#------------------------------------------------------------------------------
#$Date: 2016-04-06 17:05:18 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181904 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/04/2240439.hkl $
#------------------------------------------------------------------------------
#
# 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_2240439
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   4.8158
_cell_length_b                   4.8158
_cell_length_c                   16.0488
_exptl_crystal_F_000             303.00
_reflns_d_resolution_high        0.6627
_cod_data_source_file            br2247Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '    100680-ICSD in space group R -3 H'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            128.96
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, -z'
'y, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'-x+y, -x, z'
'-y, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+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 2 0 3087.15 2904.63 16.35 o
0 3 0 7461.10 7529.09 42.55 o
-2 4 0 2121.72 2137.69 16.45 o
-4 5 0 1391.73 1350.26 15.00 o
-1 5 0 2205.50 2143.88 19.22 o
-3 6 0 842.35 846.78 7.14 o
0 6 0 391.60 415.83 8.05 o
-5 7 0 930.52 998.15 21.53 o
-1 1 1 31.30 44.65 0.68 o
-3 2 1 1163.95 1249.49 8.07 o
0 2 1 993.08 986.34 6.06 o
-5 3 1 209.95 182.45 3.56 o
-2 3 1 1238.88 1354.20 14.12 o
1 3 1 56.57 54.68 0.87 o
-7 4 1 128.48 139.01 3.38 o
-4 4 1 46.20 50.54 1.37 o
-1 4 1 55.76 60.56 1.43 o
2 4 1 26.21 26.97 1.47 o
-6 5 1 110.54 113.80 3.17 o
-3 5 1 748.49 701.17 5.90 o
0 5 1 212.44 215.87 3.22 o
-5 6 1 118.82 131.83 2.40 o
-2 6 1 103.43 111.30 2.38 o
-4 7 1 43.21 54.45 4.03 o
0 1 2 746.30 801.97 4.44 o
-2 2 2 5884.48 6306.51 38.13 o
1 2 2 4272.31 4325.97 24.23 o
-4 3 2 246.76 233.33 3.97 o
-1 3 2 2617.87 2785.50 17.09 o
2 3 2 1407.09 1440.34 14.65 o
-6 4 2 810.70 792.64 9.11 o
-3 4 2 969.80 976.49 6.82 o
0 4 2 4.40 12.11 0.69 o
3 4 2 44.46 37.39 1.70 o
-5 5 2 582.07 574.21 8.24 o
-2 5 2 1005.22 1025.15 8.46 o
1 5 2 739.12 738.71 13.16 o
-4 6 2 546.46 541.72 7.74 o
-1 6 2 689.37 668.69 11.59 o
-3 7 2 171.66 171.58 5.73 o
0 0 3 26.21 39.83 0.85 o
1 1 3 3002.13 3288.57 28.42 o
-1 2 3 4526.05 4883.66 29.55 o
2 2 3 167.64 145.77 1.99 o
-3 3 3 62.38 71.94 1.31 o
0 3 3 40.21 44.07 0.86 o
3 3 3 36.81 34.70 2.28 o
-5 4 3 3.44 7.82 0.88 o
-2 4 3 64.58 59.91 1.30 o
1 4 3 68.77 65.41 1.34 o
-7 5 3 46.79 52.32 3.44 o
-4 5 3 2.45 5.80 0.70 o
-1 5 3 47.59 48.19 1.46 o
-6 6 3 241.61 250.38 5.19 o
-3 6 3 9.44 14.96 1.19 o
0 6 3 62.59 62.64 7.86 o
-5 7 3 35.95 41.59 2.78 o
-1 1 4 16631.64 16731.57 91.67 o
-3 2 4 3087.39 3134.51 25.08 o
0 2 4 2542.34 2539.34 27.91 o
-5 3 4 1359.62 1262.67 11.99 o
-2 3 4 2578.49 2651.89 16.02 o
1 3 4 3258.93 3298.58 18.64 o
-7 4 4 806.27 849.40 13.08 o
-4 4 4 4940.35 5109.75 47.45 o
-1 4 4 5521.66 5624.92 35.33 o
2 4 4 851.37 841.84 9.02 o
-6 5 4 416.18 433.33 5.50 o
-3 5 4 708.39 673.94 7.23 o
0 5 4 871.71 867.80 11.29 o
-5 6 4 528.49 552.13 6.11 o
-2 6 4 669.17 666.55 8.06 o
-4 7 4 1380.49 1450.53 14.29 o
0 1 5 726.39 681.79 5.14 o
-2 2 5 179.45 175.70 1.24 o
1 2 5 1316.05 1334.57 9.80 o
-4 3 5 141.18 133.03 3.75 o
-1 3 5 530.91 563.11 4.95 o
2 3 5 392.94 352.77 3.26 o
-6 4 5 278.63 277.04 4.05 o
-3 4 5 272.11 246.63 2.32 o
0 4 5 101.72 102.43 2.38 o
3 4 5 59.91 66.78 3.09 o
-5 5 5 20.07 24.91 1.44 o
-2 5 5 234.34 212.97 3.76 o
1 5 5 245.28 253.15 11.03 o
-4 6 5 129.55 128.57 2.18 o
-1 6 5 65.61 77.18 3.09 o
-3 7 5 19.45 21.73 1.41 o
0 0 6 1874.03 2145.82 18.73 o
1 1 6 6712.42 6736.05 43.18 o
-1 2 6 4678.43 4584.44 27.98 o
2 2 6 1349.45 1352.14 9.21 o
-3 3 6 232.20 249.07 1.73 o
0 3 6 301.61 301.67 3.61 o
3 3 6 499.98 493.56 7.65 o
-5 4 6 336.25 326.82 3.76 o
-2 4 6 1555.26 1561.58 11.61 o
1 4 6 646.24 639.76 5.78 o
-4 5 6 692.17 676.46 6.02 o
-1 5 6 279.45 287.65 5.11 o
-6 6 6 376.90 380.70 5.18 o
-3 6 6 561.59 572.20 5.64 o
0 6 6 554.00 543.50 11.24 o
-1 1 7 16.65 29.56 0.59 o
-3 2 7 499.88 525.29 3.86 o
0 2 7 77.55 78.68 1.10 o
-5 3 7 153.87 150.12 3.13 o
-2 3 7 1144.05 1144.64 6.63 o
1 3 7 107.01 104.81 1.80 o
-4 4 7 32.23 30.70 0.96 o
-1 4 7 51.35 52.88 2.02 o
2 4 7 97.65 93.37 2.29 o
-6 5 7 62.17 66.45 5.28 o
-3 5 7 249.52 223.74 2.76 o
0 5 7 36.27 35.92 1.67 o
-5 6 7 243.04 249.83 5.48 o
-2 6 7 261.88 268.98 4.40 o
0 1 8 8565.46 8663.21 66.01 o
-2 2 8 2364.65 2410.95 13.95 o
1 2 8 1394.12 1389.66 9.07 o
-4 3 8 4041.06 3968.14 25.96 o
-1 3 8 2863.83 2891.91 26.35 o
2 3 8 935.59 884.42 6.56 o
-6 4 8 377.86 364.90 4.91 o
-3 4 8 2195.19 2156.97 12.29 o
0 4 8 3686.23 3640.31 26.43 o
-5 5 8 914.91 916.36 9.44 o
-2 5 8 968.68 939.25 20.17 o
1 5 8 289.40 280.54 6.23 o
-4 6 8 632.91 623.18 18.48 o
-1 6 8 435.04 440.83 8.36 o
0 0 9 1340.09 1257.02 10.92 o
1 1 9 1378.49 1386.86 8.93 o
-1 2 9 1106.47 1073.51 6.62 o
2 2 9 31.52 34.65 1.33 o
-3 3 9 82.35 79.42 1.02 o
0 3 9 361.14 335.95 3.92 o
3 3 9 20.48 27.13 1.21 o
-5 4 9 139.56 138.54 2.03 o
-2 4 9 112.54 107.44 3.09 o
1 4 9 8.77 13.92 0.87 o
-4 5 9 107.84 97.34 3.06 o
-1 5 9 28.86 34.26 3.47 o
-3 6 9 52.28 52.52 1.50 o
-1 1 10 742.23 666.72 4.18 o
-3 2 10 1630.02 1604.29 12.70 o
0 2 10 3022.24 2953.66 20.63 o
-5 3 10 614.39 605.61 7.78 o
-2 3 10 1432.77 1363.75 11.32 o
1 3 10 468.46 450.60 4.35 o
-4 4 10 25.27 27.64 1.21 o
-1 4 10 139.21 136.38 2.29 o
2 4 10 310.36 303.81 3.68 o
-6 5 10 550.89 571.62 8.24 o
-3 5 10 1313.21 1244.78 55.31 o
0 5 10 533.03 515.03 7.88 o
-5 6 10 343.42 336.91 6.84 o
-2 6 10 357.23 340.94 8.87 o
0 1 11 71.08 76.01 1.39 o
-2 2 11 283.81 259.45 2.22 o
1 2 11 244.39 242.24 5.12 o
-4 3 11 38.16 36.94 0.86 o
-1 3 11 245.64 238.24 2.38 o
2 3 11 430.20 418.95 4.97 o
-6 4 11 34.64 37.90 1.19 o
-3 4 11 48.44 46.41 1.31 o
0 4 11 40.03 39.09 1.24 o
-5 5 11 93.13 98.56 4.85 o
-2 5 11 115.76 107.91 2.50 o
1 5 11 42.84 42.73 2.80 o
-4 6 11 9.46 10.86 1.59 o
-1 6 11 64.13 65.60 3.16 o
0 0 12 10099.01 9996.73 83.64 o
1 1 12 940.26 954.69 6.38 o
-1 2 12 1997.09 1992.90 11.15 o
2 2 12 1198.18 1168.64 11.30 o
-3 3 12 2820.85 2728.87 19.14 o
0 3 12 2535.29 2479.49 23.37 o
3 3 12 534.10 536.47 6.04 o
-5 4 12 1040.13 1012.41 10.30 o
-2 4 12 961.42 944.59 8.17 o
1 4 12 801.83 780.59 7.06 o
-4 5 12 705.96 678.56 11.88 o
-1 5 12 1240.04 1211.56 14.79 o
-3 6 12 444.30 430.22 17.76 o
-1 1 13 149.73 152.33 1.60 o
-3 2 13 305.80 298.97 3.41 o
0 2 13 165.85 162.97 1.80 o
-5 3 13 66.93 66.54 1.54 o
-2 3 13 208.56 205.13 2.54 o
1 3 13 60.64 59.23 1.43 o
-4 4 13 291.86 280.55 3.95 o
-1 4 13 223.22 220.49 4.46 o
2 4 13 14.76 18.79 2.11 o
-3 5 13 261.13 257.42 5.58 o
0 5 13 157.57 159.81 4.42 o
-2 6 13 30.59 29.82 2.53 o
0 1 14 616.77 588.62 5.22 o
-2 2 14 1166.81 1141.22 8.16 o
1 2 14 1574.39 1520.21 11.22 o
-4 3 14 151.12 142.61 2.14 o
-1 3 14 714.85 658.75 6.65 o
2 3 14 357.21 359.71 3.57 o
-3 4 14 513.56 495.53 4.86 o
0 4 14 36.70 40.37 1.33 o
-2 5 14 464.10 474.86 8.56 o
0 0 15 328.39 302.21 5.21 o
1 1 15 194.57 191.57 2.61 o
-1 2 15 430.71 418.06 4.00 o
2 2 15 41.62 45.16 1.29 o
-3 3 15 7.73 8.68 2.29 o
0 3 15 74.72 69.86 1.52 o
-5 4 15 11.57 10.92 0.91 o
-2 4 15 10.87 12.83 0.95 o
1 4 15 23.29 26.31 1.30 o
-4 5 15 3.49 6.01 1.22 o
-1 5 15 5.91 5.62 3.51 o
-1 1 16 2163.55 2206.52 39.73 o
-3 2 16 765.07 741.42 6.48 o
0 2 16 652.30 649.68 8.11 o
-5 3 16 615.28 616.54 5.82 o
-2 3 16 1047.45 1045.17 8.83 o
1 3 16 1046.15 1036.33 7.67 o
-4 4 16 1370.62 1371.07 10.70 o
-1 4 16 1477.93 1448.22 15.14 o
-3 5 16 226.60 239.32 10.70 o
0 1 17 242.34 246.94 3.20 o
-2 2 17 0.59 4.85 0.66 o
1 2 17 199.10 196.91 2.54 o
-4 3 17 227.86 234.03 3.74 o
-1 3 17 50.92 56.77 1.59 o
2 3 17 63.10 66.62 5.18 o
-3 4 17 190.40 191.16 3.68 o
0 4 17 246.63 247.66 3.40 o
-2 5 17 81.51 82.88 2.93 o
0 0 18 33.61 33.96 3.42 o
1 1 18 1238.46 1224.53 13.09 o
-1 2 18 586.90 573.92 5.58 o
2 2 18 317.97 325.74 4.59 o
-3 3 18 135.57 145.95 2.28 o
0 3 18 200.18 205.64 3.32 o
-2 4 18 445.39 470.63 5.81 o
-1 1 19 5.27 8.54 1.04 o
-3 2 19 48.54 50.41 1.95 o
0 2 19 0.16 2.92 1.08 o
-2 3 19 143.09 151.45 3.04 o
-1 4 19 41.95 43.71 1.48 o
0 1 20 973.31 1028.71 12.24 o
-2 2 20 599.96 602.37 10.02 o
1 2 20 298.83 298.66 4.33 o
-1 3 20 704.88 721.88 9.07 o
0 0 21 488.43 526.72 13.34 o
1 1 21 123.97 126.20 2.72 o
-1 2 21 38.46 41.32 1.62 o
-1 1 22 198.80 227.75 4.12 o
0 2 22 494.72 505.89 6.12 o
0 1 23 13.18 11.86 3.03 o