New Tellurites: Syntheses, Structures, and Characterization of K2Te4O9·3.2H2O, KGaTe6O14, and KGaTe2O6·1.8H2O
Ok, Kang Min; Halasyamani, P. Shiv; Chemistry of Materials 13 (2001) 4278–4284; doi:10.1021/cm0103489

data_4000095
_publ_section_title
;
 New Tellurites: Syntheses, Structures, and Characterization of
 K2Te4O9&#x00B7;3.2H2O, KGaTe6O14, and KGaTe2O6&#x00B7;1.8H2O
;
_journal_coden_ASTM              CMATEX
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4278
_journal_page_last               4284
_journal_paper_doi               10.1021/cm0103489
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'Ga K O14 Te6'
_chemical_formula_weight         1098.42
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9267(3)
_cell_length_b                   10.9267(3)
_cell_length_c                   10.9267(3)
_cell_measurement_temperature    293.0(2)
_cell_volume                     1304.57(6)
_diffrn_ambient_temperature      293.0(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_sigmaI/netI    0.0053
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            505
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    15.657
_exptl_crystal_density_diffrn    5.593
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.00166(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.319
_refine_ls_goodness_of_fit_gt    1.321
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.319
_refine_ls_restrained_S_obs      1.321
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+10.3928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0462
_refine_ls_wR_factor_gt          0.0461
_reflns_number_gt                501
_reflns_number_total             505
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-11

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+10.3928P] 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^)+(0.0144P)^2^+10.3928P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P a -3'
_cod_database_code               4000095