Synthesis and Characterization of NaGaTe2O6.2.4H2O: A New Open-Framework Tellurite Related to Zemannite
N. S. P. Bhuvanesh; P. Shiv Halasyamani; Inorganic Chemistry 40 (2001) 1404–1405; doi:10.1021/ic001301c

data_4319477
_publ_section_title
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 Synthesis and Characterization of NaGaTe2O6.2.4H2O: A New Open-Framework
 Tellurite Related to Zemannite
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1404
_journal_page_last               1405
_journal_paper_doi               10.1021/ic001301c
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Ga H4.8 Na O8.4 Te2'
_chemical_formula_weight         487.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           163
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_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                120
_cell_formula_units_Z            3
_cell_length_a                   9.216(7)
_cell_length_b                   9.216(7)
_cell_length_c                   16.711(15)
_cell_measurement_temperature    293.0(2)
_cell_volume                     1229.2(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_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  0.0031
_diffrn_reflns_av_sigmaI/netI    0.0066
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            973
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    10.401
_exptl_crystal_density_diffrn    3.908
_exptl_crystal_F_000             1279
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.0145(3)
_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   1.338
_refine_ls_goodness_of_fit_gt    1.347
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.338
_refine_ls_restrained_S_obs      1.347
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0164P)^2^+3.8945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0434
_refine_ls_wR_factor_gt          0.0433
_reflns_number_gt                955
_reflns_number_total             973
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic001301c.cif
_cod_data_source_block           IC001301C
_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^)+(0.0164P)^2^+3.8945P] 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^)+(0.0164P)^2^+3.8945P] 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_formula_sum        'H4.8 Ga Na O8.4 Te2'
_cod_database_code               4319477