#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/67/2216715.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_2216715_Fobs
loop_
_publ_author_name
'Aczel, Adam A.'
'Dabkowska, Hanna A.'
'Britten, James F.'
'Harrington, Laura E.'
'Luke, Graeme M.'
_publ_section_title
;
 Barium chromium oxide, Ba~3~Cr~2~O~8~, as grown by the traveling
 solvent floating-zone technique
;
_journal_coeditor_code           PK2063
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i196
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   5.7450
_cell_length_b                   5.7450
_cell_length_c                   21.3883
_exptl_crystal_F_000             840.00
_reflns_d_resolution_high        0.4496
_[local]_cod_data_source_file    pk2063Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' hanna1_0m in R-3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            514.74
_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'
'-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 2 0 264954.84 286202.28 2921.06 o
0 3 0 159833.17 149874.31 1730.45 o
-2 4 0 189921.94 182990.11 1662.53 o
-1 5 0 80986.02 76280.08 492.89 o
-3 6 0 61385.54 58836.41 630.62 o
0 6 0 57458.22 55276.56 645.04 o
-2 7 0 39155.05 37577.04 330.18 o
-4 8 0 37332.86 36516.45 422.42 o
-1 8 0 21084.60 20772.59 268.68 o
-3 9 0 17930.65 18480.08 214.42 o
0 9 0 11282.04 11222.17 365.31 o
-5 10 0 12557.69 12847.07 246.89 o
-2 10 0 13247.71 13102.21 444.37 o
-4 11 0 8335.17 8381.89 288.77 o
-1 11 0 5296.36 4141.23 234.00 o
-6 12 0 7392.01 8682.33 546.98 o
-3 12 0 4559.57 4632.57 227.48 o
-1 1 1 8577.18 9531.28 121.65 o
0 2 1 10356.83 10964.92 121.17 o
-2 3 1 7439.92 7739.65 56.56 o
-4 4 1 5068.42 5074.49 64.86 o
-1 4 1 4449.80 4476.16 36.41 o
-3 5 1 2892.72 2862.60 33.99 o
0 5 1 3592.09 3543.54 61.61 o
-5 6 1 2341.58 2324.12 34.75 o
-2 6 1 2907.54 2770.64 42.68 o
-7 7 1 578.75 587.76 40.55 o
-4 7 1 2032.79 1912.12 36.86 o
-1 7 1 924.64 918.76 30.93 o
-6 8 1 874.88 893.21 27.12 o
-3 8 1 814.35 864.73 28.07 o
0 8 1 539.59 531.16 68.65 o
-8 9 1 380.67 513.52 50.26 o
-5 9 1 295.56 293.59 22.84 o
-2 9 1 579.92 665.07 41.68 o
-10 10 1 73.49 177.48 150.52 o
-7 10 1 231.47 230.67 32.91 o
-4 10 1 293.93 324.56 30.20 o
-1 10 1 64.59 85.40 77.38 o
-9 11 1 14.72 9.09 80.98 o
-6 11 1 204.58 292.20 127.05 o
-3 11 1 31.19 31.54 69.61 o
0 11 1 68.93 -58.13 130.22 o
-8 12 1 42.68 107.35 78.30 o
-5 12 1 34.38 62.11 127.93 o
0 1 2 1249.99 1346.47 20.13 o
-2 2 2 25377.65 26652.63 265.97 o
-1 3 2 1393.69 1401.57 17.00 o
-3 4 2 1178.14 1189.77 22.14 o
0 4 2 8822.47 8648.70 105.22 o
-5 5 2 1372.59 1355.66 33.22 o
-2 5 2 1183.55 1126.41 19.69 o
-4 6 2 5103.45 4892.04 53.56 o
-1 6 2 1059.53 994.93 26.44 o
-6 7 2 809.13 790.42 23.30 o
-3 7 2 1086.56 1044.51 27.57 o
0 7 2 792.18 744.70 43.33 o
-8 8 2 1871.45 1910.17 89.99 o
-5 8 2 713.92 639.35 23.37 o
-2 8 2 2471.35 2492.81 52.27 o
-7 9 2 698.61 739.73 49.02 o
-4 9 2 622.32 622.60 28.15 o
-1 9 2 536.42 624.88 59.04 o
-9 10 2 339.07 333.43 89.31 o
-6 10 2 1426.06 1480.41 44.58 o
-3 10 2 437.67 418.23 45.39 o
0 10 2 856.15 914.85 198.28 o
-11 11 2 313.33 398.91 159.01 o
-8 11 2 325.16 302.65 80.51 o
-5 11 2 447.25 418.81 93.71 o
-2 11 2 332.71 246.32 90.71 o
-7 12 2 256.28 149.55 128.33 o
-4 12 2 680.78 764.80 99.17 o
0 0 3 2525.33 2963.75 70.59 o
-1 2 3 10.27 24.90 3.86 o
-3 3 3 71.05 61.57 6.22 o
0 3 3 557.47 570.54 17.69 o
-2 4 3 1864.62 1759.99 21.03 o
-4 5 3 855.44 818.76 19.12 o
-1 5 3 406.74 416.09 10.87 o
-6 6 3 1300.73 1375.12 42.55 o
-3 6 3 654.90 688.05 21.91 o
0 6 3 1368.62 1310.67 44.74 o
-5 7 3 433.98 466.55 21.41 o
-2 7 3 1016.84 1020.39 30.02 o
-7 8 3 680.74 750.93 33.48 o
-4 8 3 1106.72 1102.38 28.65 o
-1 8 3 460.43 481.34 38.55 o
-9 9 3 286.62 222.41 86.57 o
-6 9 3 745.54 805.01 34.32 o
-3 9 3 374.69 382.36 29.10 o
0 9 3 662.47 637.56 98.00 o
-8 10 3 598.56 557.67 83.01 o
-5 10 3 452.96 489.94 29.68 o
-2 10 3 665.77 553.94 89.85 o
-10 11 3 381.89 368.07 113.28 o
-7 11 3 249.26 386.27 80.02 o
-4 11 3 555.38 800.92 112.70 o
-1 11 3 213.06 159.80 105.56 o
-9 12 3 306.59 314.67 92.80 o
-6 12 3 435.61 632.52 155.59 o
-3 12 3 223.28 141.09 89.56 o
-1 1 4 18666.00 19652.58 266.98 o
0 2 4 52825.51 53380.84 492.27 o
-2 3 4 12138.39 11988.28 82.67 o
-4 4 4 21187.23 19853.30 197.28 o
-1 4 4 9852.82 9803.59 65.56 o
-3 5 4 8325.50 7996.37 67.11 o
0 5 4 5656.53 5680.55 85.99 o
-5 6 4 4360.28 4360.58 53.35 o
-2 6 4 11367.43 11432.91 106.68 o
-7 7 4 2527.81 2549.23 73.98 o
-4 7 4 3346.79 3266.46 57.23 o
-1 7 4 2929.21 2927.32 53.59 o
-6 8 4 4142.26 4282.83 59.83 o
-3 8 4 2095.29 2123.78 39.52 o
0 8 4 2585.19 2833.19 203.52 o
-8 9 4 726.44 783.25 63.09 o
-5 9 4 1548.61 1651.65 44.38 o
-2 9 4 974.80 1036.64 64.48 o
-10 10 4 793.89 626.97 175.51 o
-7 10 4 582.24 572.65 39.97 o
-4 10 4 1700.35 1858.57 63.40 o
-1 10 4 439.65 583.33 101.13 o
-9 11 4 386.57 408.98 97.61 o
-6 11 4 375.71 357.92 101.99 o
-3 11 4 403.73 214.75 81.06 o
0 11 4 139.68 57.97 137.22 o
-8 12 4 537.86 452.17 109.74 o
-5 12 4 206.11 193.19 93.66 o
0 1 5 240886.80 269676.06 2485.82 o
-2 2 5 237318.78 238055.98 2539.10 o
-1 3 5 142176.11 139776.34 894.82 o
-3 4 5 103833.00 98999.88 616.72 o
0 4 5 107790.32 103661.88 992.65 o
-5 5 5 57144.31 54273.71 531.33 o
-2 5 5 80340.72 76358.36 520.22 o
-4 6 5 62270.97 60261.25 446.22 o
-1 6 5 45901.19 45650.60 429.74 o
-6 7 5 31753.04 31124.96 258.95 o
-3 7 5 36141.55 35330.25 298.05 o
0 7 5 27020.60 27063.60 392.08 o
-8 8 5 18719.31 18799.11 314.25 o
-5 8 5 25333.60 25077.26 210.39 o
-2 8 5 26961.64 26948.09 274.59 o
-7 9 5 14138.06 13954.61 187.66 o
-4 9 5 18891.11 19003.88 228.70 o
-1 9 5 12121.84 12047.04 244.76 o
-9 10 5 8420.93 8276.35 606.63 o
-6 10 5 13629.70 13917.44 186.08 o
-3 10 5 10603.72 11067.96 176.85 o
0 10 5 7726.62 7998.91 464.93 o
-8 11 5 7550.95 7064.71 220.30 o
-5 11 5 7628.74 7413.27 260.53 o
-2 11 5 6791.24 7062.15 387.44 o
-7 12 5 5357.71 5615.26 629.93 o
-4 12 5 5826.58 6422.61 274.10 o
0 0 6 22.14 131.72 70.18 o
-1 2 6 9757.33 10920.58 85.14 o
-3 3 6 4229.30 4285.79 57.79 o
0 3 6 5604.25 5803.49 55.94 o
-2 4 6 104.74 134.91 6.82 o
-4 5 6 2251.84 2145.22 37.69 o
-1 5 6 1717.15 1682.42 24.13 o
-6 6 6 10.23 29.85 15.81 o
-3 6 6 1368.61 1307.44 27.82 o
0 6 6 13.55 47.48 16.85 o
-5 7 6 372.90 368.46 20.93 o
-2 7 6 716.80 680.49 30.73 o
-7 8 6 208.63 231.66 23.34 o
-4 8 6 5.21 30.11 11.83 o
-1 8 6 127.73 143.13 25.98 o
-9 9 6 0.80 25.33 79.39 o
-6 9 6 143.92 128.97 20.72 o
-3 9 6 43.70 61.49 20.82 o
0 9 6 29.93 -54.88 95.15 o
-8 10 6 73.03 33.55 57.17 o
-5 10 6 38.26 47.08 20.11 o
-2 10 6 58.44 124.15 68.34 o
-10 11 6 0.42 -85.66 85.94 o
-7 11 6 6.07 -4.75 83.69 o
-4 11 6 8.61 -50.15 81.11 o
-1 11 6 7.61 34.92 97.15 o
-9 12 6 0.13 8.60 79.02 o
-6 12 6 80.31 110.58 133.86 o
-3 12 6 4.46 -41.99 84.36 o
-1 1 7 1124.60 1209.11 53.14 o
0 2 7 12255.45 12723.49 133.24 o
-2 3 7 1662.52 1742.33 19.52 o
-4 4 7 5676.97 5548.31 74.22 o
-1 4 7 1262.61 1285.41 15.94 o
-3 5 7 1104.12 1077.21 21.51 o
0 5 7 1674.47 1649.08 43.81 o
-5 6 7 1243.44 1218.82 28.70 o
-2 6 7 3702.27 3516.15 46.59 o
-7 7 7 686.88 644.35 35.59 o
-4 7 7 1308.54 1279.45 32.86 o
-1 7 7 783.17 833.80 37.86 o
-6 8 7 1889.54 1979.13 46.14 o
-3 8 7 762.27 806.60 29.40 o
0 8 7 1485.29 1366.85 153.29 o
-8 9 7 630.03 658.97 47.95 o
-5 9 7 540.68 576.06 30.32 o
-2 9 7 820.73 982.41 51.32 o
-10 10 7 655.63 712.34 173.37 o
-7 10 7 491.55 480.89 43.46 o
-4 10 7 1127.21 1170.18 54.97 o
-1 10 7 320.47 236.98 91.10 o
-9 11 7 262.81 262.82 89.18 o
-6 11 7 521.01 503.01 109.06 o
-3 11 7 280.26 209.96 83.35 o
-8 12 7 529.50 558.83 115.18 o
-5 12 7 261.30 195.32 98.02 o
0 1 8 5434.64 6038.02 79.89 o
-2 2 8 3.29 12.53 6.30 o
-1 3 8 2396.39 2385.88 24.37 o
-3 4 8 2183.77 2071.92 27.98 o
0 4 8 94.84 114.26 9.39 o
-5 5 8 922.49 987.13 41.03 o
-2 5 8 1944.44 1926.58 30.46 o
-4 6 8 161.11 169.34 13.21 o
-1 6 8 1043.51 1040.73 39.07 o
-6 7 8 1092.67 1166.50 33.74 o
-3 7 8 746.62 773.72 24.42 o
0 7 8 1015.46 980.63 60.30 o
-8 8 8 177.46 184.61 32.03 o
-5 8 8 888.47 934.04 30.01 o
-2 8 8 208.53 223.96 25.50 o
-7 9 8 392.76 383.54 36.35 o
-4 9 8 839.20 881.59 33.27 o
-1 9 8 448.50 415.28 51.71 o
-9 10 8 520.96 401.30 92.67 o
-6 10 8 176.60 193.40 26.79 o
-3 10 8 489.06 578.18 52.88 o
0 10 8 172.34 257.72 157.85 o
-8 11 8 497.54 374.46 80.62 o
-5 11 8 295.01 300.69 83.85 o
-2 11 8 448.46 454.83 104.18 o
-7 12 8 364.79 370.79 110.82 o
-4 12 8 148.99 179.35 98.03 o
0 0 9 113135.25 127381.11 3532.13 o
-1 2 9 40984.08 41451.22 284.71 o
-3 3 9 26857.76 25585.89 240.34 o
0 3 9 28989.68 29128.45 253.07 o
-2 4 9 41506.16 39636.86 249.96 o
-4 5 9 15571.48 14999.45 126.64 o
-1 5 9 14558.29 14337.54 112.46 o
-6 6 9 12667.26 12378.13 184.70 o
-3 6 9 11311.20 10937.41 108.36 o
0 6 9 12768.85 12591.20 237.73 o
-5 7 9 6608.42 6742.61 82.32 o
-2 7 9 7497.15 7504.68 135.14 o
-7 8 9 3496.23 3548.97 77.85 o
-4 8 9 7902.45 7845.01 93.64 o
-1 8 9 3233.51 3288.63 87.27 o
-9 9 9 1431.34 1290.51 174.18 o
-6 9 9 3000.67 3106.31 67.88 o
-3 9 9 2589.37 2714.63 68.67 o
0 9 9 1778.13 2386.34 253.33 o
-8 10 9 2305.77 2151.58 243.78 o
-5 10 9 1760.18 1953.21 53.30 o
-2 10 9 2370.68 2196.39 220.19 o
-10 11 9 656.44 549.57 118.80 o
-7 11 9 967.00 1001.07 122.89 o
-4 11 9 1220.30 1189.81 129.46 o
-1 11 9 536.90 584.14 124.81 o
-9 12 9 512.41 513.36 97.86 o
-6 12 9 1150.20 1259.46 117.05 o
-3 12 9 456.32 375.54 104.24 o
-1 1 10 181256.02 190174.39 1990.45 o
0 2 10 120400.61 121532.27 1096.26 o
-2 3 10 124896.72 121642.69 795.98 o
-4 4 10 65228.14 61892.88 582.42 o
-1 4 10 87392.75 85943.34 529.30 o
-3 5 10 63866.49 60744.63 421.12 o
0 5 10 54184.33 53536.03 602.00 o
-5 6 10 42165.27 40202.41 318.69 o
-2 6 10 40150.02 39936.48 322.91 o
-7 7 10 20844.20 20791.50 277.99 o
-4 7 10 34743.94 34210.09 271.50 o
-1 7 10 26120.69 26510.58 268.45 o
-6 8 10 17855.64 17687.28 203.53 o
-3 8 10 22375.05 22782.82 224.36 o
0 8 10 12902.98 12021.02 394.08 o
-8 9 10 12095.65 12310.70 219.00 o
-5 9 10 14670.51 14679.52 183.49 o
-2 9 10 14287.29 14735.62 227.97 o
-10 10 10 5109.63 5307.27 360.31 o
-7 10 10 10143.64 9570.95 245.02 o
-4 10 10 9353.31 9301.61 219.32 o
-1 10 10 7044.06 6952.08 479.53 o
-9 11 10 4933.93 5074.34 206.91 o
-6 11 10 7862.58 7746.27 234.45 o
-3 11 10 5890.68 6132.57 540.70 o
-8 12 10 3926.30 3345.92 229.19 o
-5 12 10 4821.52 4857.74 261.86 o
0 1 11 17.49 65.02 14.68 o
-2 2 11 5112.50 5156.87 84.29 o
-1 3 11 34.49 69.35 7.33 o
-3 4 11 15.41 24.89 6.54 o
0 4 11 1690.95 1716.52 34.76 o
-5 5 11 1.07 18.32 12.06 o
-2 5 11 0.60 32.67 7.10 o
-4 6 11 1000.32 954.18 28.14 o
-1 6 11 0.14 26.23 13.01 o
-6 7 11 28.68 49.68 12.96 o
-3 7 11 5.40 20.04 10.31 o
0 7 11 72.72 70.92 37.22 o
-8 8 11 597.13 518.32 46.57 o
-5 8 11 26.99 48.34 16.05 o
-2 8 11 689.95 802.34 40.60 o
-7 9 11 72.65 74.59 22.79 o
-4 9 11 97.55 85.72 21.30 o
-1 9 11 65.10 107.77 46.22 o
-9 10 11 101.62 64.10 76.11 o
-6 10 11 533.36 591.15 53.34 o
-3 10 11 70.29 87.82 42.41 o
0 10 11 417.65 274.36 162.44 o
-8 11 11 124.57 149.35 91.54 o
-5 11 11 93.20 61.48 77.27 o
-2 11 11 154.47 247.41 100.10 o
-7 12 11 91.73 49.24 96.48 o
-4 12 11 355.47 415.04 112.92 o
0 0 12 12.57 -14.80 14.80 o
-1 2 12 662.37 723.99 14.58 o
-3 3 12 622.42 655.68 22.31 o
0 3 12 1292.11 1366.54 29.87 o
-2 4 12 434.07 424.76 15.96 o
-4 5 12 1358.30 1263.91 30.58 o
-1 5 12 857.46 814.04 20.91 o
-6 6 12 600.75 544.42 34.47 o
-3 6 12 1072.11 984.37 27.99 o
0 6 12 642.17 594.61 48.92 o
-5 7 12 617.55 614.72 24.36 o
-2 7 12 1219.24 1217.87 40.97 o
-7 8 12 811.46 816.14 41.83 o
-4 8 12 543.70 552.77 26.89 o
-1 8 12 582.75 604.11 42.16 o
-9 9 12 283.78 54.90 118.24 o
-6 9 12 813.38 867.01 46.67 o
-3 9 12 442.29 464.25 36.94 o
0 9 12 635.23 400.03 161.83 o
-8 10 12 301.24 268.95 78.50 o
-5 10 12 519.24 650.01 52.80 o
-2 10 12 346.49 292.87 121.71 o
-10 11 12 370.93 206.59 97.55 o
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-4 11 12 522.03 645.96 170.06 o
-1 11 12 211.70 145.46 104.88 o
-6 12 12 226.89 165.50 83.13 o
-1 1 13 1087.46 1198.91 25.91 o
0 2 13 1559.43 1551.78 32.17 o
-2 3 13 750.35 713.24 17.92 o
-4 4 13 335.82 398.56 25.78 o
-1 4 13 650.50 666.49 17.47 o
-3 5 13 528.73 504.45 19.67 o
0 5 13 456.68 470.41 37.74 o
-5 6 13 507.37 548.99 23.01 o
-2 6 13 75.04 79.53 10.82 o
-7 7 13 376.75 384.11 39.58 o
-4 7 13 433.76 392.80 21.07 o
-1 7 13 452.96 467.02 28.75 o
-6 8 13 1.92 8.31 16.56 o
-3 8 13 461.73 435.18 27.03 o
0 8 13 8.85 -5.43 48.85 o
-8 9 13 348.81 321.02 52.53 o
-5 9 13 356.56 320.25 27.25 o
-2 9 13 312.10 325.78 36.44 o
-10 10 13 36.83 66.08 125.67 o
-7 10 13 354.06 271.20 125.20 o
-4 10 13 19.53 24.94 37.13 o
-1 10 13 308.67 227.49 96.36 o
-9 11 13 216.87 179.43 82.90 o
-6 11 13 262.13 389.15 86.04 o
-3 11 13 267.34 247.81 107.64 o
-8 12 13 41.03 58.22 89.83 o
-5 12 13 258.46 275.05 116.46 o
0 1 14 44487.95 45445.54 458.26 o
-2 2 14 37678.88 37789.14 376.82 o
-1 3 14 31350.19 31354.13 215.77 o
-3 4 14 25639.76 24471.84 183.77 o
0 4 14 22334.16 22416.98 259.82 o
-5 5 14 14234.38 13942.48 193.97 o
-2 5 14 21027.87 20793.62 172.46 o
-4 6 14 13825.49 13668.70 146.84 o
-1 6 14 11940.23 11984.70 124.73 o
-6 7 14 8666.66 8918.34 101.49 o
-3 7 14 9111.66 9153.58 95.61 o
0 7 14 7389.73 7262.96 181.90 o
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