#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:09:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179469 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/66/4336667.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_4336667
loop_
_publ_author_name
'Hyun Sun Ahn'
'Dong Woo Lee'
'Kang Min Ok'
_publ_section_title
;
 From an Open Framework to a Layered and a Hexagonal Tungsten Oxide
 Structure: Controlled Transformation Reactions of an Extended Solid-State
 Material, Cs3Ga7(SeO3)12 to Ga(OH)(SeO3) and KGa3(SeO4)2(OH)6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12726
_journal_page_last               12730
_journal_paper_doi               10.1021/ic402274s
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ga3 H6 Na O14 Se2'
_chemical_formula_weight         620.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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                   7.2325(10)
_cell_length_b                   7.2325(10)
_cell_length_c                   17.262(2)
_cell_measurement_temperature    298.0(2)
_cell_volume                     781.99(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(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  0.0538
_diffrn_reflns_av_unetI/netI     0.02
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4798
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    14.806
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.950
_exptl_crystal_description       'trigonal Prism'
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.00233(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.015
_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)+(0.0159P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.032
_refine_ls_wR_factor_ref         0.0324
_reflns_number_gt                250
_reflns_number_total             274
_reflns_threshold_expression     >2sĬ)
_cod_data_source_file            ic402274s_si_002_2.cif
_cod_data_source_block           NaGa3(SeO4)2(OH)6
_cod_original_cell_volume        782.0(3)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4336667
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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 0.6667 0.3333 0.02103(3) 0.00755(15) Uani 1 6 d S
Ga1 Ga 0.8333 0.6667 0.1667 0.00772(15) Uani 1 4 d S
Na1 Na 1 1 0 0.0488(12) Uani 1 12 d S
O1 O 0.79036(17) 0.5807(3) 0.05295(11) 0.0119(5) Uani 1 2 d S
O2 O 1.12427(18) 0.87573(18) 0.13967(13) 0.0108(4) Uani 1 2 d S
O3 O 0.6667 0.3333 -0.0728(2) 0.0138(9) Uani 1 6 d S
H2 H 1.173(2) 0.827(2) 0.1162(19) 0.012(10) Uiso 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
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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 109.57(7) . 3_665
O3 Se1 O1 109.57(7) . .
O1 Se1 O1 109.37(7) 3_665 .
O3 Se1 O1 109.57(7) . 2_655
O1 Se1 O1 109.37(7) 3_665 2_655
O1 Se1 O1 109.37(7) . 2_655
O2 Ga1 O2 179.9990(10) 27_545 3_675
O2 Ga1 O2 91.75(13) 27_545 .
O2 Ga1 O2 88.25(13) 3_675 .
O2 Ga1 O2 88.25(13) 27_545 25_665
O2 Ga1 O2 91.75(13) 3_675 25_665
O2 Ga1 O2 180 . 25_665
O2 Ga1 O1 93.05(7) 27_545 .
O2 Ga1 O1 86.95(7) 3_675 .
O2 Ga1 O1 86.95(8) . .
O2 Ga1 O1 93.05(8) 25_665 .
O2 Ga1 O1 86.95(7) 27_545 25_665
O2 Ga1 O1 93.05(7) 3_675 25_665
O2 Ga1 O1 93.05(8) . 25_665
O2 Ga1 O1 86.95(8) 25_665 25_665
O1 Ga1 O1 180 . 25_665
O2 Ga1 Na1 126.30(7) 27_545 .
O2 Ga1 Na1 53.70(7) 3_675 .
O2 Ga1 Na1 53.70(7) . .
O2 Ga1 Na1 126.30(7) 25_665 .
O1 Ga1 Na1 51.30(6) . .
O1 Ga1 Na1 128.70(6) 25_665 .
O2 Ga1 Na1 53.70(7) 27_545 7_445
O2 Ga1 Na1 126.30(7) 3_675 7_445
O2 Ga1 Na1 126.30(7) . 7_445
O2 Ga1 Na1 53.70(7) 25_665 7_445
O1 Ga1 Na1 128.70(6) . 7_445
O1 Ga1 Na1 51.30(6) 25_665 7_445
Na1 Ga1 Na1 180 . 7_445
O1 Na1 O1 180 2_765 20_565
O1 Na1 O1 109.75(4) 2_765 3_675
O1 Na1 O1 70.25(4) 20_565 3_675
O1 Na1 O1 109.75(4) 2_765 .
O1 Na1 O1 70.25(4) 20_565 .
O1 Na1 O1 109.75(4) 3_675 .
O1 Na1 O1 70.25(4) 2_765 21_655
O1 Na1 O1 109.75(4) 20_565 21_655
O1 Na1 O1 180.00(7) 3_675 21_655
O1 Na1 O1 70.25(4) . 21_655
O1 Na1 O1 70.25(4) 2_765 19_775
O1 Na1 O1 109.75(4) 20_565 19_775
O1 Na1 O1 70.25(4) 3_675 19_775
O1 Na1 O1 180.00(7) . 19_775
O1 Na1 O1 109.75(4) 21_655 19_775
O1 Na1 O2 57.84(4) 2_765 2_765
O1 Na1 O2 122.16(4) 20_565 2_765
O1 Na1 O2 57.84(4) 3_675 2_765
O1 Na1 O2 103.66(6) . 2_765
O1 Na1 O2 122.16(4) 21_655 2_765
O1 Na1 O2 76.34(6) 19_775 2_765
O1 Na1 O2 103.66(6) 2_765 3_675
O1 Na1 O2 76.34(6) 20_565 3_675
O1 Na1 O2 57.84(4) 3_675 3_675
O1 Na1 O2 57.84(4) . 3_675
O1 Na1 O2 122.16(4) 21_655 3_675
O1 Na1 O2 122.16(4) 19_775 3_675
O2 Na1 O2 56.04(7) 2_765 3_675
O1 Na1 O2 122.16(4) 2_765 20_565
O1 Na1 O2 57.84(4) 20_565 20_565
O1 Na1 O2 122.16(4) 3_675 20_565
O1 Na1 O2 76.34(6) . 20_565
O1 Na1 O2 57.84(4) 21_655 20_565
O1 Na1 O2 103.66(6) 19_775 20_565
O2 Na1 O2 180 2_765 20_565
O2 Na1 O2 123.96(7) 3_675 20_565
O1 Na1 O2 57.84(4) 2_765 .
O1 Na1 O2 122.16(4) 20_565 .
O1 Na1 O2 103.66(6) 3_675 .
O1 Na1 O2 57.84(4) . .
O1 Na1 O2 76.34(6) 21_655 .
O1 Na1 O2 122.16(4) 19_775 .
O2 Na1 O2 56.04(7) 2_765 .
O2 Na1 O2 56.04(7) 3_675 .
O2 Na1 O2 123.96(7) 20_565 .
O1 Na1 O2 122.16(4) 2_765 19_775
O1 Na1 O2 57.84(4) 20_565 19_775
O1 Na1 O2 76.34(6) 3_675 19_775
O1 Na1 O2 122.16(4) . 19_775
O1 Na1 O2 103.66(6) 21_655 19_775
O1 Na1 O2 57.84(4) 19_775 19_775
O2 Na1 O2 123.96(7) 2_765 19_775
O2 Na1 O2 123.96(7) 3_675 19_775
O2 Na1 O2 56.04(7) 20_565 19_775
O2 Na1 O2 180 . 19_775
O1 Na1 O2 76.34(6) 2_765 21_655
O1 Na1 O2 103.66(6) 20_565 21_655
O1 Na1 O2 122.16(4) 3_675 21_655
O1 Na1 O2 122.16(4) . 21_655
O1 Na1 O2 57.84(4) 21_655 21_655
O1 Na1 O2 57.84(4) 19_775 21_655
O2 Na1 O2 123.96(7) 2_765 21_655
O2 Na1 O2 180 3_675 21_655
O2 Na1 O2 56.04(7) 20_565 21_655
O2 Na1 O2 123.96(7) . 21_655
O2 Na1 O2 56.04(7) 19_775 21_655
Se1 O1 Ga1 124.91(12) . .
Se1 O1 Na1 141.24(10) . .
Ga1 O1 Na1 93.85(8) . .
Ga1 O2 Ga1 138.06(12) 2_765 .
Ga1 O2 Na1 93.36(7) 2_765 .
Ga1 O2 Na1 93.36(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 O3 1.619(3) .
Se1 O1 1.645(2) 3_665
Se1 O1 1.645(2) .
Se1 O1 1.645(2) 2_655
Ga1 O2 1.9364(17) 27_545
Ga1 O2 1.9364(17) 3_675
Ga1 O2 1.9364(17) .
Ga1 O2 1.9364(17) 25_665
Ga1 O1 2.0355(19) .
Ga1 O1 2.0355(19) 25_665
Ga1 Na1 3.5548(5) .
Ga1 Na1 3.5548(5) 7_445
Na1 O1 2.781(2) 2_765
Na1 O1 2.781(2) 20_565
Na1 O1 2.781(2) 3_675
Na1 O1 2.781(2) .
Na1 O1 2.781(2) 21_655
Na1 O1 2.781(2) 19_775
Na1 O2 2.870(2) 2_765
Na1 O2 2.870(2) 3_675
Na1 O2 2.870(2) 20_565
Na1 O2 2.870(2) .
Na1 O2 2.870(2) 19_775
Na1 O2 2.870(2) 21_655
O2 Ga1 1.9363(8) 2_765
