#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/43/2104393.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_2104393_Fobs
loop_
_publ_author_name
'McMillen, Colin D.'
'Hu, Jia'
'VanDerveer, Donald'
'Kolis, Joseph W.'
_publ_section_title
;
Trigonal structures of ABe~2~BO~3~F~2~ (A = Rb, Cs, Tl)
crystals
;
_journal_issue 4
_journal_name_full 'Acta Crystallographica Section B'
_journal_page_first 445
_journal_page_last 449
_journal_volume 65
_journal_year 2009
_space_group_IT_number 155
_symmetry_space_group_name_Hall 'R 3 2"'
_symmetry_space_group_name_H-M 'R 3 2 :H'
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_cell_length_a 4.4575
_cell_length_b 4.4575
_cell_length_c 21.3098
_exptl_crystal_F_000 330.00
_reflns_d_resolution_high 0.7259
_[local]_cod_data_source_file bp5022cbbf2asup4.hkl
_[local]_cod_data_source_block cbbf2a
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' cbbf2a in R32'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 188.81
_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'
'-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_
_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 1 0 23458.46 24553.86 770.13 o
-1 2 0 22570.67 22024.17 631.63 o
2 2 0 7031.74 7131.91 230.98 o
0 3 0 17794.46 18019.96 370.56 o
-2 4 0 7327.56 7453.61 173.39 o
1 4 0 3220.74 3298.82 83.90 o
-1 5 0 3072.06 2982.03 114.88 o
-1 1 1 15755.39 15358.04 619.16 o
-3 2 1 7471.38 7593.54 144.46 o
0 2 1 11824.93 11779.68 226.13 o
-5 3 1 2665.39 2704.18 51.11 o
-2 3 1 7626.96 7319.83 122.33 o
1 3 1 3309.27 3352.83 64.94 o
-4 4 1 2112.81 2135.84 37.88 o
-1 4 1 3245.16 3173.65 81.76 o
-3 5 1 2594.91 2381.11 70.65 o
0 5 1 1616.52 1877.60 86.65 o
0 1 2 9863.61 9817.04 180.61 o
-2 2 2 4745.62 4260.77 133.30 o
1 2 2 4099.64 4141.21 72.81 o
-4 3 2 2996.42 3157.43 62.95 o
-1 3 2 3946.09 3902.81 71.98 o
2 3 2 1203.41 1271.86 31.23 o
-3 4 2 3060.16 3035.42 48.98 o
0 4 2 2696.41 2660.95 57.95 o
-5 5 2 711.43 760.32 41.55 o
-2 5 2 1273.16 1268.58 40.90 o
-4 6 2 751.13 707.21 43.07 o
1 1 3 16987.62 17046.77 348.20 o
-1 2 3 17830.62 18188.50 350.08 o
2 2 3 5078.17 5252.15 111.83 o
-3 3 3 2170.47 2127.69 42.18 o
0 3 3 2170.09 2150.85 49.63 o
-5 4 3 1874.97 1902.67 43.49 o
-2 4 3 4790.08 4703.11 104.66 o
1 4 3 1875.36 1880.95 42.87 o
-4 5 3 2021.36 2017.28 69.71 o
-1 5 3 2021.83 1981.28 58.10 o
-1 1 4 35647.37 35564.42 1359.31 o
-3 2 4 11769.91 12111.09 206.56 o
0 2 4 16913.09 17502.01 397.03 o
-5 3 4 2943.32 3022.77 59.78 o
-2 3 4 11625.61 11848.79 240.36 o
1 3 4 6814.26 6898.91 138.18 o
-4 4 4 5585.56 5701.37 106.56 o
-1 4 4 6874.38 6942.47 154.23 o
-3 5 4 3010.39 2891.39 82.21 o
0 5 4 1694.26 1575.09 74.16 o
0 1 5 11855.30 11318.86 282.50 o
-2 2 5 9662.07 9364.81 255.28 o
1 2 5 6444.85 6592.02 108.64 o
-4 3 5 3054.00 3108.07 53.17 o
-1 3 5 6584.04 6735.32 141.88 o
2 3 5 2550.36 2650.97 51.43 o
-3 4 5 2994.73 3060.65 64.17 o
0 4 5 2000.49 1972.78 43.56 o
-2 5 5 2485.20 2479.17 51.14 o
0 0 6 29953.35 26326.03 2664.10 o
1 1 6 6559.72 6486.98 111.04 o
-1 2 6 5847.69 5639.46 124.12 o
2 2 6 2749.03 2729.26 59.99 o
-3 3 6 8061.83 8278.01 161.01 o
0 3 6 8063.21 8331.48 160.99 o
-5 4 6 1525.72 1613.54 55.30 o
-2 4 6 3005.66 2857.71 65.34 o
1 4 6 1525.53 1448.51 55.25 o
-4 5 6 1392.99 1388.10 57.13 o
-1 5 6 1392.65 1379.37 34.91 o
-1 1 7 14498.16 14029.53 355.60 o
-3 2 7 6676.56 6620.02 127.20 o
0 2 7 10711.66 10192.61 237.18 o
-5 3 7 2147.97 2147.12 55.45 o
-2 3 7 6800.42 6932.03 118.93 o
1 3 7 2798.70 2873.66 55.96 o
-4 4 7 1734.28 1791.27 34.16 o
-1 4 7 2745.50 2748.12 46.34 o
-3 5 7 2087.10 1987.66 39.16 o
0 5 7 1263.27 1122.60 58.82 o
0 1 8 19217.44 18720.03 397.69 o
-2 2 8 9884.52 9971.51 222.24 o
1 2 8 7167.59 7257.85 171.43 o
-4 3 8 4274.17 4363.96 84.65 o
-1 3 8 7049.98 7049.51 157.46 o
2 3 8 1749.63 1754.67 40.48 o
-3 4 8 4326.39 4344.88 88.45 o
0 4 8 3556.84 3535.01 69.99 o
-2 5 8 1807.84 1752.66 32.84 o
0 0 9 1203.34 1009.26 50.32 o
1 1 9 7364.47 7167.69 127.22 o
-1 2 9 7922.45 7911.63 143.53 o
2 2 9 3059.08 3134.48 58.86 o
-3 3 9 1020.61 1100.89 21.64 o
0 3 9 1019.97 1049.91 20.60 o
-5 4 9 1272.77 1124.06 57.24 o
-2 4 9 2840.15 2757.74 64.68 o
1 4 9 1273.64 1215.82 75.14 o
-4 5 9 1389.81 1323.87 65.34 o
-1 5 9 1390.88 1384.60 61.60 o
-1 1 10 9962.66 9791.92 215.56 o
-3 2 10 4985.72 4985.14 98.19 o
0 2 10 5986.54 6177.86 134.90 o
-5 3 10 1627.98 1670.68 60.20 o
-2 3 10 4888.04 4919.15 90.96 o
1 3 10 3526.77 3554.00 68.57 o
-4 4 10 3109.04 3234.33 57.66 o
-1 4 10 3570.29 3573.25 69.26 o
-3 5 10 1679.17 1607.23 44.37 o
0 5 10 1007.29 811.65 46.71 o
0 1 11 13503.77 13170.37 279.36 o
-2 2 11 10349.78 10390.85 216.85 o
1 2 11 6854.80 6557.66 159.78 o
-4 3 11 3157.40 3221.78 59.65 o
-1 3 11 6947.15 6754.46 120.15 o
2 3 11 2415.55 2372.96 81.43 o
-3 4 11 3114.33 3156.02 64.50 o
0 4 11 2076.83 2091.64 48.67 o
-2 5 11 2366.67 2308.83 67.02 o
0 0 12 20980.02 23115.22 738.93 o
1 1 12 6727.75 6882.29 123.32 o
-1 2 12 6319.55 6508.93 135.90 o
2 2 12 2454.77 2414.29 48.75 o
-3 3 12 6589.81 6953.06 121.36 o
0 3 12 6591.70 6811.70 118.79 o
-2 4 12 2630.59 2494.02 70.44 o
1 4 12 1210.77 1049.20 158.36 o
-4 5 12 1113.72 1099.61 57.48 o
-1 1 13 2014.22 1929.73 42.66 o
-3 2 13 1430.39 1383.88 37.60 o
0 2 13 2072.57 2164.23 41.13 o
-5 3 13 649.49 681.24 22.83 o
-2 3 13 1504.81 1475.83 30.07 o
1 3 13 645.34 673.08 14.93 o
-4 4 13 367.04 374.21 24.01 o
-1 4 13 610.59 620.94 31.84 o
-3 5 13 607.20 517.73 36.15 o
0 1 14 5763.14 5364.39 158.54 o
-2 2 14 3539.08 3577.43 83.33 o
1 2 14 2924.52 2880.25 87.47 o
-4 3 14 2040.30 2041.13 34.98 o
-1 3 14 2855.61 2860.38 58.46 o
2 3 14 875.08 821.01 43.51 o
-3 4 14 2074.13 2015.86 47.16 o
0 4 14 1809.55 1920.61 53.92 o
0 0 15 5844.51 6235.40 243.69 o
1 1 15 8960.38 8858.62 162.91 o
-1 2 15 9245.29 9553.38 174.27 o
2 2 15 3607.63 3464.26 83.37 o
-3 3 15 2223.11 2267.32 60.76 o
0 3 15 2221.96 2284.28 46.31 o
-2 4 15 3472.75 3398.70 117.32 o
-1 1 16 6992.67 6793.87 153.16 o
-3 2 16 3668.37 3645.52 71.38 o
0 2 16 4552.51 4642.57 95.17 o
-2 3 16 3614.98 3562.30 83.17 o
1 3 16 2512.66 2567.48 93.99 o
-4 4 16 2196.94 2299.74 87.00 o
-1 4 16 2538.59 2449.29 61.01 o
0 1 17 1504.36 1459.19 45.88 o
-2 2 17 1523.01 1483.13 42.11 o
1 2 17 1082.80 1075.56 27.17 o
-4 3 17 521.30 506.37 27.19 o
-1 3 17 1132.46 1151.09 39.91 o
-3 4 17 495.69 487.87 24.63 o
0 0 18 6058.66 6765.39 242.48 o
1 1 18 2151.64 2119.87 39.08 o
-1 2 18 1958.71 1959.45 56.74 o
2 2 18 842.07 849.08 39.69 o
-3 3 18 2473.52 2412.88 67.05 o
0 3 18 2474.73 2563.11 52.75 o
-2 4 18 941.52 962.09 82.23 o
-1 1 19 3615.86 3520.79 85.27 o
-3 2 19 2035.60 2009.26 54.28 o
0 2 19 2944.97 2845.02 89.26 o
-2 3 19 2073.54 2072.01 49.54 o
1 3 19 960.14 1032.73 78.26 o
-4 4 19 614.25 605.28 40.67 o
0 1 20 3126.06 3152.47 62.49 o
-2 2 20 2088.01 2031.26 64.75 o
1 2 20 1753.63 1712.72 40.39 o
-4 3 20 1275.54 1185.76 87.69 o
-1 3 20 1719.17 1655.45 34.02 o
0 0 21 591.05 695.89 55.83 o
1 1 21 1634.09 1587.24 39.28 o
-1 2 21 1760.98 1802.91 44.10 o
-3 3 21 317.87 314.27 20.08 o
0 3 21 317.46 312.67 23.58 o
-1 1 22 2663.69 2763.06 52.76 o
-3 2 22 1461.47 1312.19 39.81 o
0 2 22 1786.18 1778.39 60.98 o
-2 3 22 1435.90 1566.15 89.02 o
0 1 23 1511.85 1504.67 36.50 o
-2 2 23 1295.11 1237.31 41.27 o
1 2 23 902.65 913.31 47.61 o
0 0 24 1649.30 1702.44 59.55 o
1 1 24 594.76 634.14 23.83 o
-1 2 24 511.66 529.66 29.26 o
-1 1 25 541.92 589.05 16.23 o
0 2 25 524.71 523.43 36.90 o
0 1 26 1867.19 1965.83 275.18 o
0 0 27 564.04 682.03 43.62 o