Crystal Structure and Spectroscopic Properties of Na2K6(VO)2(SO4)7
D. A. Karydis; S. Boghosian; K. Nielsen; K. M. Eriksen; R. Fehrmann; Inorganic Chemistry 41 (2002) 2417–2421; doi:10.1021/ic011156i

data_4317939
_publ_section_title
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 Crystal Structure and Spectroscopic Properties of Na2K6(VO)2(SO4)7
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2417
_journal_page_last               2421
_journal_paper_doi               10.1021/ic011156i
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'K24 Na8 O120 S28 V8'
_chemical_formula_weight         4347.52
_chemical_name_systematic
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  ?
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_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   9.540(3)
_cell_length_b                   9.540(3)
_cell_length_c                   29.551(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2689.5(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.1600
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2701
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    2.325
_exptl_crystal_density_diffrn    2.684
_exptl_crystal_F_000             2136
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_obs          0.0463
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.2088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1068
_refine_ls_wR_factor_obs         0.0860
_reflns_number_observed          1448
_reflns_number_total             2366
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic011156i.cif
_cod_data_source_block           shelxl
_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^)+(0.0427P)^2^+0.2088P] 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^)+(0.0427P)^2^+0.2088P] 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_database_code               4317939