K~4~Sb~2~O~3~ containing the Sb~2~O~3~^4-^ anion
Tillard, Monique; Monconduit, Laure; Traber, Boris; Belin, Claude; Acta Crystallographica Section C 55 (1999) 833–835; doi:10.1107/S0108270198018484

data_2008538
_publ_section_title
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 K~4~Sb~2~O~3~ containing the Sb~2~O~3~^4-^ anion
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              833
_journal_page_last               835
_journal_paper_doi               10.1107/S0108270198018484
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'K4 Sb2 O3'
_chemical_formula_moiety         'K4 O3 Sb2'
_chemical_formula_sum            'K4 O3 Sb2'
_chemical_formula_weight         447.90
_chemical_name_systematic
;
 potassium oxo antimonide
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   6.1420(10)
_cell_length_b                   6.1420(10)
_cell_length_c                   14.395(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     470.29(13)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w-1/3\q
_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  0.091
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1070
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.83
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.458
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   'numerical (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            'dark grey'
_exptl_crystal_density_diffrn    3.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.203
_refine_diff_density_min         -1.601
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0608P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.126
_reflns_number_gt                211
_reflns_number_total             302
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1231.cif
_cod_data_source_block           br1231
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0608P)^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^)+(0.0608P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        470.30(10)
_cod_database_code               2008538