#------------------------------------------------------------------------------
#$Date: 2022-09-14 20:06:50 +0200 (Wed 14 de Sep de 2022) $
#$Revision: 277839 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000096.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000096
loop_
_publ_author_name
'Ok, Kang Min'
'Halasyamani, P. Shiv'
_publ_section_title
;
 New Tellurites: Syntheses, Structures, and Characterization of
 K2Te4O9·3.2H2O, KGaTe6O14, and KGaTe2O6·1.8H2O
;
_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_moiety         'Ga1 K1 O7.8 Te2 H3.6'
_chemical_formula_structural     'K GA TE2 O7.8 H3.6'
_chemical_formula_sum            'Ga H3.6 K O7.8 Te2'
_chemical_formula_weight         492.42
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                115.3950(10)
_cell_angle_beta                 93.9730(10)
_cell_angle_gamma                116.0110(10)
_cell_formula_units_Z            3
_cell_length_a                   8.8361(6)
_cell_length_b                   9.1648(6)
_cell_length_c                   9.9531(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     620.63(7)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.0030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0369P)²+1.3823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0632
_cod_original_formula_sum        'Ga K O7.8 Te2 H3.6'
_cod_database_code               4000096
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 1.31013(18) -0.1291(2) 0.76858(16) 0.0291(3) Uani 1 1 d . . .
K2 K 1.5 -0.5 0.5 0.0313(4) Uani 1 2 d S . .
Te1 Te 0.93500(4) -0.07096(4) 0.80018(4) 0.01183(10) Uani 1 1 d . . .
Te2 Te 1.39160(4) -0.67654(4) 0.78633(4) 0.01164(10) Uani 1 1 d . . .
Te3 Te 0.96851(4) -0.64288(4) 0.78448(4) 0.01165(10) Uani 1 1 d . . .
Ga1 Ga 1 -1 0.5 0.01107(16) Uani 1 2 d S . .
Ga2 Ga 0.80418(7) -0.37648(8) 0.90870(6) 0.01102(13) Uani 1 1 d . . .
O1 O 1.1473(5) 0.1119(5) 0.9704(4) 0.0149(7) Uani 1 1 d . . .
O2 O 1.3137(5) -0.5483(5) 0.9426(4) 0.0162(7) Uani 1 1 d . . .
O3 O 1.5668(5) -0.4641(5) 0.7881(4) 0.0140(7) Uani 1 1 d . . .
O4 O 0.8618(5) -0.8941(5) 0.6200(4) 0.0166(7) Uani 1 1 d . . .
O5 O 0.9702(5) -0.6977(5) 0.9487(4) 0.0157(7) Uani 1 1 d . . .
O6 O 0.7599(5) -0.6336(5) 0.7780(4) 0.0146(7) Uani 1 1 d . . .
O7 O 0.9321(5) -0.2866(5) 0.7790(4) 0.0138(7) Uani 1 1 d . . .
O8 O 1.2192(5) -0.7443(5) 0.6149(4) 0.0155(7) Uani 1 1 d . . .
O9 O 1.0622(5) -0.0531(5) 0.6582(4) 0.0170(8) Uani 1 1 d . . .
O10 O 1.1812(7) -0.4924(7) 0.5558(5) 0.0299(11) Uani 0.9 1 d P . .
O11 O 1.3741(7) -0.1875(7) 1.0065(6) 0.0308(11) Uani 0.9 1 d P . .
O12 O 0.4982(6) -1.1544(7) 0.5510(6) 0.0317(11) Uani 0.9 1 d P . .
