#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/80/2228054.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_2228054_Fobs
loop_
_publ_author_name
'Li, Fei Fei'
'Zhang, Hui Ju'
'Zhang, Li Na'
_publ_section_title
;
 Redetermination of Fe~2~[BP~3~O~12~]
;
_journal_coeditor_code           WM2377
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i63
_journal_volume                  66
_journal_year                    2010
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   8.0347
_cell_length_b                   8.0347
_cell_length_c                   7.4163
_exptl_crystal_F_000             396.00
_reflns_d_resolution_high        0.7715
_[local]_cod_data_source_file    wm2377Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' a in P6(3)/m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            116.85
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
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
0 1 0 2073.57 2028.33 16.00 o
-1 2 0 4047.49 3927.39 28.80 o
0 2 0 1827.16 1749.54 16.34 o
-2 3 0 3038.68 2982.14 26.73 o
-1 3 0 894.55 1026.84 13.69 o
0 3 0 7382.79 6651.68 47.76 o
-3 4 0 3769.46 3718.64 36.73 o
-2 4 0 1080.54 962.28 14.86 o
-1 4 0 374.24 351.60 11.72 o
0 4 0 2600.66 2661.43 31.38 o
-4 5 0 12159.40 12157.92 84.62 o
-3 5 0 591.37 595.35 14.63 o
-2 5 0 3232.97 3156.74 32.15 o
-1 5 0 441.89 445.53 15.75 o
0 5 0 886.28 909.19 20.27 o
-5 6 0 1433.06 1364.17 26.22 o
-4 6 0 6.10 7.13 5.74 o
-3 6 0 10395.84 10065.00 98.30 o
-2 6 0 247.52 230.11 12.39 o
-1 6 0 24.30 25.92 5.57 o
0 6 0 4090.28 4207.16 65.44 o
-6 7 0 1204.69 1332.87 33.74 o
-5 7 0 3956.19 4056.15 74.18 o
-4 7 0 533.35 512.48 18.32 o
-3 7 0 1089.51 1128.04 26.06 o
-2 7 0 531.11 522.87 17.83 o
-1 7 0 66.12 49.80 8.20 o
0 7 0 186.02 184.98 15.36 o
-7 8 0 1079.93 1124.04 42.82 o
-6 8 0 108.74 68.98 9.86 o
-5 8 0 148.20 138.24 10.09 o
-4 8 0 1068.56 1084.20 35.58 o
-3 8 0 448.19 475.04 20.16 o
-2 8 0 1496.30 1485.79 46.60 o
-1 8 0 770.63 840.88 34.14 o
0 8 0 707.27 753.35 41.61 o
-8 9 0 697.18 659.90 36.90 o
-7 9 0 81.04 101.74 16.24 o
-6 9 0 1084.01 1101.90 59.53 o
-5 9 0 393.15 380.65 22.53 o
-4 9 0 327.09 320.41 18.99 o
-3 9 0 2628.00 2717.33 96.21 o
-2 9 0 852.58 931.83 47.32 o
-1 9 0 27.44 35.16 14.36 o
0 9 0 379.01 428.38 36.02 o
-7 10 0 854.44 850.27 70.32 o
-6 10 0 1028.85 1047.59 83.47 o
-5 10 0 281.51 289.56 26.20 o
-4 10 0 141.42 95.28 14.20 o
-3 10 0 1102.96 1101.56 89.25 o
0 1 1 282.20 282.61 3.22 o
-1 2 1 7552.03 7302.39 32.25 o
0 2 1 2232.21 2177.80 12.32 o
-2 3 1 896.26 886.62 9.73 o
-1 3 1 363.93 341.05 6.39 o
0 3 1 3386.77 3694.48 21.42 o
-3 4 1 146.80 136.34 5.99 o
-2 4 1 28.04 62.72 5.27 o
-1 4 1 5.25 17.89 3.34 o
0 4 1 67.43 69.21 4.53 o
-4 5 1 475.04 489.93 9.88 o
-3 5 1 390.99 385.90 8.86 o
-2 5 1 2868.17 2945.36 23.03 o
-1 5 1 771.35 786.20 11.38 o
0 5 1 876.59 891.15 14.52 o
-5 6 1 1276.49 1249.68 19.85 o
-4 6 1 233.14 226.05 7.44 o
-3 6 1 42.21 45.56 5.96 o
-2 6 1 22.82 20.96 4.47 o
-1 6 1 399.37 371.06 10.18 o
0 6 1 4.81 10.81 3.23 o
-6 7 1 0.41 12.59 4.24 o
-5 7 1 62.09 27.11 4.04 o
-4 7 1 61.71 52.10 6.53 o
-3 7 1 277.29 264.84 8.78 o
-2 7 1 1855.13 1824.50 27.47 o
-1 7 1 102.86 95.15 5.98 o
0 7 1 385.15 379.32 13.50 o
-7 8 1 95.65 60.83 7.13 o
-6 8 1 162.48 137.66 8.48 o
-5 8 1 1507.71 1567.94 35.47 o
-4 8 1 351.34 340.47 11.63 o
-3 8 1 318.05 291.42 13.06 o
-2 8 1 697.28 742.14 19.02 o
-1 8 1 21.82 24.73 4.33 o
0 8 1 598.96 577.11 23.69 o
-8 9 1 616.35 605.58 21.98 o
-7 9 1 24.12 30.09 6.20 o
-6 9 1 0.56 13.83 5.38 o
-5 9 1 313.86 280.00 13.67 o
-4 9 1 13.04 27.75 5.65 o
-3 9 1 0.50 20.56 5.38 o
-2 9 1 3.66 24.83 5.56 o
-1 9 1 64.30 40.78 5.93 o
-7 10 1 27.36 29.99 5.85 o
-6 10 1 228.92 209.75 15.14 o
-5 10 1 288.54 258.85 17.89 o
-4 10 1 26.33 18.26 5.51 o
-3 10 1 253.57 243.73 18.02 o
0 0 2 1752.78 1830.04 22.05 o
0 1 2 3429.16 3485.91 17.42 o
-1 2 2 6516.84 6194.86 27.84 o
0 2 2 3468.53 3583.18 20.00 o
-2 3 2 342.75 343.55 6.40 o
-1 3 2 33.58 10.50 2.36 o
0 3 2 573.92 578.87 7.15 o
-3 4 2 319.82 298.83 7.96 o
-2 4 2 7092.84 6965.53 41.02 o
-1 4 2 3614.03 3681.92 23.91 o
0 4 2 38.06 27.14 3.20 o
-4 5 2 3014.26 2983.53 23.06 o
-3 5 2 2755.27 2826.75 21.12 o
-2 5 2 25.12 29.13 5.17 o
-1 5 2 4469.27 4555.50 28.07 o
0 5 2 265.93 278.35 7.37 o
-5 6 2 282.41 276.86 8.84 o
-4 6 2 4439.73 4511.84 49.55 o
-3 6 2 53.17 47.37 4.83 o
-2 6 2 137.48 144.02 6.66 o
-1 6 2 4580.24 4648.53 51.89 o
0 6 2 227.99 238.20 9.65 o
-6 7 2 314.90 302.24 11.71 o
-5 7 2 587.74 620.39 14.32 o
-4 7 2 890.35 882.63 18.52 o
-3 7 2 106.83 93.81 7.21 o
-2 7 2 2087.86 2124.35 37.21 o
-1 7 2 497.13 486.61 15.89 o
0 7 2 22.36 34.66 6.22 o
-7 8 2 417.59 369.61 15.93 o
-6 8 2 1260.07 1272.68 27.41 o
-5 8 2 12.01 23.83 4.94 o
-4 8 2 727.06 728.39 21.16 o
-3 8 2 292.05 291.97 12.49 o
-2 8 2 55.44 43.93 5.72 o
-1 8 2 1868.87 1891.73 68.04 o
0 8 2 146.85 123.70 11.93 o
-8 9 2 16.45 25.48 5.58 o
-7 9 2 2028.67 2071.61 59.32 o
-6 9 2 668.94 645.18 25.32 o
-5 9 2 562.64 554.11 24.21 o
-4 9 2 1481.21 1582.45 57.19 o
-3 9 2 1089.10 1149.11 37.30 o
-2 9 2 175.07 174.64 12.95 o
-1 9 2 1391.35 1452.31 81.09 o
-6 10 2 37.25 27.10 6.05 o
-5 10 2 980.89 950.93 55.99 o
-4 10 2 226.58 206.16 15.47 o
0 1 3 229.17 135.04 3.06 o
-1 2 3 1468.99 1460.07 11.64 o
0 2 3 4453.91 4597.81 26.85 o
-2 3 3 4206.37 4349.17 25.91 o
-1 3 3 2312.30 2299.43 16.08 o
0 3 3 16.03 15.19 3.03 o
-3 4 3 2592.67 2546.93 19.55 o
-2 4 3 776.48 789.12 12.65 o
-1 4 3 8792.73 8959.61 48.30 o
0 4 3 2482.50 2445.18 21.51 o
-4 5 3 423.44 438.73 9.74 o
-3 5 3 23.39 25.58 3.48 o
-2 5 3 168.97 158.85 5.70 o
-1 5 3 1934.87 1960.75 18.33 o
0 5 3 24.96 30.06 4.52 o
-5 6 3 97.48 78.61 6.69 o
-4 6 3 9.28 13.68 4.09 o
-3 6 3 25.19 18.39 3.70 o
-2 6 3 1612.99 1673.37 24.41 o
-1 6 3 2838.42 2861.08 43.87 o
0 6 3 17.84 19.50 4.25 o
-6 7 3 2933.76 2997.67 55.72 o
-5 7 3 104.67 91.50 6.34 o
-4 7 3 1596.19 1700.65 33.12 o
-3 7 3 4864.77 4994.92 78.32 o
-2 7 3 274.55 274.91 13.30 o
-1 7 3 1085.12 1142.05 34.00 o
0 7 3 2907.53 2966.21 68.88 o
-7 8 3 157.56 130.84 13.83 o
-6 8 3 827.80 798.31 24.04 o
-5 8 3 2.92 15.39 3.97 o
-4 8 3 6.60 23.58 5.15 o
-3 8 3 356.81 378.35 14.16 o
-2 8 3 2.72 8.76 4.82 o
-1 8 3 133.63 93.12 8.63 o
0 8 3 418.04 402.39 17.46 o
-8 9 3 18.70 22.66 6.18 o
-7 9 3 660.13 613.96 32.79 o
-6 9 3 119.47 105.28 9.53 o
-5 9 3 1135.06 1098.58 35.65 o
-4 9 3 549.98 527.10 20.54 o
-3 9 3 3.84 27.44 5.57 o
-2 9 3 82.40 65.68 10.17 o
-1 9 3 303.98 293.25 21.03 o
0 1 4 1.23 5.08 1.90 o
-1 2 4 99.53 111.18 3.95 o
0 2 4 26.54 34.48 2.35 o
-2 3 4 483.19 454.93 6.05 o
-1 3 4 408.48 454.17 8.31 o
0 3 4 2653.30 2787.97 17.58 o
-3 4 4 373.31 352.59 9.94 o
-2 4 4 15.42 13.70 2.95 o
-1 4 4 271.98 281.21 7.84 o
0 4 4 673.28 638.91 11.69 o
-4 5 4 193.13 198.07 7.77 o
-3 5 4 195.62 204.00 8.00 o
-2 5 4 693.08 662.63 13.71 o
-1 5 4 0.85 23.58 3.58 o
0 5 4 183.07 164.46 7.50 o
-5 6 4 134.86 133.93 8.26 o
-4 6 4 978.75 964.93 22.07 o
-3 6 4 2142.38 2240.01 34.97 o
-2 6 4 1024.75 1012.29 22.18 o
-1 6 4 1134.78 1134.83 30.29 o
0 6 4 1141.10 1179.54 31.34 o
-6 7 4 57.53 56.95 5.74 o
-5 7 4 501.22 492.46 14.62 o
-4 7 4 2.98 14.17 3.67 o
-3 7 4 221.72 221.14 10.67 o
-2 7 4 32.27 25.60 5.26 o
-1 7 4 4.76 15.95 4.75 o
0 7 4 480.43 457.32 22.03 o
-7 8 4 370.40 348.03 16.45 o
-6 8 4 136.73 107.18 10.43 o
-5 8 4 442.86 400.64 17.91 o
-4 8 4 276.68 235.52 12.83 o
-3 8 4 32.64 36.45 7.35 o
-2 8 4 197.35 200.68 12.64 o
-1 8 4 1.26 17.55 5.64 o
0 8 4 46.78 28.79 5.51 o
-7 9 4 537.02 513.09 34.99 o
-6 9 4 164.14 136.61 14.74 o
-5 9 4 7.76 19.83 4.20 o
-4 9 4 263.52 219.01 17.87 o
-3 9 4 74.53 57.77 9.81 o
-2 9 4 35.63 37.95 8.81 o
0 1 5 2002.30 2099.35 19.09 o
-1 2 5 2652.81 2808.46 20.42 o
0 2 5 4338.33 4405.83 30.00 o
-2 3 5 2958.27 3015.91 20.18 o
-1 3 5 2058.34 2105.91 16.80 o
0 3 5 1018.91 1068.74 14.98 o
-3 4 5 403.45 424.32 10.98 o
-2 4 5 10.67 26.09 4.25 o
-1 4 5 936.99 977.81 19.17 o
0 4 5 385.25 407.50 10.21 o
-4 5 5 336.57 343.34 10.89 o
-3 5 5 1767.84 1854.63 32.95 o
-2 5 5 4653.31 4743.94 74.03 o
-1 5 5 382.45 388.67 13.22 o
0 5 5 2369.17 2452.83 67.88 o
-5 6 5 2594.79 2686.39 55.93 o
-4 6 5 1225.87 1264.36 32.25 o
-3 6 5 30.39 22.89 4.26 o
-2 6 5 818.15 826.06 25.85 o
-1 6 5 1599.56 1689.46 39.43 o
0 6 5 0.29 11.70 5.82 o
-6 7 5 443.25 389.25 20.56 o
-5 7 5 32.42 40.23 6.38 o
-4 7 5 832.56 840.78 31.11 o
-3 7 5 89.98 79.48 10.28 o
-2 7 5 1086.46 1107.19 45.11 o
-1 7 5 850.78 877.05 43.01 o
0 7 5 18.51 29.39 7.00 o
-7 8 5 65.74 51.35 8.35 o
-6 8 5 916.40 974.37 52.54 o
-5 8 5 2647.80 2652.26 102.11 o
-4 8 5 254.31 234.47 13.34 o
-3 8 5 1097.05 1140.13 40.69 o
-2 8 5 1635.81 1732.41 58.31 o
-1 8 5 7.07 24.89 7.64 o
0 0 6 13653.66 13675.12 593.56 o
0 1 6 34.50 31.44 5.55 o
-1 2 6 19.41 15.63 3.70 o
0 2 6 24.41 17.20 3.36 o
-2 3 6 207.96 196.43 12.87 o
-1 3 6 782.82 800.19 22.20 o
0 3 6 699.18 716.20 25.59 o
-3 4 6 403.50 350.91 17.47 o
-2 4 6 122.81 127.56 11.62 o
-1 4 6 41.75 29.93 5.60 o
0 4 6 221.14 184.97 15.92 o
-4 5 6 1080.86 1068.23 43.72 o
-3 5 6 6.77 16.94 8.29 o
-2 5 6 412.50 352.80 25.00 o
-1 5 6 186.33 172.60 11.70 o
0 5 6 36.06 34.76 12.05 o
-5 6 6 189.14 166.50 16.39 o
-4 6 6 295.30 281.07 20.80 o
-3 6 6 1562.24 1671.36 47.58 o
-2 6 6 0.22 16.40 7.14 o
-1 6 6 372.97 363.11 21.14 o
0 6 6 409.51 395.60 25.37 o
-6 7 6 180.58 116.13 20.44 o
-5 7 6 294.25 238.95 16.75 o
-4 7 6 15.52 28.92 5.42 o
-3 7 6 134.11 96.96 17.76 o
-2 7 6 46.56 43.88 7.36 o
-1 7 6 48.83 42.22 9.34 o
0 7 6 0.21 23.89 6.13 o
-5 8 6 0.38 4.25 6.30 o
-4 8 6 2.89 16.05 7.28 o
-3 8 6 13.48 29.46 6.38 o
0 1 7 1263.40 1266.27 27.33 o
-1 2 7 1324.95 1321.79 55.44 o
0 2 7 441.10 432.51 30.79 o
-2 3 7 689.96 713.77 48.78 o
-1 3 7 986.42 968.56 64.05 o
0 3 7 379.94 321.98 46.72 o
-3 4 7 1868.50 1920.14 71.53 o
-2 4 7 56.06 63.45 11.17 o
-1 4 7 1537.55 1423.01 87.89 o
0 4 7 1860.80 1907.64 88.93 o
-4 5 7 232.59 194.85 33.55 o
-3 5 7 460.29 410.31 31.32 o
-2 5 7 36.60 53.44 11.14 o
-1 5 7 338.55 353.42 56.56 o
0 5 7 167.74 173.43 20.15 o
-5 6 7 67.80 37.88 12.57 o
-4 6 7 523.57 546.52 70.04 o
-3 6 7 7.78 17.41 7.29 o
-2 6 7 881.90 872.98 64.74 o
-1 6 7 429.43 430.75 42.13 o
0 6 7 2.34 20.16 14.49 o
-4 7 7 767.69 754.85 83.81 o
-3 7 7 1814.12 1799.72 191.29 o
0 0 8 162.18 110.23 31.62 o
0 1 8 387.63 375.35 21.67 o
-1 2 8 1387.25 1409.44 48.54 o
0 2 8 491.03 402.92 70.29 o
-2 3 8 52.95 17.95 10.29 o
-1 3 8 99.10 95.76 14.92 o
0 3 8 16.53 17.53 8.49 o
-3 4 8 47.63 17.95 8.49 o
-2 4 8 1535.22 1496.26 70.41 o
-1 4 8 825.61 623.40 107.29 o
0 4 8 16.21 8.82 12.69 o
-4 5 8 894.11 758.23 134.92 o
-3 5 8 723.62 721.85 105.25 o
-2 5 8 4.92 22.86 7.80 o
-1 5 8 1131.67 1059.08 145.61 o
0 5 8 68.63 50.68 15.30 o
0 1 9 393.27 305.87 64.33 o
-1 2 9 421.49 455.50 66.02 o
0 2 9 102.40 122.85 22.56 o
-2 3 9 51.45 40.48 12.07 o
-1 3 9 99.52 81.85 35.15 o
0 3 9 2.24 23.68 14.17 o