Triclinic sodium tungsten oxide, Na~5~W~14~O~44~
Triantafyllou, Spyros T.; Christidis, Panayiotis C.; Acta Crystallographica Section C 55 (1999) 838–841; doi:10.1107/S0108270199002760

data_2008539
_publ_section_title
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 Triclinic sodium tungsten oxide, Na~5~W~14~O~44~
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              838
_journal_page_last               841
_journal_paper_doi               10.1107/S0108270199002760
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Na5 O44 W14'
_chemical_formula_sum            'Na5 O44 W14'
_chemical_formula_weight         3392.85
_chemical_name_systematic        'sodium tungsten oxide'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.375(9)
_cell_angle_beta                 90.714(9)
_cell_angle_gamma                119.656(8)
_cell_formula_units_Z            1
_cell_length_a                   7.2740(11)
_cell_length_b                   7.2911(11)
_cell_length_c                   18.551(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.89
_cell_measurement_theta_min      8.09
_cell_volume                     847.1(2)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988b)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988c)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Upgraded Philips PW1100'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9336
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    47.505
_exptl_absorpt_correction_T_max  0.250
_exptl_absorpt_correction_T_min  0.043
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(EMPIR; Stoe & Cie, 1988a)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    6.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'crystal fragment'
_exptl_crystal_F_000             1443
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.027
_refine_diff_density_max         5.396
_refine_diff_density_min         -6.298
_refine_ls_extinction_coef       0.0086(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.090
_refine_ls_R_factor_gt           0.063
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1111P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.159
_reflns_number_gt                2847
_reflns_number_total             3900
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1234.cif
_cod_data_source_block           br1234
_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^)+(0.1111P)^2^] 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^)+(0.1111P)^2^]
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               2008539