#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:22:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181034 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/14/2211417.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_2211417_Fobs loop_ _publ_author_name 'Becker, Richard' 'Berger, Helmuth' _publ_section_title ; Reinvestigation of CuSe~2~O~5~ ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i256 _journal_page_last i257 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.953 _cell_angle_gamma 90.000 _cell_length_a 12.3869 _cell_length_b 4.8699 _cell_length_c 7.9917 _exptl_crystal_F_000 548.00 _reflns_d_resolution_high 0.7118 _cod_data_source_file hb2184Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ber20 i C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 322.36 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 4 0 0 31667.69 37889.99 275.51 o 6 0 0 40737.68 47214.00 374.88 o 8 0 0 61107.19 68429.04 764.75 o 10 0 0 2282.84 2249.65 132.07 o 12 0 0 637.74 606.04 177.12 o 14 0 0 17537.92 19177.53 411.98 o 16 0 0 3020.51 3032.53 283.85 o 1 1 0 2113.27 2202.57 201.28 o 3 1 0 61570.80 67879.70 2708.45 o 5 1 0 14380.58 14113.83 843.53 o 7 1 0 7349.68 7800.36 606.49 o 9 1 0 3744.82 4614.68 123.56 o 11 1 0 21225.37 22894.63 391.31 o 13 1 0 50.47 78.24 84.87 o 15 1 0 1099.24 1215.98 155.32 o 0 2 0 23937.47 23387.37 3961.97 o 2 2 0 4115.66 3884.75 289.40 o 4 2 0 672.84 704.24 56.64 o 6 2 0 16157.75 16820.75 469.60 o 8 2 0 8903.03 9214.87 451.54 o 10 2 0 315.44 359.97 78.86 o 12 2 0 860.90 855.96 102.69 o 14 2 0 7553.18 7631.58 445.44 o 1 3 0 638.48 700.84 48.64 o 3 3 0 18985.09 19148.58 1535.98 o 5 3 0 9212.25 9222.49 627.23 o 7 3 0 1.94 81.22 35.19 o 9 3 0 1707.19 1775.67 73.90 o 11 3 0 6794.82 7211.55 204.98 o 13 3 0 786.23 744.18 147.25 o 0 4 0 4254.07 4209.00 598.20 o 2 4 0 2022.00 2212.68 113.83 o 4 4 0 434.88 572.42 95.83 o 6 4 0 991.81 1185.42 114.50 o 8 4 0 2368.95 2341.73 181.92 o 10 4 0 1077.81 1067.99 105.31 o 12 4 0 82.19 112.13 141.47 o 1 5 0 7134.89 7809.87 334.00 o 3 5 0 70.16 77.96 53.77 o 5 5 0 378.41 388.38 71.28 o 7 5 0 7100.10 7546.85 269.68 o 9 5 0 1121.27 1064.01 177.11 o 11 5 0 73.86 80.90 125.02 o 0 6 0 1993.81 1893.10 202.94 o 2 6 0 1482.95 1555.38 113.73 o 4 6 0 7872.04 8935.00 718.79 o 6 6 0 44.24 46.88 86.65 o -15 1 1 1094.32 1041.35 143.62 o -13 1 1 364.87 346.95 69.80 o -11 1 1 3664.66 3786.63 119.18 o -9 1 1 1361.83 1401.21 59.66 o -7 1 1 3015.73 3130.00 188.89 o -5 1 1 11758.00 12653.18 500.24 o -3 1 1 6605.44 6630.16 234.06 o -1 1 1 14649.10 14544.40 615.20 o 1 1 1 241.72 352.74 27.70 o 3 1 1 19239.87 21015.49 1552.24 o 5 1 1 47.54 120.31 26.47 o 7 1 1 5287.77 5441.58 238.73 o 9 1 1 947.34 1098.08 93.07 o 11 1 1 2468.46 2324.47 188.59 o 13 1 1 606.85 640.19 127.54 o 15 1 1 301.39 389.45 152.45 o -14 2 1 1970.19 1815.67 135.00 o -12 2 1 4066.14 4330.15 284.93 o -10 2 1 2381.31 2380.73 116.66 o -8 2 1 7498.03 7577.65 215.61 o -6 2 1 2.40 18.78 12.14 o -4 2 1 19106.18 17753.43 841.31 o -2 2 1 420.23 406.28 27.56 o 0 2 1 9121.82 8503.47 705.08 o 2 2 1 10284.65 10636.68 682.37 o 4 2 1 7506.73 7808.91 416.43 o 6 2 1 6852.51 7037.64 378.85 o 8 2 1 215.81 295.05 47.08 o 10 2 1 7803.99 8083.43 238.85 o 12 2 1 2.76 48.42 70.79 o 14 2 1 2350.25 2199.31 224.20 o -15 3 1 3702.80 3177.68 295.87 o -13 3 1 4.49 89.28 108.67 o -11 3 1 9558.32 9956.46 477.03 o -9 3 1 738.86 744.42 87.30 o -7 3 1 8038.80 7717.52 563.86 o -5 3 1 8883.24 7854.96 95.31 o -3 3 1 7433.18 6880.96 369.55 o -1 3 1 12103.75 10981.52 146.57 o 1 3 1 135.95 180.52 43.44 o 3 3 1 18389.56 19534.61 1615.65 o 5 3 1 459.24 466.87 70.70 o 7 3 1 8291.44 8348.95 850.50 o 9 3 1 3935.73 3808.85 223.58 o 11 3 1 3520.44 3541.08 119.19 o 13 3 1 3366.74 3241.05 239.80 o -12 4 1 4960.47 5038.60 232.20 o -10 4 1 1341.23 1193.53 155.43 o -8 4 1 12426.20 13920.21 433.92 o -6 4 1 17.12 41.71 28.75 o -4 4 1 18432.63 17026.33 589.92 o -2 4 1 2015.28 2049.74 139.19 o 0 4 1 15942.54 15582.50 1267.55 o 2 4 1 7831.32 8195.29 403.60 o 4 4 1 7756.51 8852.75 202.79 o 6 4 1 9972.09 11070.37 241.82 o 8 4 1 1257.70 1243.71 104.80 o 10 4 1 8149.96 8289.75 234.32 o 12 4 1 3.49 79.28 115.46 o -11 5 1 3844.28 3984.74 171.58 o -9 5 1 1549.05 1450.18 135.96 o -7 5 1 4520.93 4743.62 244.15 o -5 5 1 4948.82 4584.84 394.89 o -3 5 1 2336.34 2175.42 99.86 o -1 5 1 9708.29 9274.71 555.27 o 1 5 1 497.88 476.52 60.42 o 3 5 1 8843.27 8865.64 553.46 o 5 5 1 277.33 271.34 71.99 o 7 5 1 6459.31 6433.49 367.34 o 9 5 1 957.57 740.78 115.84 o -8 6 1 1890.18 1709.59 151.55 o -6 6 1 83.42 124.07 95.23 o -4 6 1 1538.15 1497.88 191.71 o -2 6 1 372.57 344.10 80.78 o 0 6 1 2089.60 2063.74 134.01 o 2 6 1 611.69 590.12 99.27 o 4 6 1 539.58 485.56 111.37 o 6 6 1 1576.42 1829.40 168.16 o -16 0 2 1747.37 1516.79 211.09 o -14 0 2 36.74 65.95 62.22 o -12 0 2 22664.97 22850.35 2432.73 o -10 0 2 2644.22 2680.89 163.63 o -8 0 2 7852.36 8236.05 406.29 o -6 0 2 14916.37 14746.72 1001.65 o -4 0 2 49209.82 45567.82 295.06 o -2 0 2 3181.56 3043.07 62.84 o 0 0 2 410.17 430.58 24.12 o 2 0 2 55421.86 52569.96 2690.70 o 4 0 2 6525.75 6353.70 707.35 o 6 0 2 7602.66 7920.03 485.79 o 8 0 2 6674.05 6646.54 440.76 o 10 0 2 18420.68 20604.42 375.45 o 12 0 2 738.32 644.38 163.58 o 14 0 2 746.59 637.13 218.15 o -15 1 2 12890.90 12541.66 468.52 o -13 1 2 91.43 105.22 54.58 o -11 1 2 813.65 778.69 53.29 o -9 1 2 34156.59 34630.55 1652.78 o -7 1 2 23009.17 24331.93 653.90 o -5 1 2 6075.26 5910.08 367.66 o -3 1 2 10064.39 10264.28 354.03 o -1 1 2 103913.17 101580.49 3546.18 o 1 1 2 2369.76 2425.86 65.73 o 3 1 2 3693.44 3688.28 193.21 o 5 1 2 32971.64 29994.70 2363.61 o 7 1 2 24404.39 25906.05 1118.89 o 9 1 2 2097.09 2053.85 87.36 o 11 1 2 153.26 147.45 90.54 o 13 1 2 13125.99 13474.30 422.00 o -16 2 2 615.94 591.92 229.53 o -14 2 2 482.77 382.46 116.86 o -12 2 2 15391.49 15248.80 821.14 o -10 2 2 1004.18 986.10 74.42 o -8 2 2 2635.00 2591.81 170.52 o -6 2 2 18693.07 17500.57 422.33 o -4 2 2 38238.14 36878.94 3073.65 o -2 2 2 1584.65 1791.19 103.04 o 0 2 2 91.89 158.07 28.04 o 2 2 2 45080.01 47187.55 4672.26 o 4 2 2 10787.45 11041.49 731.16 o 6 2 2 3238.65 3352.70 152.48 o 8 2 2 2847.79 2668.80 136.00 o 10 2 2 13780.58 14037.62 549.87 o 12 2 2 47.32 63.12 81.45 o 14 2 2 320.71 217.48 137.16 o -15 3 2 2218.64 2056.16 161.32 o -13 3 2 161.69 204.61 151.63 o -11 3 2 115.65 162.13 163.50 o -9 3 2 5375.65 5545.62 224.41 o -7 3 2 4391.63 4320.12 219.78 o -5 3 2 80.69 97.87 26.26 o -3 3 2 2867.53 2593.82 158.17 o -1 3 2 11335.21 11912.18 876.33 o 1 3 2 1791.52 1867.21 183.29 o 3 3 2 172.42 154.51 39.37 o 5 3 2 5319.97 5489.97 389.08 o 7 3 2 4131.38 4033.96 265.41 o 9 3 2 32.03 34.75 49.94 o 11 3 2 364.22 343.68 82.40 o 13 3 2 2185.10 1561.43 137.05 o -12 4 2 657.43 488.42 138.38 o -10 4 2 1856.51 1742.20 228.87 o -8 4 2 3516.83 3538.06 197.53 o -6 4 2 1883.50 1850.93 165.51 o -4 4 2 1699.70 1545.50 63.49 o -2 4 2 5304.86 5112.07 223.88 o 0 4 2 5089.17 5052.29 485.17 o 2 4 2 1581.61 1724.43 156.53 o 4 4 2 1875.99 1944.70 179.95 o 6 4 2 3370.87 3581.04 477.77 o 8 4 2 1733.89 1524.91 98.39 o 10 4 2 619.21 624.86 190.09 o -11 5 2 2195.59 2410.28 157.62 o -9 5 2 1.95 100.17 89.13 o -7 5 2 71.93 112.69 94.57 o -5 5 2 4417.63 4221.05 234.49 o -3 5 2 1307.18 1309.09 99.12 o -1 5 2 65.90 98.14 50.04 o 1 5 2 1955.68 2089.33 236.90 o 3 5 2 3800.85 3935.57 404.59 o 5 5 2 5.18 60.58 82.27 o 7 5 2 46.73 74.42 87.89 o 9 5 2 2333.89 2042.11 354.06 o -8 6 2 4988.34 5457.34 248.75 o -6 6 2 55.39 81.23 103.64 o -4 6 2 265.86 204.79 102.35 o -2 6 2 4576.69 4922.88 176.62 o 0 6 2 3137.92 3391.59 392.08 o 2 6 2 526.36 451.22 92.66 o 4 6 2 406.65 380.62 106.22 o 6 6 2 4969.80 5101.89 629.78 o -17 1 3 11.93 102.85 174.71 o -15 1 3 897.94 763.00 92.61 o -13 1 3 395.81 360.49 56.49 o -11 1 3 1394.29 1405.12 66.35 o -9 1 3 292.83 301.40 38.29 o -7 1 3 277.21 283.41 37.12 o -5 1 3 687.24 653.87 27.88 o -3 1 3 453.84 556.90 34.01 o -1 1 3 194.06 290.92 21.13 o 1 1 3 707.72 653.73 25.48 o 3 1 3 12.11 32.56 16.76 o 5 1 3 525.57 546.20 35.58 o 7 1 3 571.46 542.50 57.69 o 9 1 3 1126.62 1071.89 90.81 o 11 1 3 390.95 426.00 119.05 o 13 1 3 222.85 182.03 130.95 o -16 2 3 2664.13 2613.86 182.81 o -14 2 3 579.05 428.87 127.08 o -12 2 3 7294.89 7389.86 185.75 o -10 2 3 2169.05 2101.50 166.28 o -8 2 3 4586.89 4567.48 80.07 o -6 2 3 14802.95 14173.06 451.87 o -4 2 3 5465.45 5001.73 319.85 o -2 2 3 15265.17 14434.60 715.59 o 0 2 3 34.76 48.16 19.16 o 2 2 3 21405.03 20164.20 1331.16 o 4 2 3 419.79 378.20 51.73 o 6 2 3 6972.88 7158.93 363.13 o 8 2 3 3572.95 3608.93 107.97 o 10 2 3 3149.55 2985.28 126.54 o 12 2 3 2159.14 2116.41 167.61 o -15 3 3 1371.80 1414.00 187.14 o -13 3 3 8120.65 8374.07 227.15 o -11 3 3 529.85 500.11 118.04 o -9 3 3 16442.55 16080.77 199.81 o -7 3 3 759.98 713.25 53.29 o -5 3 3 26994.73 24319.72 1429.74 o -3 3 3 5266.44 5144.25 281.32 o -1 3 3 19106.02 20248.01 862.11 o 1 3 3 15566.93 15579.06 993.19 o 3 3 3 10001.56 10041.96 853.44 o 5 3 3 13305.76 12810.49 554.52 o 7 3 3 1017.49 951.63 83.29 o 9 3 3 10304.90 9768.26 515.88 o 11 3 3 10.27 108.04 104.43 o -14 4 3 95.93 129.62 95.32 o -12 4 3 5893.15 6167.02 212.20 o -10 4 3 1374.82 1379.14 136.14 o -8 4 3 4766.79 4862.45 221.52 o -6 4 3 6845.13 6396.67 180.38 o -4 4 3 2674.98 2568.80 107.79 o -2 4 3 9911.16 9353.41 307.22 o 0 4 3 5.80 43.37 36.76 o 2 4 3 10604.12 10784.23 1776.46 o 4 4 3 996.90 965.79 102.76 o 6 4 3 5185.50 5874.98 389.99 o 8 4 3 3014.92 3008.63 136.22 o 10 4 3 1575.96 1462.80 132.24 o -11 5 3 362.88 314.95 127.52 o -9 5 3 4600.42 4361.75 245.44 o -7 5 3 37.38 19.82 98.73 o -5 5 3 4173.17 4247.56 221.48 o -3 5 3 1240.36 1359.93 117.79 o -1 5 3 4042.32 4398.06 398.24 o 1 5 3 2491.44 2436.92 110.43 o 3 5 3 838.26 928.83 105.79 o 5 5 3 4286.58 4444.21 530.17 o 7 5 3 59.16 129.98 151.24 o -8 6 3 1151.66 872.40 151.28 o -6 6 3 2164.06 1984.83 182.74 o -4 6 3 396.73 412.74 157.50 o -2 6 3 3672.53 3449.69 283.63 o 0 6 3 57.93 82.80 115.14 o 2 6 3 2894.61 2971.32 355.27 o 4 6 3 199.63 216.67 97.70 o -16 0 4 12424.91 11590.20 808.42 o -14 0 4 83.24 69.05 63.69 o -12 0 4 655.47 719.02 119.97 o -10 0 4 27186.67 27398.85 2197.52 o -8 0 4 17039.27 16625.80 262.98 o -6 0 4 2629.93 2334.06 232.59 o -4 0 4 9623.71 8520.94 270.89 o -2 0 4 58247.66 50820.27 715.18 o 0 0 4 761.81 681.70 43.12 o 2 0 4 530.26 566.36 38.68 o 4 0 4 29895.45 28357.80 2715.23 o 6 0 4 12865.66 11966.93 765.63 o 8 0 4 2421.88 2444.81 164.95 o 10 0 4 1059.51 785.36 170.63 o 12 0 4 11529.92 11741.53 379.98 o -17 1 4 1711.18 1601.52 157.09 o -15 1 4 271.39 232.50 96.31 o -13 1 4 18283.28 17667.41 824.23 o -11 1 4 301.08 307.80 50.00 o -9 1 4 5441.86 5666.72 295.78 o -7 1 4 19626.02 19624.57 614.68 o -5 1 4 32649.27 31331.59 516.22 o -3 1 4 5397.40 5561.44 242.02 o -1 1 4 79.60 119.24 26.21 o 1 1 4 46066.19 43770.47 824.44 o 3 1 4 4485.73 4355.98 105.59 o 5 1 4 6412.72 6298.12 230.71 o 7 1 4 4949.82 4918.27 271.09 o 9 1 4 13504.50 14406.84 511.88 o 11 1 4 407.28 316.61 99.81 o -16 2 4 5075.00 5047.03 228.28 o -14 2 4 298.60 326.79 104.60 o -12 2 4 5.53 53.14 57.49 o -10 2 4 19117.71 18443.81 461.82 o -8 2 4 6253.92 6100.75 221.45 o -6 2 4 3739.36 3796.46 210.50 o -4 2 4 6597.06 6497.17 261.73 o -2 2 4 39786.00 37952.79 1190.86 o 0 2 4 207.01 203.39 29.87 o 2 2 4 1666.62 1694.31 83.21 o 4 2 4 15254.47 15675.20 735.27 o 6 2 4 10557.99 10786.91 391.05 o 8 2 4 847.01 847.35 90.79 o 10 2 4 113.39 154.49 103.38 o 12 2 4 5980.98 5630.97 334.39 o -15 3 4 554.27 529.11 151.55 o -13 3 4 3840.97 3815.28 154.74 o -11 3 4 1468.63 1488.25 138.08 o -9 3 4 304.33 383.97 76.06 o -7 3 4 4936.32 4641.24 271.38 o -5 3 4 7150.68 7414.16 451.18 o -3 3 4 1057.79 1012.44 42.18 o -1 3 4 2198.60 2063.91 71.74 o 1 3 4 8235.79 9535.83 545.92 o 3 3 4 2541.30 2572.93 299.62 o 5 3 4 238.26 202.46 59.73 o 7 3 4 2568.03 2598.19 116.64 o 9 3 4 2859.99 2727.33 120.70 o 11 3 4 139.97 165.25 126.30 o -14 4 4 640.67 553.85 133.30 o -12 4 4 733.81 695.67 122.66 o -10 4 4 347.95 367.54 124.41 o -8 4 4 868.42 982.68 104.86 o -6 4 4 2223.16 2078.42 161.83 o -4 4 4 1148.50 1169.35 80.92 o -2 4 4 451.47 466.76 68.95 o 0 4 4 1585.55 1546.92 145.43 o 2 4 4 1980.50 1677.22 171.42 o 4 4 4 539.83 483.83 145.91 o 6 4 4 372.50 265.29 122.16 o 8 4 4 810.77 630.56 97.42 o -11 5 4 623.45 585.05 129.05 o -9 5 4 3572.99 3546.68 630.48 o -7 5 4 556.79 462.43 174.78 o -5 5 4 127.28 121.67 74.25 o -3 5 4 3648.61 3961.87 176.77 o -1 5 4 2449.43 2628.93 497.59 o 1 5 4 43.04 64.72 80.28 o 3 5 4 1234.57 1288.37 229.26 o 5 5 4 3092.64 3463.78 533.33 o 7 5 4 172.86 220.41 142.17 o -6 6 4 5092.26 5179.15 290.36 o -4 6 4 484.77 442.31 184.09 o -2 6 4 748.32 773.79 152.39 o 0 6 4 1926.65 1992.40 183.81 o 2 6 4 3679.88 4015.68 654.25 o -17 1 5 688.97 736.67 139.35 o -15 1 5 456.14 405.24 78.96 o -13 1 5 1834.05 1818.56 93.67 o -11 1 5 1122.77 1151.88 75.17 o -9 1 5 809.58 823.43 51.70 o -7 1 5 5607.93 5706.98 268.14 o -5 1 5 937.89 910.51 45.32 o -3 1 5 5156.22 4935.78 117.82 o -1 1 5 137.50 155.86 28.51 o 1 1 5 6616.85 6560.42 115.58 o 3 1 5 225.72 224.37 35.05 o 5 1 5 1950.96 1818.96 83.21 o 7 1 5 1158.09 1057.42 96.59 o 9 1 5 911.85 960.96 139.83 o 11 1 5 557.03 345.79 138.79 o -16 2 5 735.90 623.36 131.47 o -14 2 5 3839.01 3914.18 166.07 o -12 2 5 374.64 336.97 70.84 o -10 2 5 6212.23 6231.71 289.40 o -8 2 5 472.83 524.79 54.82 o -6 2 5 10060.04 9752.84 428.64 o -4 2 5 2090.33 2293.89 134.07 o -2 2 5 4624.49 4541.74 114.19 o 0 2 5 7600.55 7690.61 226.88 o 2 2 5 2239.09 2349.84 82.58 o 4 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