#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/43/2104392.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_2104392_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 4.4387
_cell_length_b 4.4387
_cell_length_c 19.8196
_exptl_crystal_F_000 276.00
_reflns_d_resolution_high 0.8057
_[local]_cod_data_source_file bp5022cdmrbbf3hex1sup3.hkl
_[local]_cod_data_source_block cdmrbbf3hex1
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' cdmrbbf3hex1 in R32'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 131.28
_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 13639.98 13438.99 572.06 o
-1 2 0 12363.61 14634.62 347.01 o
2 2 0 3806.10 3639.53 59.68 o
0 3 0 11487.23 11647.83 228.01 o
-2 4 0 4260.12 4068.71 132.32 o
1 4 0 1950.07 2060.39 56.20 o
-1 5 0 1712.51 1747.04 32.36 o
-1 1 1 5725.22 5628.88 126.62 o
-3 2 1 3063.12 3036.26 60.01 o
0 2 1 5064.12 5147.59 146.80 o
-5 3 1 1396.88 1456.49 57.18 o
-2 3 1 3280.47 3344.10 114.43 o
1 3 1 1394.46 1349.48 34.96 o
-4 4 1 850.76 887.73 48.20 o
-1 4 1 1290.73 1410.74 36.03 o
-3 5 1 1295.61 1335.51 67.45 o
0 1 2 2784.43 2486.79 44.70 o
-2 2 2 1135.25 1103.35 49.24 o
1 2 2 1343.18 1353.00 66.89 o
-4 3 2 1143.09 1231.02 48.10 o
-1 3 2 1123.40 1233.40 36.77 o
2 3 2 365.93 311.01 34.90 o
-3 4 2 1251.11 1368.69 62.65 o
0 4 2 1156.79 1303.09 39.51 o
-2 5 2 466.98 478.67 40.41 o
0 0 3 650.65 548.63 136.69 o
1 1 3 9473.13 9665.53 285.99 o
-1 2 3 10679.07 10852.37 178.62 o
2 2 3 2897.42 2850.25 61.03 o
-3 3 3 586.19 635.61 37.32 o
0 3 3 585.22 569.91 34.81 o
-5 4 3 994.29 1050.29 37.78 o
-2 4 3 2456.97 2711.08 104.69 o
1 4 3 995.76 911.20 38.67 o
-4 5 3 1226.86 1210.96 31.22 o
-1 5 3 1229.03 1291.09 61.68 o
-3 2 4 6243.85 6519.46 206.64 o
0 2 4 8704.47 8765.81 231.22 o
-5 3 4 1543.20 1565.31 50.51 o
-2 3 4 6047.99 6431.39 177.60 o
1 3 4 3766.93 3900.89 142.37 o
-4 4 4 3207.60 3376.30 54.43 o
-1 4 4 3859.44 4031.00 102.78 o
-3 5 4 1638.93 1577.54 54.43 o
0 1 5 3253.01 2793.85 52.23 o
-2 2 5 3513.74 3796.51 96.21 o
1 2 5 2298.39 2369.60 82.05 o
-4 3 5 1187.78 1226.20 33.39 o
-1 3 5 2501.35 2414.26 58.14 o
2 3 5 1310.73 1175.90 63.50 o
-3 4 5 1083.21 1333.77 108.82 o
0 4 5 748.35 706.91 40.40 o
-2 5 5 1215.65 1353.31 120.69 o
0 0 6 17234.19 11290.63 1569.24 o
1 1 6 3264.02 3099.88 53.74 o
-1 2 6 2252.87 2396.73 40.79 o
2 2 6 1135.77 1153.22 39.72 o
-3 3 6 4583.71 4994.98 151.12 o
0 3 6 4588.90 4581.71 148.24 o
-5 4 6 827.84 798.65 37.67 o
-2 4 6 1528.98 1494.73 37.40 o
1 4 6 827.99 775.75 41.07 o
-4 5 6 615.77 593.08 44.47 o
-1 5 6 614.65 572.89 59.71 o
-1 1 7 7760.59 7035.82 114.20 o
-3 2 7 3416.40 3721.26 131.01 o
0 2 7 5776.02 5632.74 151.18 o
-5 3 7 1206.55 1261.25 81.72 o
-2 3 7 3579.16 3702.36 70.76 o
1 3 7 1401.40 1440.86 83.42 o
-4 4 7 826.74 797.44 37.55 o
-1 4 7 1324.02 1452.66 70.21 o
-3 5 7 1120.37 979.26 44.76 o
0 1 8 7795.17 7499.52 169.12 o
-2 2 8 3639.46 3810.99 47.01 o
1 2 8 2945.53 2761.32 79.07 o
-4 3 8 1924.11 1935.14 76.46 o
-1 3 8 2771.54 3029.78 75.19 o
2 3 8 661.66 668.59 45.47 o
-3 4 8 2019.56 2103.71 53.93 o
0 4 8 1705.78 1637.19 23.86 o
-2 5 8 747.08 723.62 50.18 o
0 0 9 160.58 255.68 69.89 o
1 1 9 2488.12 2645.10 51.18 o
-1 2 9 3269.56 2802.39 134.28 o
2 2 9 1429.72 1428.43 70.95 o
-3 3 9 105.35 102.05 40.36 o
0 3 9 104.55 86.77 34.81 o
-2 4 9 1096.23 1159.11 44.43 o
-1 1 10 6103.69 6077.54 174.85 o
-3 2 10 3041.66 2961.09 124.09 o
0 2 10 3578.72 3612.69 79.76 o
-5 3 10 1001.40 1202.83 131.28 o
-2 3 10 2916.88 2966.46 88.32 o
1 3 10 2205.90 2253.61 136.06 o
-4 4 10 2004.89 2109.63 50.75 o
-1 4 10 2265.90 2308.92 85.46 o
-3 5 10 1073.96 1053.24 57.90 o
0 1 11 7280.26 7090.20 171.28 o
-2 2 11 5879.95 5510.19 137.01 o
1 2 11 3742.53 3297.16 60.86 o
-4 3 11 1725.39 1792.16 63.73 o
-1 3 11 3881.88 3693.77 116.51 o
-3 4 11 1643.55 1715.07 35.70 o
0 4 11 1104.27 1162.54 89.72 o
0 0 12 8011.84 9267.04 157.80 o
1 1 12 2100.42 1773.67 64.25 o
-1 2 12 1533.52 1565.40 67.62 o
2 2 12 697.88 714.69 68.84 o
-3 3 12 2814.18 2783.45 62.41 o
0 3 12 2820.24 2893.06 91.78 o
-2 4 12 965.77 927.57 35.25 o
-1 1 13 290.94 289.79 37.50 o
-3 2 13 292.53 264.37 34.92 o
0 2 13 438.77 440.16 35.16 o
-2 3 13 384.52 353.36 37.67 o
1 3 13 163.80 138.60 37.58 o
-4 4 13 74.29 50.07 43.93 o
-1 4 13 118.99 78.84 34.92 o
0 1 14 4197.90 4034.55 154.38 o
-2 2 14 2415.57 2311.17 88.77 o
1 2 14 2093.69 1825.61 91.68 o
-4 3 14 1480.42 1550.69 57.73 o
-1 3 14 1987.32 1900.41 57.68 o
-3 4 14 1547.24 1440.88 29.04 o
0 0 15 2337.36 2531.09 184.87 o
1 1 15 4785.10 4922.17 174.65 o
-1 2 15 5180.63 4520.16 99.72 o
2 2 15 2200.40 1959.46 74.36 o
-3 3 15 986.91 1133.16 80.95 o
0 3 15 983.21 900.76 47.69 o
-2 4 15 1994.24 1922.48 65.08 o
-1 1 16 1942.61 1838.78 74.13 o
-3 2 16 1201.99 1257.71 94.51 o
0 2 16 1327.05 1333.91 84.08 o
-2 3 16 1137.48 1353.84 112.24 o
1 3 16 935.37 827.31 44.25 o
-1 4 16 966.83 771.39 54.70 o
0 1 17 448.69 495.80 37.65 o
-2 2 17 574.10 569.78 57.49 o
1 2 17 361.58 351.52 35.25 o
-1 3 17 440.35 363.98 37.55 o
0 0 18 4473.03 6334.24 399.88 o
1 1 18 1567.54 1549.28 87.53 o
-1 2 18 1296.96 1320.58 91.67 o
-3 3 18 1831.33 1349.37 315.31 o
0 3 18 1836.38 1690.54 89.90 o
-1 1 19 1242.43 1385.85 63.52 o
-3 2 19 771.84 699.52 45.03 o
0 2 19 1089.75 1231.09 107.66 o
-2 3 19 816.52 761.38 217.41 o
0 1 20 940.94 1073.07 36.58 o
-2 2 20 597.99 615.33 43.75 o
1 2 20 616.49 598.35 65.26 o
-1 3 20 560.21 461.68 74.30 o
0 0 21 344.37 380.14 63.63 o
1 1 21 1076.32 1392.88 102.25 o
-1 2 21 1257.49 1304.97 50.83 o
-1 1 22 1737.08 1976.62 67.81 o
0 2 22 1189.62 1152.19 106.41 o
0 1 23 230.45 284.55 39.10 o
0 0 24 603.33 687.41 98.32 o