#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:29:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179450 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/47/4334768.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_4334768
loop_
_publ_author_name
'Dong Woo Lee'
'Kang Min Ok'
_publ_section_title
;
 New Alkali-Metal Gallium Selenites, AGa(SeO3)2 (A = Li, Na, K, and Cs):
 Effect of Cation Size on the Framework Structures and Macroscopic
 Centricities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5176
_journal_page_last               5184
_journal_paper_doi               10.1021/ic400458a
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_sum            'Ga Li O6 Se2'
_chemical_formula_weight         330.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_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            8
_cell_length_a                   10.5402(15)
_cell_length_b                   10.5402(15)
_cell_length_c                   9.828(2)
_cell_measurement_temperature    173.0(2)
_cell_volume                     1091.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker SMART BREEZE'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1374
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8873
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    18.33
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.022
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.049
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.013
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0237P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                652
_reflns_number_total             674
_reflns_threshold_expression     >2sĬ)
_cod_data_source_file            ic400458a_si_002_1.cif
_cod_data_source_block           LiGa(SeO3)2
_cod_database_code               4334768
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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
Se1 Se 0.44653(4) 0.22561(4) -0.15954(4) 0.00737(14) Uani 1 1 d .
Ga1 Ga 0.28795(6) 0.25 0.125 0.00634(17) Uani 1 2 d S
O1 O 0.4266(3) 0.2941(3) -0.0041(3) 0.0109(6) Uani 1 1 d .
O2 O 0.3417(3) 0.3165(3) -0.2489(3) 0.0102(6) Uani 1 1 d .
O3 O 0.5824(3) 0.2949(3) -0.2099(3) 0.0120(6) Uani 1 1 d .
Li1 Li 0.5640(13) 0.25 0.125 0.026(3) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Se Se -0.0929 2.2259 '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
O3 Se1 O1 100.67(15) . .
O3 Se1 O2 98.99(16) . .
O1 Se1 O2 98.28(15) . .
O3 Se1 Li1 107.2(2) . 3_565
O1 Se1 Li1 60.58(11) . 3_565
O2 Se1 Li1 37.81(10) . 3_565
O3 Se1 Li1 83.6(2) . .
O1 Se1 Li1 36.5(2) . .
O2 Se1 Li1 133.10(16) . .
Li1 Se1 Li1 96.4(2) 3_565 .
O3 Ga1 O3 175.7(2) 16_444 3_565
O3 Ga1 O2 94.50(14) 16_444 5_554
O3 Ga1 O2 88.46(12) 3_565 5_554
O3 Ga1 O2 88.46(12) 16_444 10
O3 Ga1 O2 94.50(14) 3_565 10
O2 Ga1 O2 92.35(17) 5_554 10
O3 Ga1 O1 84.92(13) 16_444 .
O3 Ga1 O1 91.94(13) 3_565 .
O2 Ga1 O1 91.45(12) 5_554 .
O2 Ga1 O1 172.61(13) 10 .
O3 Ga1 O1 91.94(13) 16_444 14_454
O3 Ga1 O1 84.92(13) 3_565 14_454
O2 Ga1 O1 172.61(13) 5_554 14_454
O2 Ga1 O1 91.45(12) 10 14_454
O1 Ga1 O1 85.51(17) . 14_454
O3 Ga1 Li1 87.87(10) 16_444 .
O3 Ga1 Li1 87.87(10) 3_565 .
O2 Ga1 Li1 133.83(8) 5_554 .
O2 Ga1 Li1 133.83(8) 10 .
O1 Ga1 Li1 42.75(9) . .
O1 Ga1 Li1 42.75(9) 14_454 .
O3 Ga1 Li1 103.5(2) 16_444 3_565
O3 Ga1 Li1 77.1(2) 3_565 3_565
O2 Ga1 Li1 37.43(10) 5_554 3_565
O2 Ga1 Li1 128.26(9) 10 3_565
O1 Ga1 Li1 56.91(10) . 3_565
O1 Ga1 Li1 137.00(12) 14_454 3_565
Li1 Ga1 Li1 97.25(2) . 3_565
O3 Ga1 Li1 77.1(2) 16_444 12_545
O3 Ga1 Li1 103.5(2) 3_565 12_545
O2 Ga1 Li1 128.26(9) 5_554 12_545
O2 Ga1 Li1 37.43(10) 10 12_545
O1 Ga1 Li1 137.00(12) . 12_545
O1 Ga1 Li1 56.91(10) 14_454 12_545
Li1 Ga1 Li1 97.25(2) . 12_545
Li1 Ga1 Li1 165.50(5) 3_565 12_545
Se1 O1 Li1 112.7(2) . .
Se1 O1 Ga1 124.30(16) . .
Li1 O1 Ga1 94.2(3) . .
Se1 O1 Li1 85.65(17) . 3_565
Li1 O1 Li1 158.0(3) . 3_565
Ga1 O1 Li1 84.40(14) . 3_565
Se1 O2 Ga1 124.93(19) . 10_554
Se1 O2 Li1 110.7(2) . 3_565
Ga1 O2 Li1 105.73(16) 10_554 3_565
Se1 O3 Ga1 128.87(18) . 4_655
O1 Li1 O1 86.1(6) . 14_454
O1 Li1 O2 137.46(17) . 4_655
O1 Li1 O2 100.59(13) 14_454 4_655
O1 Li1 O2 100.59(13) . 15_554
O1 Li1 O2 137.46(17) 14_454 15_554
O2 Li1 O2 101.9(6) 4_655 15_554
O1 Li1 O1 87.76(13) . 4_655
O1 Li1 O1 149.2(2) 14_454 4_655
O2 Li1 O1 65.2(3) 4_655 4_655
O2 Li1 O1 73.3(3) 15_554 4_655
O1 Li1 O1 149.2(2) . 15_554
O1 Li1 O1 87.76(13) 14_454 15_554
O2 Li1 O1 73.3(3) 4_655 15_554
O2 Li1 O1 65.2(3) 15_554 15_554
O1 Li1 O1 111.8(5) 4_655 15_554
O1 Li1 Ga1 43.0(3) . .
O1 Li1 Ga1 43.0(3) 14_454 .
O2 Li1 Ga1 129.0(3) 4_655 .
O2 Li1 Ga1 129.0(3) 15_554 .
O1 Li1 Ga1 124.1(2) 4_655 .
O1 Li1 Ga1 124.1(2) 15_554 .
O1 Li1 Se1 116.29(11) . 4_655
O1 Li1 Se1 128.23(10) 14_454 4_655
O2 Li1 Se1 31.50(16) 4_655 4_655
O2 Li1 Se1 86.4(4) 15_554 4_655
O1 Li1 Se1 33.77(13) 4_655 4_655
O1 Li1 Se1 90.9(4) 15_554 4_655
Ga1 Li1 Se1 136.58(17) . 4_655
O1 Li1 Se1 128.23(10) . 15_554
O1 Li1 Se1 116.29(11) 14_454 15_554
O2 Li1 Se1 86.4(4) 4_655 15_554
O2 Li1 Se1 31.50(16) 15_554 15_554
O1 Li1 Se1 90.9(4) 4_655 15_554
O1 Li1 Se1 33.77(13) 15_554 15_554
Ga1 Li1 Se1 136.58(17) . 15_554
Se1 Li1 Se1 86.8(3) 4_655 15_554
O1 Li1 Se1 30.79(9) . .
O1 Li1 Se1 105.6(5) 14_454 .
O2 Li1 Se1 148.1(2) 4_655 .
O2 Li1 Se1 70.07(10) 15_554 .
O1 Li1 Se1 83.04(6) 4_655 .
O1 Li1 Se1 125.00(9) 15_554 .
Ga1 Li1 Se1 66.2(2) . .
Se1 Li1 Se1 116.81(13) 4_655 .
Se1 Li1 Se1 97.75(9) 15_554 .
O1 Li1 Se1 105.6(5) . 14_454
O1 Li1 Se1 30.79(9) 14_454 14_454
O2 Li1 Se1 70.07(10) 4_655 14_454
O2 Li1 Se1 148.1(2) 15_554 14_454
O1 Li1 Se1 125.00(9) 4_655 14_454
O1 Li1 Se1 83.04(6) 15_554 14_454
Ga1 Li1 Se1 66.2(2) . 14_454
Se1 Li1 Se1 97.75(9) 4_655 14_454
Se1 Li1 Se1 116.81(13) 15_554 14_454
Se1 Li1 Se1 132.4(5) . 14_454
O1 Li1 Ga1 168.2(3) . 11
O1 Li1 Ga1 85.75(11) 14_454 11
O2 Li1 Ga1 36.83(16) 4_655 11
O2 Li1 Ga1 91.2(4) 15_554 11
O1 Li1 Ga1 94.9(3) 4_655 11
O1 Li1 Ga1 38.70(13) 15_554 11
Ga1 Li1 Ga1 128.23(19) . 11
Se1 Li1 Ga1 63.3(2) 4_655 11
Se1 Li1 Ga1 63.3(2) 15_554 11
Se1 Li1 Ga1 161.0(3) . 11
Se1 Li1 Ga1 63.49(4) 14_454 11
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 O3 1.682(3) .
Se1 O1 1.702(3) .
Se1 O2 1.706(3) .
Se1 Li1 3.054(10) 3_565
Se1 Li1 3.069(5) .
Ga1 O3 1.955(3) 16_444
Ga1 O3 1.955(3) 3_565
Ga1 O2 1.974(3) 5_554
Ga1 O2 1.974(3) 10
Ga1 O1 1.991(3) .
Ga1 O1 1.991(3) 14_454
Ga1 Li1 2.909(13) .
Ga1 Li1 3.169(8) 3_565
Ga1 Li1 3.169(8) 12_545
O1 Li1 1.980(10) .
O1 Li1 2.668(8) 3_565
O2 Ga1 1.974(3) 10_554
O2 Li1 2.001(9) 3_565
O3 Ga1 1.955(3) 4_655
Li1 O1 1.980(10) 14_454
Li1 O2 2.001(9) 4_655
Li1 O2 2.001(9) 15_554
Li1 O1 2.668(8) 4_655
Li1 O1 2.668(8) 15_554
Li1 Se1 3.054(10) 4_655
Li1 Se1 3.054(10) 15_554
Li1 Se1 3.069(5) 14_454
Li1 Ga1 3.169(8) 11
