#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:36:24 +0100 (Wed, 23 Mar 2016) $
#$Revision: 179253 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/4/31/73/4317356.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_4317356
loop_
_publ_author_name
'Fang Kong'
'Xiang Xu'
'Jiang-Gao Mao'
_publ_section_title
;
 A Series of New Ternary and Quaternary Compounds in the LiI-GaIII-TeIV-O
 System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11573
_journal_page_last               11580
_journal_paper_doi               10.1021/ic101843g
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Ga2 O9 Te3'
_chemical_formula_weight         666.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                   9.2291(18)
_cell_length_b                   9.2291(18)
_cell_length_c                   7.488(2)
_cell_measurement_reflns_used    1789
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4565
_cell_measurement_theta_min      2.5482
_cell_volume                     552.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0107
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4204
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    12.663
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8293
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.308
_refine_diff_density_min         -3.263
_refine_diff_density_rms         0.445
_refine_ls_extinction_coef       0.0029(13)
_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_ref   1.186
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+45.5933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                448
_reflns_number_total             450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101843g_si_002_2.cif
_cod_data_source_block           Ga2Te3O9-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317356
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
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
Ga1 Ga 1.3333 0.6667 0.0649(4) 0.0220(7) Uani 1 3 d S . .
Te1 Te 0.96039(14) 0.45661(14) 0.2500 0.0108(5) Uani 1 2 d S . .
O1 O 1.1655(15) 0.6624(15) 0.2500 0.012(2) Uani 1 2 d S . .
O2 O 0.8558(11) 0.5120(11) 0.0672(13) 0.0159(19) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga1 0.0222(9) 0.0222(9) 0.0216(14) 0.000 0.000 0.0111(4)
Te1 0.0084(6) 0.0109(6) 0.0122(6) 0.000 0.000 0.0042(5)
O1 0.006(5) 0.010(6) 0.014(6) 0.000 0.000 -0.001(5)
O2 0.018(4) 0.016(4) 0.016(4) -0.006(4) -0.010(4) 0.010(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ga1 O2 96.9(4) 9_655 7_765 ?
O2 Ga1 O2 96.9(4) 9_655 8_665 ?
O2 Ga1 O2 96.9(4) 7_765 8_665 ?
O2 Ga1 O1 93.3(4) 9_655 . ?
O2 Ga1 O1 88.8(4) 7_765 . ?
O2 Ga1 O1 167.6(4) 8_665 . ?
O2 Ga1 O1 88.8(4) 9_655 3_775 ?
O2 Ga1 O1 167.6(4) 7_765 3_775 ?
O2 Ga1 O1 93.3(4) 8_665 3_775 ?
O1 Ga1 O1 79.8(4) . 3_775 ?
O2 Ga1 O1 167.6(4) 9_655 2_755 ?
O2 Ga1 O1 93.3(4) 7_765 2_755 ?
O2 Ga1 O1 88.8(4) 8_665 2_755 ?
O1 Ga1 O1 79.8(4) . 2_755 ?
O1 Ga1 O1 79.8(4) 3_775 2_755 ?
O2 Ga1 Ga1 120.2(3) 9_655 10_556 ?
O2 Ga1 Ga1 120.2(3) 7_765 10_556 ?
O2 Ga1 Ga1 120.2(3) 8_665 10_556 ?
O1 Ga1 Ga1 47.8(2) . 10_556 ?
O1 Ga1 Ga1 47.8(2) 3_775 10_556 ?
O1 Ga1 Ga1 47.8(2) 2_755 10_556 ?
O2 Te1 O2 93.0(6) . 10_556 ?
O2 Te1 O1 96.8(4) . . ?
O2 Te1 O1 96.8(4) 10_556 . ?
Te1 O1 Ga1 112.5(5) . 10_556 ?
Te1 O1 Ga1 112.5(5) . . ?
Ga1 O1 Ga1 84.4(5) 10_556 . ?
Te1 O2 Ga1 119.9(5) . 7_765 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 O2 1.966(9) 9_655 ?
Ga1 O2 1.966(9) 7_765 ?
Ga1 O2 1.966(9) 8_665 ?
Ga1 O1 2.064(9) . ?
Ga1 O1 2.064(9) 3_775 ?
Ga1 O1 2.064(9) 2_755 ?
Ga1 Ga1 2.772(6) 10_556 ?
Te1 O2 1.887(9) . ?
Te1 O2 1.887(9) 10_556 ?
Te1 O1 1.896(12) . ?
O1 Ga1 2.064(9) 10_556 ?
O2 Ga1 1.966(9) 7_765 ?
