#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/16/2211649.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2211649_Fobs
loop_
_publ_author_name
'Zhang, Yang'
'Ye, Ning'
'Keszler, Douglas A.'
_publ_section_title
;
 Na~3~Sc~2~(BO~3~)~3~
;
_journal_coeditor_code           WM2044
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i266
_journal_page_last               i268
_journal_volume                  62
_journal_year                    2006
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   8.6128
_cell_length_b                   8.6128
_cell_length_c                   19.8972
_exptl_crystal_F_000             972.00
_reflns_d_resolution_high        0.7704
_[local]_cod_data_source_file    wm2044Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '  xl in R -3 c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            292.51
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z+1/2'
'-x+y, -x, z'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'-y, -x, z-1/2'
'x-y, x, -z'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x-y+2/3, x+1/3, -z+1/3'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x-y+1/3, x+2/3, -z+2/3'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
-1 2 0 6945.61 6758.27 85.83 o
-2 4 0 456.74 803.08 13.02 o
-1 5 0 25631.93 24518.38 185.05 o
-3 6 0 41057.79 37601.51 555.69 o
0 6 0 85563.77 75745.48 1199.46 o
-2 7 0 2342.34 2252.58 19.07 o
-4 8 0 1100.32 1174.09 20.08 o
-1 8 0 720.33 741.11 10.06 o
-3 9 0 25919.10 25422.77 213.68 o
0 9 0 20370.36 20263.46 206.22 o
-5 10 0 8674.90 8674.26 107.08 o
-2 10 0 2174.00 2112.88 19.59 o
-4 11 0 2949.48 3089.19 36.63 o
-2 3 1 1589.39 1757.10 17.32 o
-1 4 1 967.02 1014.12 10.23 o
-3 5 1 101.10 104.79 4.88 o
-5 6 1 318.92 305.77 5.01 o
-2 6 1 2300.04 2232.91 18.29 o
-4 7 1 38.16 32.72 3.37 o
-1 7 1 1.25 4.41 3.65 o
-6 8 1 148.31 143.82 4.99 o
-3 8 1 1676.64 1639.37 17.92 o
-8 9 1 7.47 6.76 4.35 o
-5 9 1 1.48 9.50 3.32 o
-2 9 1 13.25 13.47 4.08 o
-7 10 1 802.26 803.40 11.09 o
-4 10 1 65.14 62.59 4.63 o
-1 10 1 1461.49 1478.58 18.34 o
-6 11 1 170.07 170.79 7.08 o
-2 2 2 24209.95 23338.86 689.42 o
-1 3 2 1402.74 1018.54 10.44 o
-3 4 2 7509.71 7275.23 68.83 o
0 4 2 5552.52 5482.16 77.61 o
-5 5 2 15597.80 15261.77 172.61 o
-2 5 2 6297.45 6152.97 50.40 o
-4 6 2 1797.24 1736.70 15.27 o
-1 6 2 14266.66 14086.09 97.50 o
-6 7 2 7696.84 7613.36 64.01 o
-3 7 2 3875.93 3789.47 30.30 o
0 7 2 163.50 168.02 7.65 o
-8 8 2 5825.36 5899.49 114.60 o
-5 8 2 314.45 331.84 6.61 o
-2 8 2 4573.84 4604.19 45.37 o
-7 9 2 965.71 938.33 13.29 o
-4 9 2 3765.67 3718.78 27.98 o
-1 9 2 1149.31 1129.37 13.42 o
-9 10 2 734.12 698.20 11.11 o
-6 10 2 2387.72 2345.95 26.87 o
-3 10 2 1182.82 1124.37 14.51 o
-5 11 2 2984.42 3073.12 37.01 o
-1 2 3 764.68 1061.98 9.71 o
-2 4 3 50000.27 47920.14 643.42 o
-4 5 3 8113.23 7700.02 59.49 o
-1 5 3 590.39 518.76 5.70 o
-3 6 3 4072.31 4155.49 32.15 o
-5 7 3 331.57 331.81 5.29 o
-2 7 3 995.67 968.54 9.68 o
-7 8 3 15.42 14.97 4.00 o
-4 8 3 4667.14 4706.28 48.41 o
-1 8 3 126.50 119.46 4.76 o
-6 9 3 2211.44 2249.65 26.30 o
-3 9 3 19.23 27.88 4.69 o
-8 10 3 203.52 228.81 7.95 o
-5 10 3 175.73 188.20 6.49 o
-2 10 3 1860.64 1971.35 20.77 o
-1 1 4 17373.30 18585.43 471.33 o
0 2 4 862.82 636.65 9.14 o
-2 3 4 524.41 389.08 4.76 o
-4 4 4 15300.51 15356.25 213.75 o
-1 4 4 6399.95 6371.03 57.92 o
-3 5 4 3106.54 2995.65 23.44 o
0 5 4 7761.14 7773.55 81.69 o
-5 6 4 1800.90 1816.58 15.78 o
-2 6 4 1617.52 1614.72 13.55 o
-7 7 4 98.33 120.03 8.41 o
-4 7 4 1203.44 1195.14 11.37 o
-1 7 4 167.14 175.29 4.59 o
-6 8 4 519.66 500.39 10.80 o
-3 8 4 1517.60 1450.65 15.46 o
0 8 4 520.41 503.61 11.25 o
-8 9 4 1664.54 1681.44 20.81 o
-5 9 4 2905.19 2929.03 34.97 o
-2 9 4 1716.31 1719.21 17.40 o
-7 10 4 2332.75 2388.73 24.12 o
-4 10 4 2238.14 2258.59 18.96 o
-1 10 4 2077.16 2090.92 23.72 o
-6 11 4 82.82 84.28 6.20 o
-1 3 5 18749.75 20700.32 177.68 o
-3 4 5 9781.00 10416.30 97.98 o
-2 5 5 62.84 69.13 3.31 o
-4 6 5 164.14 160.54 4.79 o
-1 6 5 702.79 640.31 7.48 o
-6 7 5 638.08 651.85 10.39 o
-3 7 5 3298.85 3214.25 26.17 o
-5 8 5 471.75 477.86 7.55 o
-2 8 5 1036.88 990.78 12.98 o
-7 9 5 1024.66 969.45 12.92 o
-4 9 5 148.13 151.53 5.64 o
-1 9 5 137.25 134.79 5.45 o
-6 10 5 171.41 145.86 7.18 o
-3 10 5 702.36 689.30 10.36 o
0 0 6 20145.09 23103.78 504.60 o
-3 3 6 5336.52 5583.72 88.33 o
0 3 6 255.64 273.32 6.26 o
-2 4 6 71760.53 67597.68 1631.71 o
-4 5 6 25895.51 25119.44 198.94 o
-1 5 6 32935.18 32563.44 234.85 o
-6 6 6 245.98 236.26 8.59 o
-3 6 6 683.03 676.20 7.32 o
0 6 6 3096.64 3110.07 35.74 o
-5 7 6 14226.29 14320.85 124.06 o
-2 7 6 31052.28 31044.18 257.61 o
-7 8 6 24030.61 23675.02 207.11 o
-4 8 6 24226.74 24055.30 224.05 o
-1 8 6 12274.95 12445.89 88.71 o
-9 9 6 1026.30 996.50 20.70 o
-6 9 6 190.11 205.09 6.63 o
-3 9 6 2091.35 2122.64 23.62 o
0 9 6 785.60 800.28 15.21 o
-8 10 6 10495.56 10830.11 100.37 o
-5 10 6 8199.74 8441.18 61.42 o
-2 10 6 15196.17 15888.92 136.54 o
-2 3 7 518.91 585.03 6.71 o
-1 4 7 355.34 373.42 4.28 o
-3 5 7 1937.55 1962.16 16.01 o
-5 6 7 463.41 422.30 8.16 o
-2 6 7 41.02 41.55 3.09 o
-4 7 7 20.00 16.93 3.76 o
-1 7 7 107.87 102.10 4.43 o
-6 8 7 649.80 629.62 13.79 o
-3 8 7 59.51 54.26 3.75 o
-8 9 7 493.46 439.44 8.12 o
-5 9 7 851.32 855.33 16.33 o
-2 9 7 0.05 13.99 3.96 o
-7 10 7 85.42 72.94 5.40 o
-4 10 7 695.63 650.58 9.28 o
0 1 8 540.02 1061.89 12.67 o
-2 2 8 25849.89 26653.02 336.34 o
-1 3 8 41636.41 42767.33 659.35 o
-3 4 8 15400.01 15525.24 117.53 o
0 4 8 1608.73 1502.92 27.64 o
-5 5 8 1379.43 1355.85 20.14 o
-2 5 8 12760.75 12891.80 90.61 o
-4 6 8 6769.58 6863.80 51.65 o
-1 6 8 152.73 149.93 3.93 o
-6 7 8 5236.42 5143.74 59.21 o
-3 7 8 15988.36 16156.22 140.36 o
0 7 8 7960.28 8117.44 74.37 o
-8 8 8 5682.45 5810.32 83.10 o
-5 8 8 7056.01 7134.10 58.16 o
-2 8 8 6552.29 6612.34 45.96 o
-7 9 8 5729.65 5740.38 54.82 o
-4 9 8 1769.75 1726.88 18.39 o
-1 9 8 4627.45 4627.86 32.66 o
-6 10 8 1810.84 1786.35 17.38 o
-3 10 8 3935.81 4004.98 40.37 o
-1 2 9 7422.48 7393.21 54.41 o
-2 4 9 4267.98 4197.02 30.54 o
-4 5 9 2835.72 2788.79 26.45 o
-1 5 9 17.17 19.80 2.94 o
-3 6 9 492.40 443.15 6.32 o
-5 7 9 45.80 52.61 4.94 o
-2 7 9 562.76 556.58 7.59 o
-7 8 9 432.37 440.67 10.82 o
-4 8 9 2483.67 2586.13 21.74 o
-1 8 9 244.40 239.81 5.57 o
-6 9 9 259.58 238.80 6.97 o
-3 9 9 458.95 458.96 7.44 o
-5 10 9 263.07 266.21 11.03 o
-1 1 10 5650.71 5763.15 57.09 o
0 2 10 31.53 51.82 5.05 o
-2 3 10 604.44 599.26 5.21 o
-4 4 10 1523.77 1439.98 20.53 o
-1 4 10 2.76 14.33 3.08 o
-3 5 10 48.37 58.58 3.94 o
0 5 10 2742.61 2688.68 33.25 o
-5 6 10 1157.68 1108.64 14.54 o
-2 6 10 1992.34 1981.05 17.08 o
-7 7 10 3058.02 3038.97 50.98 o
-4 7 10 231.45 223.90 6.70 o
-1 7 10 259.76 238.10 4.88 o
-6 8 10 17.25 23.43 4.86 o
-3 8 10 1208.15 1179.53 14.74 o
0 8 10 218.39 228.47 7.37 o
-8 9 10 212.54 213.68 6.53 o
-5 9 10 40.75 50.21 5.11 o
-2 9 10 152.26 139.41 6.31 o
-7 10 10 1.73 12.42 4.67 o
-4 10 10 146.86 154.31 5.83 o
-1 3 11 11276.22 11823.22 79.74 o
-3 4 11 1921.68 1889.71 18.57 o
-2 5 11 874.39 739.03 6.93 o
-4 6 11 2361.67 2339.57 24.48 o
-1 6 11 105.31 103.95 4.37 o
-6 7 11 118.29 122.12 5.47 o
-3 7 11 2580.54 2554.83 26.79 o
-5 8 11 0.44 8.33 4.76 o
-2 8 11 229.07 183.83 5.36 o
-7 9 11 1328.63 1286.42 14.90 o
-4 9 11 130.02 136.96 4.92 o
-1 9 11 1354.64 1360.35 20.90 o
-6 10 11 473.18 533.42 10.71 o
0 0 12 44561.83 45293.32 764.87 o
-1 2 12 6895.96 6823.38 43.73 o
-3 3 12 52408.05 55251.61 989.12 o
0 3 12 52950.55 55519.33 714.73 o
-2 4 12 4523.95 4484.80 28.69 o
-4 5 12 924.06 930.98 13.41 o
-1 5 12 1126.23 1157.12 11.87 o
-6 6 12 32478.78 32788.98 443.05 o
-3 6 12 35256.99 36607.58 368.37 o
0 6 12 30595.33 31555.10 285.19 o
-5 7 12 4245.49 4220.09 36.34 o
-2 7 12 4078.53 4063.72 33.14 o
-7 8 12 3563.43 3526.33 35.41 o
-4 8 12 1658.63 1759.50 22.71 o
-1 8 12 3819.33 3820.48 40.09 o
-6 9 12 13322.59 13560.85 108.99 o
-3 9 12 12332.18 12591.45 87.60 o
-2 3 13 5698.37 5621.39 34.22 o
-1 4 13 1078.92 1010.76 8.87 o
-3 5 13 440.42 447.10 5.43 o
-5 6 13 68.18 61.21 4.51 o
-2 6 13 2265.82 2269.34 26.30 o
-4 7 13 856.64 855.80 16.22 o
-1 7 13 109.26 90.63 5.24 o
-6 8 13 311.18 323.55 8.72 o
-3 8 13 14.42 32.04 4.84 o
-5 9 13 241.20 212.67 9.66 o
-2 9 13 541.41 578.25 10.90 o
0 1 14 23990.29 24622.71 217.69 o
-2 2 14 7301.36 7228.82 63.98 o
-1 3 14 8309.58 8420.29 50.58 o
-3 4 14 4199.94 4280.58 39.14 o
0 4 14 9701.64 10030.49 108.11 o
-5 5 14 17280.76 17376.85 311.73 o
-2 5 14 5769.29 5781.65 58.43 o
-4 6 14 10522.38 10708.95 90.02 o
-1 6 14 11905.20 12105.31 88.74 o
-6 7 14 5888.89 5981.67 69.45 o
-3 7 14 1525.72 1544.48 19.00 o
0 7 14 10290.77 10693.73 121.82 o
-8 8 14 1353.87 1299.98 30.39 o
-5 8 14 6602.45 6572.13 70.39 o
-2 8 14 3132.14 3155.28 25.32 o
-4 9 14 3416.41 3356.87 37.37 o
-1 2 15 2138.75 2070.00 13.49 o
-2 4 15 613.03 609.71 7.50 o
-4 5 15 13.02 15.22 5.82 o
-1 5 15 914.06 905.43 13.32 o
-3 6 15 327.81 294.49 9.82 o
-5 7 15 92.07 88.35 5.73 o
-2 7 15 33.91 35.73 4.31 o
-7 8 15 89.32 84.86 6.55 o
-4 8 15 609.41 609.82 13.38 o
-1 8 15 230.20 201.95 6.17 o
-1 1 16 5252.18 5219.33 51.46 o
0 2 16 348.00 352.73 5.69 o
-2 3 16 1928.58 1853.31 16.17 o
-4 4 16 1664.50 1760.45 31.74 o
-1 4 16 121.85 104.15 4.47 o
-3 5 16 108.22 96.75 4.52 o
0 5 16 5534.12 5450.58 56.88 o
-5 6 16 1787.03 1690.70 28.27 o
-2 6 16 1.46 13.64 4.51 o
-7 7 16 87.42 69.81 7.99 o
-4 7 16 817.38 723.17 11.98 o
-1 7 16 42.52 29.63 4.08 o
-6 8 16 197.84 214.61 9.11 o
-3 8 16 108.58 115.87 5.16 o
-1 3 17 7.06 10.92 3.88 o
-3 4 17 1.52 14.19 4.21 o
-2 5 17 771.61 741.47 9.05 o
-4 6 17 31.17 20.10 5.22 o
-1 6 17 205.21 188.66 6.79 o
-6 7 17 96.64 101.63 6.12 o
-3 7 17 84.93 78.69 5.39 o
-5 8 17 214.91 229.96 10.48 o
-2 8 17 175.29 177.00 6.98 o
0 0 18 438.22 433.55 19.90 o
-1 2 18 14543.38 14850.44 139.07 o
-3 3 18 19.20 23.05 4.53 o
0 3 18 1324.81 1308.58 19.84 o
-2 4 18 15015.00 15291.07 117.59 o
-4 5 18 10067.67 9953.74 108.26 o
-1 5 18 8341.86 8181.74 95.93 o
-6 6 18 58.93 62.30 6.12 o
-3 6 18 559.45 564.86 9.45 o
0 6 18 178.07 218.95 13.01 o
-5 7 18 10836.57 10999.61 83.01 o
-2 7 18 5371.42 5466.48 45.17 o
-4 8 18 8288.91 8297.59 88.58 o
-2 3 19 2254.76 2124.90 18.34 o
-1 4 19 2074.62 1989.77 26.58 o
-3 5 19 34.63 45.73 7.86 o
-5 6 19 246.42 226.09 6.33 o
-2 6 19 224.53 203.15 7.40 o
-4 7 19 1202.04 1194.43 17.92 o
-1 7 19 198.29 141.49 13.17 o
0 1 20 9399.68 9485.58 85.93 o
-2 2 20 5741.43 5772.42 63.47 o
-1 3 20 6007.38 6028.34 66.98 o
-3 4 20 8986.14 8958.44 99.37 o
0 4 20 10556.12 10688.54 133.08 o
-5 5 20 6718.06 6657.79 81.81 o
-2 5 20 6200.16 6211.35 71.91 o
-4 6 20 5606.67 5613.33 50.27 o
-1 6 20 4678.60 4548.92 60.94 o
-3 7 20 5403.36 5381.69 75.64 o
-1 2 21 202.26 193.24 5.71 o
-2 4 21 1889.98 1830.59 23.11 o
-4 5 21 38.71 29.06 4.93 o
-1 5 21 226.41 240.83 13.14 o
-3 6 21 472.48 500.04 11.84 o
-1 1 22 11.35 37.77 11.11 o
0 2 22 176.58 166.53 10.80 o
-2 3 22 1614.93 1587.92 19.10 o
-4 4 22 340.22 295.05 13.39 o
-1 4 22 627.54 575.30 10.59 o
-3 5 22 567.98 555.09 11.50 o
0 5 22 128.82 89.55 11.84 o
-1 3 23 25.36 19.47 4.38 o
-3 4 23 60.90 82.68 8.11 o
-2 5 23 4.03 13.54 6.16 o
0 0 24 27386.99 27352.23 730.49 o
-1 2 24 1079.39 1022.54 16.38 o
-3 3 24 6553.36 6351.56 91.22 o
0 3 24 6269.33 6306.37 105.02 o
-2 4 24 115.56 115.92 7.67 o