#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/43/2104391.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_2104391_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_coeditor_code BP5022
_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 19.9423
_exptl_crystal_F_000 408.00
_reflns_d_resolution_high 0.8065
_[local]_cod_data_source_file bp5022cdm1031r32sup2.hkl
_[local]_cod_data_source_block cdm1031r32
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' cdm1031r32 in R32'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 247.29
_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 45019.87 51560.17 1465.28 o
-1 2 0 40989.16 45543.75 1548.37 o
2 2 0 11995.06 12537.62 430.71 o
0 3 0 28564.04 28381.34 577.99 o
-2 4 0 13296.08 13412.41 592.54 o
1 4 0 5235.65 5157.87 122.72 o
-1 5 0 4624.81 4330.75 125.52 o
-1 1 1 36965.02 46321.63 974.59 o
-3 2 1 16040.99 16275.70 460.14 o
0 2 1 25984.83 26752.48 610.18 o
-5 3 1 4809.68 4804.04 118.11 o
-2 3 1 16682.59 16576.62 378.99 o
1 3 1 7139.90 7011.23 173.86 o
-4 4 1 4599.38 4572.53 120.93 o
-1 4 1 6838.69 6631.67 173.12 o
-3 5 1 4555.56 4299.94 157.24 o
0 1 2 28125.00 29777.05 605.48 o
-2 2 2 15354.58 14068.11 908.21 o
1 2 2 11933.21 12078.84 276.65 o
-4 3 2 6826.28 6768.83 207.76 o
-1 3 2 11285.72 10953.79 257.04 o
2 3 2 2806.17 2858.96 80.35 o
-3 4 2 7138.53 7125.82 180.64 o
0 4 2 5580.73 5302.92 135.87 o
-2 5 2 3058.99 3073.47 99.87 o
0 0 3 21848.66 12153.83 529.24 o
1 1 3 34105.06 37326.11 742.11 o
-1 2 3 37865.53 40085.43 1306.46 o
2 2 3 10348.95 10749.94 315.58 o
-3 3 3 6962.43 6721.40 233.70 o
0 3 3 6959.84 7217.95 200.28 o
-5 4 3 3243.81 3197.93 101.89 o
-2 4 3 9105.04 9384.56 234.72 o
1 4 3 3245.34 3166.05 87.85 o
-4 5 3 3832.91 3604.37 87.53 o
-1 5 3 3835.80 3736.79 87.88 o
-1 1 4 61150.84 73799.39 1942.41 o
-3 2 4 21613.59 22730.21 468.86 o
0 2 4 31644.23 34029.62 1152.12 o
-5 3 4 4806.80 4982.27 113.75 o
-2 3 4 21046.45 20877.69 509.20 o
1 3 4 11153.80 11485.17 304.54 o
-4 4 4 8675.10 8925.06 205.92 o
-1 4 4 11417.98 11975.54 282.52 o
-3 5 4 5042.51 4942.86 136.32 o
0 1 5 27062.13 25504.95 744.13 o
-2 2 5 20642.73 20994.36 550.94 o
1 2 5 13233.66 13711.95 339.46 o
-4 3 5 6261.17 6547.22 134.51 o
-1 3 5 13817.77 14405.41 374.18 o
2 3 5 4431.77 4517.83 148.18 o
-3 4 5 5966.39 6067.93 136.75 o
0 4 5 4116.75 4288.74 114.31 o
-2 5 5 4199.34 4023.50 178.15 o
0 0 6 57285.53 57407.29 2574.97 o
1 1 6 18965.93 17801.07 532.08 o
-1 2 6 15900.65 15224.57 455.58 o
2 2 6 6102.57 6228.94 143.84 o
-3 3 6 15443.73 15135.41 635.50 o
0 3 6 15450.81 16247.37 494.35 o
-5 4 6 3085.93 3230.77 190.36 o
-2 4 6 7182.45 7301.62 164.01 o
1 4 6 3085.34 2873.61 79.38 o
-4 5 6 2563.36 2483.40 66.39 o
-1 5 6 2560.35 2461.79 78.73 o
-1 1 7 33603.89 28042.33 3125.70 o
-3 2 7 14008.12 14411.34 479.00 o
0 2 7 22854.71 21641.24 529.75 o
-5 3 7 3824.44 3879.02 116.57 o
-2 3 7 14459.46 14459.33 362.19 o
1 3 7 6011.28 6475.72 160.42 o
-4 4 7 3820.95 3783.15 80.21 o
-1 4 7 5799.35 6046.22 129.04 o
-3 5 7 3621.49 3518.28 103.19 o
0 1 8 32743.90 30250.50 1109.46 o
-2 2 8 18115.56 17630.51 430.21 o
1 2 8 13026.70 13509.07 349.37 o
-4 3 8 6949.35 7297.78 191.09 o
-1 3 8 12549.91 12557.02 258.76 o
2 3 8 2835.84 2871.77 180.62 o
-3 4 8 7204.81 6863.97 255.94 o
0 4 8 5491.70 5840.02 147.31 o
-2 5 8 3034.33 2977.24 96.51 o
0 0 9 8152.51 7674.84 465.89 o
1 1 9 14547.56 14118.02 467.03 o
-1 2 9 16789.76 16570.78 493.67 o
2 2 9 6004.03 6271.57 192.92 o
-3 3 9 3609.38 3738.80 87.08 o
0 3 9 3605.16 3673.81 100.98 o
-2 4 9 5138.45 5551.96 182.64 o
-1 1 10 23971.33 23866.23 1085.50 o
-3 2 10 11203.69 11188.34 359.07 o
0 2 10 14932.71 15233.59 430.19 o
-5 3 10 3049.09 2958.87 213.73 o
-2 3 10 10877.10 10677.69 277.70 o
1 3 10 6502.59 6710.53 231.30 o
-4 4 10 5279.22 5669.50 152.55 o
-1 4 10 6658.18 7280.76 195.37 o
-3 5 10 3210.51 3277.01 115.13 o
0 1 11 25542.26 22329.16 1783.04 o
-2 2 11 18393.38 17425.46 620.15 o
1 2 11 11749.93 11120.46 288.62 o
-4 3 11 5428.66 5826.51 153.96 o
-1 3 11 12106.58 11303.32 399.12 o
-3 4 11 5224.50 5461.65 127.98 o
0 4 11 3584.47 3437.32 118.67 o
0 0 12 27742.13 30748.96 1483.07 o
1 1 12 11647.67 11181.63 542.82 o
-1 2 12 10141.77 10203.82 256.51 o
2 2 12 3697.78 3531.59 157.85 o
-3 3 12 8952.92 9268.47 272.64 o
0 3 12 8960.41 8734.40 233.23 o
-2 4 12 4341.00 4158.98 316.79 o
-1 1 13 7373.84 5230.54 784.54 o
-3 2 13 3953.35 3945.36 142.27 o
0 2 13 5862.30 6283.80 144.68 o
-2 3 13 4173.61 3349.07 328.63 o
1 3 13 1940.62 1920.25 59.33 o
-4 4 13 1242.01 1338.51 101.81 o
-1 4 13 1834.10 1873.41 132.14 o
0 1 14 14016.65 6487.07 2166.28 o
-2 2 14 8718.28 9111.84 598.54 o
1 2 14 6683.30 6896.76 597.13 o
-4 3 14 3877.21 3962.05 124.35 o
-1 3 14 6434.38 7341.62 366.58 o
-3 4 14 4029.30 3917.78 241.07 o
0 0 15 11645.58 12688.96 475.80 o
1 1 15 12401.89 10125.39 980.64 o
-1 2 15 13353.05 13087.05 1046.26 o
2 2 15 4949.91 4880.81 148.65 o
-3 3 15 3950.23 3888.73 234.92 o
0 3 15 3945.38 3776.09 131.73 o
-2 4 15 4501.84 3767.29 394.51 o
-1 1 16 9158.59 2518.74 2701.27 o
-3 2 16 4843.19 4328.43 315.82 o
0 2 16 6247.51 5664.92 498.69 o
-2 3 16 4703.90 4669.39 302.09 o
1 3 16 2945.95 2876.57 219.69 o
-1 4 16 3013.65 3149.81 229.91 o
0 1 17 4850.29 3270.67 603.05 o
-2 2 17 4000.85 4601.29 181.12 o
1 2 17 2699.61 2725.55 145.30 o
-1 3 17 2863.93 2766.65 69.97 o
0 0 18 10509.84 12006.20 508.79 o
1 1 18 5175.33 4398.02 383.95 o
-1 2 18 4600.52 3933.82 375.77 o
-3 3 18 3942.74 3994.38 281.36 o
0 3 18 3947.29 3953.25 205.79 o
-1 1 19 5287.99 5495.76 161.93 o
-3 2 19 2780.38 2722.57 155.30 o
0 2 19 3991.96 3650.49 197.60 o
-2 3 19 2864.52 2595.96 312.71 o
0 1 20 3935.26 4440.48 115.17 o
-2 2 20 2675.38 2412.10 210.97 o
1 2 20 2206.44 1659.15 359.45 o
-1 3 20 2103.34 1679.61 281.00 o
0 0 21 2624.83 3226.13 167.15 o
1 1 21 3006.46 2667.61 390.99 o
-1 2 21 3340.59 3148.85 345.12 o
-1 1 22 3964.76 4596.71 180.79 o
0 2 22 2771.42 2119.72 575.67 o
0 1 23 1880.80 2037.30 77.34 o
0 0 24 1918.49 1915.87 95.39 o