#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:29:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179450 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/47/4334769.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_4334769
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_formula_sum            'Ga Na O6 Se2'
_chemical_formula_weight         346.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   12.4545(2)
_cell_length_b                   5.29670(10)
_cell_length_c                   7.80440(10)
_cell_measurement_temperature    173.0(2)
_cell_volume                     514.839(14)
_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  0.1031
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8211
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    19.525
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.472
_exptl_crystal_description       Block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.826
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.307
_refine_ls_extinction_coef       0.0055(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0292
_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)+(0.0353P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                593
_reflns_number_total             706
_reflns_threshold_expression     >2sĬ)
_cod_data_source_file            ic400458a_si_002_2.cif
_cod_data_source_block           NaGa(SeO3)2
_cod_database_code               4334769
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, 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
Se1 Se 0.06633(5) 0.25 0.71063(7) 0.01025(19) Uani 1 2 d S
Se2 Se -0.29355(5) -0.25 0.99076(7) 0.01134(19) Uani 1 2 d S
Ga1 Ga -0.10154(5) -0.25 0.70091(8) 0.0099(2) Uani 1 2 d S
Na1 Na -0.1149(2) 0.25 1.0104(3) 0.0220(6) Uani 1 2 d S
O1 O 0.0201(4) 0.25 0.5086(4) 0.0135(9) Uani 1 2 d S
O2 O -0.0018(3) 0.0057(5) 0.7987(4) 0.0165(7) Uani 1 1 d .
O3 O -0.1622(4) -0.25 0.9338(5) 0.0175(9) Uani 1 2 d S
O4 O -0.2888(3) -0.0014(6) 1.1269(4) 0.0233(8) Uani 1 1 d .
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'
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
O1 Se1 O2 102.08(14) . .
O1 Se1 O2 102.08(14) . 7_565
O2 Se1 O2 99.7(2) . 7_565
O1 Se1 Na1 115.94(16) . .
O2 Se1 Na1 50.20(10) . .
O2 Se1 Na1 50.20(10) 7_565 .
O1 Se1 Na1 130.32(3) . 5_567
O2 Se1 Na1 114.49(11) . 5_567
O2 Se1 Na1 41.57(12) 7_565 5_567
Na1 Se1 Na1 70.77(6) . 5_567
O1 Se1 Na1 130.32(3) . 5_557
O2 Se1 Na1 41.57(12) . 5_557
O2 Se1 Na1 114.49(11) 7_565 5_557
Na1 Se1 Na1 70.77(6) . 5_557
Na1 Se1 Na1 99.06(6) 5_567 5_557
O4 Se2 O4 102.1(2) . 7
O4 Se2 O3 97.50(15) . .
O4 Se2 O3 97.50(14) 7 .
O4 Se2 Na1 49.81(12) . .
O4 Se2 Na1 122.99(11) 7 .
O3 Se2 Na1 52.52(6) . .
O4 Se2 Na1 122.99(11) . 1_545
O4 Se2 Na1 49.81(12) 7 1_545
O3 Se2 Na1 52.52(6) . 1_545
Na1 Se2 Na1 99.80(8) . 1_545
O1 Ga1 O3 170.75(19) 5_556 .
O1 Ga1 O2 89.82(13) 5_556 .
O3 Ga1 O2 83.41(13) . .
O1 Ga1 O2 89.82(13) 5_556 7
O3 Ga1 O2 83.41(13) . 7
O2 Ga1 O2 85.77(17) . 7
O1 Ga1 O4 96.61(13) 5_556 8
O3 Ga1 O4 90.26(13) . 8
O2 Ga1 O4 173.54(13) . 8
O2 Ga1 O4 94.84(13) 7 8
O1 Ga1 O4 96.61(13) 5_556 2_454
O3 Ga1 O4 90.26(13) . 2_454
O2 Ga1 O4 94.84(13) . 2_454
O2 Ga1 O4 173.54(13) 7 2_454
O4 Ga1 O4 83.8(2) 8 2_454
O1 Ga1 Na1 98.06(14) 5_556 5_557
O3 Ga1 Na1 72.69(13) . 5_557
O2 Ga1 Na1 43.53(8) . 5_557
O2 Ga1 Na1 43.53(8) 7 5_557
O4 Ga1 Na1 135.37(10) 8 5_557
O4 Ga1 Na1 135.37(10) 2_454 5_557
O1 Ga1 Na1 126.62(7) 5_556 .
O3 Ga1 Na1 50.25(5) . .
O2 Ga1 Na1 42.98(10) . .
O2 Ga1 Na1 105.84(9) 7 .
O4 Ga1 Na1 131.02(10) 8 .
O4 Ga1 Na1 70.74(11) 2_454 .
Na1 Ga1 Na1 66.67(6) 5_557 .
O1 Ga1 Na1 126.62(7) 5_556 1_545
O3 Ga1 Na1 50.25(5) . 1_545
O2 Ga1 Na1 105.84(9) . 1_545
O2 Ga1 Na1 42.98(10) 7 1_545
O4 Ga1 Na1 70.74(11) 8 1_545
O4 Ga1 Na1 131.02(10) 2_454 1_545
Na1 Ga1 Na1 66.67(6) 5_557 1_545
Na1 Ga1 Na1 95.13(6) . 1_545
O2 Na1 O2 66.10(14) 3_557 5_557
O2 Na1 O2 77.67(12) 3_557 7_565
O2 Na1 O2 110.18(13) 5_557 7_565
O2 Na1 O2 110.18(13) 3_557 .
O2 Na1 O2 77.67(12) 5_557 .
O2 Na1 O2 61.60(13) 7_565 .
O2 Na1 O4 89.92(11) 3_557 7_565
O2 Na1 O4 122.46(13) 5_557 7_565
O2 Na1 O4 114.49(9) 7_565 7_565
O2 Na1 O4 156.88(15) . 7_565
O2 Na1 O4 122.46(13) 3_557 .
O2 Na1 O4 89.92(11) 5_557 .
O2 Na1 O4 156.88(15) 7_565 .
O2 Na1 O4 114.49(9) . .
O4 Na1 O4 59.12(14) 7_565 .
O2 Na1 O3 140.63(13) 3_557 .
O2 Na1 O3 74.53(10) 5_557 .
O2 Na1 O3 117.74(13) 7_565 .
O2 Na1 O3 59.29(11) . .
O4 Na1 O3 111.89(15) 7_565 .
O4 Na1 O3 55.40(12) . .
O2 Na1 O3 74.53(10) 3_557 1_565
O2 Na1 O3 140.63(13) 5_557 1_565
O2 Na1 O3 59.29(11) 7_565 1_565
O2 Na1 O3 117.74(13) . 1_565
O4 Na1 O3 55.40(12) 7_565 1_565
O4 Na1 O3 111.89(15) . 1_565
O3 Na1 O3 144.8(2) . 1_565
O2 Na1 Se1 91.44(11) 3_557 .
O2 Na1 Se1 91.44(11) 5_557 .
O2 Na1 Se1 30.98(7) 7_565 .
O2 Na1 Se1 30.98(7) . .
O4 Na1 Se1 143.05(8) 7_565 .
O4 Na1 Se1 143.05(8) . .
O3 Na1 Se1 89.55(11) . .
O3 Na1 Se1 89.55(11) 1_565 .
O2 Na1 Se2 145.08(11) 3_557 .
O2 Na1 Se2 89.18(7) 5_557 .
O2 Na1 Se2 136.12(10) 7_565 .
O2 Na1 Se2 86.42(7) . .
O4 Na1 Se2 82.93(10) 7_565 .
O4 Na1 Se2 28.62(6) . .
O3 Na1 Se2 28.96(9) . .
O3 Na1 Se2 125.69(13) 1_565 .
Se1 Na1 Se2 114.47(5) . .
O2 Na1 Se2 89.18(7) 3_557 1_565
O2 Na1 Se2 145.08(10) 5_557 1_565
O2 Na1 Se2 86.42(7) 7_565 1_565
O2 Na1 Se2 136.12(10) . 1_565
O4 Na1 Se2 28.62(6) 7_565 1_565
O4 Na1 Se2 82.93(10) . 1_565
O3 Na1 Se2 125.69(13) . 1_565
O3 Na1 Se2 28.96(9) 1_565 1_565
Se1 Na1 Se2 114.47(5) . 1_565
Se2 Na1 Se2 99.80(8) . 1_565
O2 Na1 Se1 26.91(7) 3_557 5_567
O2 Na1 Se1 86.45(9) 5_557 5_567
O2 Na1 Se1 85.54(7) 7_565 5_567
O2 Na1 Se1 134.54(12) . 5_567
O4 Na1 Se1 63.48(8) 7_565 5_567
O4 Na1 Se1 107.71(10) . 5_567
O3 Na1 Se1 153.72(11) . 5_567
O3 Na1 Se1 56.38(8) 1_565 5_567
Se1 Na1 Se1 109.23(6) . 5_567
Se2 Na1 Se1 136.17(8) . 5_567
Se2 Na1 Se1 63.74(2) 1_565 5_567
Se1 O1 Ga1 128.1(3) . 5_556
Se1 O2 Ga1 132.61(17) . .
Se1 O2 Na1 111.52(16) . 5_557
Ga1 O2 Na1 102.97(11) . 5_557
Se1 O2 Na1 98.82(12) . .
Ga1 O2 Na1 104.56(14) . .
Na1 O2 Na1 102.33(12) 5_557 .
Se2 O3 Ga1 127.8(2) . .
Se2 O3 Na1 98.51(12) . .
Ga1 O3 Na1 96.75(11) . .
Se2 O3 Na1 98.51(12) . 1_545
Ga1 O3 Na1 96.75(11) . 1_545
Na1 O3 Na1 144.8(2) . 1_545
Se2 O4 Ga1 132.63(18) . 2_455
Se2 O4 Na1 101.57(15) . .
Ga1 O4 Na1 108.52(13) 2_455 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 O1 1.678(4) .
Se1 O2 1.694(3) .
Se1 O2 1.694(3) 7_565
Se1 Na1 3.251(3) .
Se1 Na1 3.4812(16) 5_567
Se1 Na1 3.4812(16) 5_557
Se2 O4 1.693(3) .
Se2 O4 1.693(3) 7
Se2 O3 1.695(4) .
Se2 Na1 3.462(2) .
Se2 Na1 3.462(2) 1_545
Ga1 O1 1.925(4) 5_556
Ga1 O3 1.968(4) .
Ga1 O2 1.990(3) .
Ga1 O2 1.990(3) 7
Ga1 O4 1.993(3) 8
Ga1 O4 1.993(3) 2_454
Ga1 Na1 3.513(3) 5_557
Ga1 Na1 3.5884(16) .
Ga1 Na1 3.5884(16) 1_545
Na1 O2 2.483(4) 3_557
Na1 O2 2.483(4) 5_557
Na1 O2 2.528(4) 7_565
Na1 O2 2.528(4) .
Na1 O4 2.700(4) 7_565
Na1 O4 2.700(4) .
Na1 O3 2.7782(15) .
Na1 O3 2.7782(15) 1_565
Na1 Se2 3.462(2) 1_565
Na1 Se1 3.4812(16) 5_567
O1 Ga1 1.925(4) 5_556
O2 Na1 2.483(4) 5_557
O3 Na1 2.7782(15) 1_545
O4 Ga1 1.993(3) 2_455
