyramidal
_exptl_crystal_F_000             36968
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_exptl_crystal_size_mid          0.20
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_refine_diff_density_max         1.887
_refine_diff_density_min         -1.896
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0600P)^2^+900.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2028
_refine_ls_wR_factor_obs         0.1505
_reflns_number_observed          19953
_reflns_number_total             27742
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b210523n.txt
_cod_data_source_block           jimbo
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0600P)^2^+900.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+( 0.0600P)^2^+900.0000P]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        49683.5(22)
_cod_original_sg_symbol_H-M      P4(2)/ncm
_cod_database_code               7114190