#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/57/2015726.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_2015726_Fobs loop_ _publ_author_name 'Becker, Richard' 'Berger, Helmuth' 'Johnsson, Mats' _publ_section_title ; Monoclinic Cu~3~(SeO~3~)~2~Cl~2~: an oxohalide with an unusual CuO~4~Cl trigonal--bipyramidal coordination ; _journal_coeditor_code BC3024 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i4 _journal_page_last i6 _journal_volume 63 _journal_year 2007 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.238 _cell_angle_gamma 90.000 _cell_length_a 8.9333 _cell_length_b 6.2164 _cell_length_c 7.5815 _exptl_crystal_F_000 474.00 _reflns_d_resolution_high 0.7113 _[local]_cod_data_source_file bc3024Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ber16 i C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 316.77 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 2 0 0 1661.06 1692.72 45.38 o 4 0 0 2513.95 2891.60 97.23 o 6 0 0 1793.95 1862.41 69.42 o 8 0 0 743.90 711.55 41.03 o 10 0 0 915.93 993.55 58.73 o 1 1 0 132.04 139.74 3.84 o 3 1 0 877.07 796.51 23.88 o 5 1 0 2844.20 2806.74 102.04 o 7 1 0 14942.40 14574.73 368.62 o 9 1 0 523.40 505.06 12.91 o 11 1 0 163.68 242.17 7.47 o 0 2 0 90624.57 121862.66 536.80 o 2 2 0 2.78 14.96 0.91 o 4 2 0 487.46 590.66 17.73 o 6 2 0 5588.37 5665.15 138.04 o 8 2 0 126.20 134.09 5.08 o 10 2 0 1135.61 1209.44 27.34 o 1 3 0 978.46 997.59 33.54 o 3 3 0 1141.76 1083.77 12.58 o 5 3 0 4776.47 4502.84 70.51 o 7 3 0 15639.18 15364.28 329.21 o 9 3 0 322.59 323.85 11.99 o 11 3 0 26.43 55.95 6.50 o 0 4 0 57992.66 59763.42 262.45 o 2 4 0 328.46 296.86 8.96 o 4 4 0 728.82 790.09 17.25 o 6 4 0 2335.21 2330.83 31.48 o 8 4 0 227.08 237.67 4.88 o 10 4 0 749.55 840.41 40.80 o 1 5 0 423.92 427.82 8.81 o 3 5 0 844.05 816.49 10.16 o 5 5 0 965.62 957.51 28.15 o 7 5 0 6441.39 6730.21 258.95 o 9 5 0 278.75 253.23 23.31 o 0 6 0 30518.28 28835.85 429.36 o 2 6 0 323.12 321.66 6.36 o 4 6 0 553.34 574.45 9.97 o 6 6 0 962.09 967.63 11.54 o 8 6 0 217.56 229.65 12.37 o 1 7 0 11.02 11.98 6.20 o 3 7 0 601.09 562.60 9.73 o 5 7 0 1369.75 1350.49 33.34 o 7 7 0 5065.34 5093.65 343.90 o 0 8 0 10153.21 9338.89 93.00 o 2 8 0 26.73 22.64 7.97 o 4 8 0 117.92 159.62 9.10 o -12 0 1 2706.42 2842.52 122.73 o -10 0 1 2384.31 2254.85 100.48 o -8 0 1 222.69 248.00 6.47 o -6 0 1 924.79 882.34 25.45 o -4 0 1 98.30 149.00 7.64 o -2 0 1 8094.52 9077.83 891.65 o 2 0 1 100341.88 105157.93 3661.32 o 4 0 1 84.36 96.99 3.25 o 6 0 1 280.08 268.95 10.55 o 8 0 1 1103.13 1229.47 61.37 o 10 0 1 900.30 834.26 30.73 o -11 1 1 2560.31 2676.15 82.77 o -9 1 1 178.72 185.80 9.35 o -7 1 1 522.20 483.85 15.04 o -5 1 1 48560.18 48301.50 587.22 o -3 1 1 3265.33 2941.67 94.26 o -1 1 1 814.28 899.17 19.67 o 1 1 1 3566.61 4040.90 105.39 o 3 1 1 425.90 548.74 22.69 o 5 1 1 5637.01 5337.01 209.43 o 7 1 1 1861.39 1718.73 49.33 o 9 1 1 5193.08 5122.00 106.21 o 11 1 1 752.69 771.27 19.77 o -10 2 1 928.94 883.12 18.85 o -8 2 1 449.81 501.86 17.17 o -6 2 1 1.09 5.00 2.10 o -4 2 1 2800.40 2925.33 63.25 o -2 2 1 2511.46 2541.62 49.02 o 0 2 1 1826.18 1875.54 56.95 o 2 2 1 43181.21 45406.49 611.01 o 4 2 1 208.00 217.44 5.51 o 6 2 1 860.23 880.17 30.94 o 8 2 1 2626.16 2625.18 74.49 o 10 2 1 432.89 393.84 10.40 o -11 3 1 1299.58 1357.81 25.84 o -9 3 1 467.96 479.14 15.39 o -7 3 1 215.94 200.87 5.92 o -5 3 1 45591.37 45652.98 792.16 o -3 3 1 6758.02 6220.83 68.44 o -1 3 1 909.28 987.39 34.95 o 1 3 1 86.62 86.29 2.31 o 3 3 1 233.36 258.59 3.03 o 5 3 1 4311.08 4151.31 98.14 o 7 3 1 2754.06 2686.42 92.04 o 9 3 1 5559.29 5315.01 44.88 o -10 4 1 1159.12 1153.11 37.61 o -8 4 1 285.05 299.56 8.49 o -6 4 1 90.22 99.46 2.37 o -4 4 1 598.05 622.18 11.24 o -2 4 1 2798.85 2752.20 52.23 o 0 4 1 2442.13 2203.72 61.96 o 2 4 1 33658.38 33958.41 792.97 o 4 4 1 10.35 12.68 2.23 o 6 4 1 271.50 280.88 7.43 o 8 4 1 1318.62 1353.73 46.68 o 10 4 1 448.47 386.78 9.07 o -9 5 1 39.55 35.88 8.57 o -7 5 1 274.73 260.70 5.89 o -5 5 1 17630.50 17304.65 579.69 o -3 5 1 964.22 945.79 15.26 o -1 5 1 371.19 373.28 7.63 o 1 5 1 2185.78 2089.38 52.41 o 3 5 1 273.39 265.96 4.66 o 5 5 1 2702.72 2713.90 67.65 o 7 5 1 764.64 838.14 54.58 o 9 5 1 2387.29 2797.56 326.88 o -8 6 1 187.14 206.82 9.20 o -6 6 1 116.04 133.01 7.20 o -4 6 1 165.04 163.01 5.66 o -2 6 1 1931.82 1931.57 15.40 o 0 6 1 1519.43 1467.36 37.62 o 2 6 1 19610.49 18319.94 620.80 o 4 6 1 2.14 5.56 6.72 o 6 6 1 78.39 92.67 7.64 o 8 6 1 623.73 666.86 108.27 o -7 7 1 62.02 63.20 12.15 o -5 7 1 12264.49 11676.93 286.14 o -3 7 1 1450.73 1391.48 25.37 o -1 7 1 309.80 315.28 7.59 o 1 7 1 256.51 252.41 5.01 o 3 7 1 16.17 17.12 7.26 o 5 7 1 1487.83 1435.52 99.73 o -4 8 1 579.96 608.33 30.20 o -2 8 1 638.76 642.01 35.51 o 0 8 1 308.83 292.89 8.60 o 2 8 1 6499.25 6134.92 75.81 o 4 8 1 14.96 16.52 11.03 o -12 0 2 649.97 597.32 25.70 o -10 0 2 10337.48 9905.17 570.51 o -8 0 2 6371.17 6312.32 293.62 o -6 0 2 124.11 130.03 8.54 o -4 0 2 970.54 1107.93 42.62 o -2 0 2 246.83 272.02 6.42 o 0 0 2 22420.47 27321.17 2401.16 o 2 0 2 4923.73 4970.74 165.35 o 4 0 2 40192.02 40025.79 1385.11 o 6 0 2 168.44 188.14 10.89 o 8 0 2 182.57 218.01 8.51 o 10 0 2 803.29 880.00 100.73 o -11 1 2 90.82 111.28 4.44 o -9 1 2 2533.85 2700.89 86.79 o -7 1 2 2954.24 3079.56 70.94 o -5 1 2 630.81 653.75 11.84 o -3 1 2 58886.67 61363.22 1030.70 o -1 1 2 141.09 104.19 3.75 o 1 1 2 3740.30 3957.69 74.67 o 3 1 2 4979.59 4798.92 74.44 o 5 1 2 420.72 415.07 10.50 o 7 1 2 2431.56 2474.99 57.42 o 9 1 2 1863.98 1852.71 37.88 o -12 2 2 536.26 491.25 11.72 o -10 2 2 6617.91 6840.15 185.92 o -8 2 2 2435.63 2395.91 48.17 o -6 2 2 369.62 380.68 7.09 o -4 2 2 338.36 390.55 12.60 o -2 2 2 6660.85 7331.14 182.95 o 0 2 2 11435.80 11561.36 151.61 o 2 2 2 818.33 762.75 24.12 o 4 2 2 20825.83 21181.30 756.35 o 6 2 2 546.81 505.79 11.48 o 8 2 2 467.43 500.76 8.78 o 10 2 2 1466.78 1517.94 33.10 o -11 3 2 166.52 190.81 10.41 o -9 3 2 908.00 957.13 19.97 o -7 3 2 3809.73 3870.30 83.51 o -5 3 2 812.79 796.05 22.97 o -3 3 2 56165.59 59262.37 1345.97 o -1 3 2 2602.40 2624.18 30.19 o 1 3 2 1204.11 1134.73 25.40 o 3 3 2 1196.96 1198.40 25.77 o 5 3 2 1153.61 1145.92 40.58 o 7 3 2 1913.19 1752.24 66.75 o 9 3 2 2249.88 2090.18 20.60 o -10 4 2 5756.78 5825.08 47.32 o -8 4 2 2706.56 2709.06 52.40 o -6 4 2 210.75 200.64 5.11 o -4 4 2 24.58 30.01 1.64 o -2 4 2 1091.08 1115.98 15.06 o 0 4 2 8216.19 8396.12 127.94 o 2 4 2 1507.27 1488.75 25.19 o 4 4 2 16954.10 16696.94 313.53 o 6 4 2 245.72 249.21 7.47 o 8 4 2 210.72 219.75 7.19 o -9 5 2 1757.57 1787.20 92.83 o -7 5 2 1131.19 1185.33 39.35 o -5 5 2 107.86 107.66 4.25 o -3 5 2 19498.97 18584.00 403.27 o -1 5 2 103.31 118.55 4.32 o 1 5 2 675.34 694.87 11.53 o 3 5 2 3185.89 3018.16 279.30 o 5 5 2 68.96 65.66 7.85 o 7 5 2 1360.38 1630.94 126.06 o -8 6 2 2159.30 2158.83 77.02 o -6 6 2 139.09 133.48 7.29 o -4 6 2 9.65 14.82 6.43 o -2 6 2 210.02 216.57 3.64 o 0 6 2 4748.94 4629.35 65.79 o 2 6 2 1184.83 1180.41 35.43 o 4 6 2 10499.29 10348.43 895.79 o 6 6 2 80.71 89.70 9.70 o -7 7 2 1162.48 1235.84 23.39 o -5 7 2 149.71 163.18 8.96 o -3 7 2 13797.47 12743.45 162.99 o -1 7 2 547.18 545.00 14.51 o 1 7 2 145.49 139.13 8.11 o 3 7 2 738.20 700.12 35.67 o 5 7 2 290.77 290.38 19.07 o -4 8 2 173.09 198.56 12.53 o -2 8 2 622.49 677.92 22.89 o 0 8 2 1843.97 1840.11 37.94 o 2 8 2 249.81 267.33 9.06 o -12 0 3 1380.15 1333.13 36.22 o -10 0 3 34.17 26.27 5.25 o -8 0 3 22636.62 21193.20 827.51 o -6 0 3 5846.20 5547.61 162.87 o -4 0 3 1841.07 1776.72 38.82 o -2 0 3 835.28 825.65 54.79 o 0 0 3 1308.50 1579.96 103.98 o 2 0 3 16973.32 15377.78 158.31 o 4 0 3 7239.60 6779.61 60.84 o 6 0 3 7530.61 7551.77 553.26 o 8 0 3 955.66 1021.33 94.72 o 10 0 3 583.85 580.21 13.75 o -11 1 3 174.82 199.55 4.16 o -9 1 3 48.68 58.53 2.86 o -7 1 3 4732.07 4681.72 95.60 o -5 1 3 9554.10 9414.57 228.39 o -3 1 3 264.94 220.01 3.59 o -1 1 3 44702.75 45707.07 1252.40 o 1 1 3 591.38 710.86 43.81 o 3 1 3 1712.31 1584.55 22.61 o 5 1 3 3266.81 3212.36 49.79 o 7 1 3 90.49 71.68 5.80 o 9 1 3 918.50 951.12 20.83 o -12 2 3 528.93 507.80 12.69 o -10 2 3 28.95 20.89 3.76 o -8 2 3 13869.57 13629.05 236.32 o -6 2 3 1222.92 1240.38 24.36 o -4 2 3 807.44 762.44 18.18 o -2 2 3 5834.26 5957.10 106.36 o 0 2 3 624.66 726.69 23.16 o 2 2 3 11475.11 10910.76 246.91 o 4 2 3 3289.67 3190.07 92.30 o 6 2 3 3758.60 3632.39 42.60 o 8 2 3 1176.15 1151.54 20.38 o -11 3 3 52.16 60.97 4.55 o -9 3 3 164.67 167.26 4.74 o -7 3 3 1442.80 1443.84 28.54 o -5 3 3 10455.89 10538.00 273.25 o -3 3 3 811.72 752.51 10.75 o -1 3 3 44377.91 47720.42 1162.31 o 1 3 3 1729.70 1795.40 52.45 o 3 3 3 819.09 840.66 31.20 o 5 3 3 1302.90 1301.44 33.38 o 7 3 3 316.99 269.49 5.49 o 9 3 3 711.61 693.99 10.06 o -10 4 3 27.86 27.74 4.63 o -8 4 3 11697.91 11333.62 138.15 o -6 4 3 1914.76 1914.12 22.80 o -4 4 3 424.44 430.66 12.80 o -2 4 3 2039.42 2056.72 19.74 o 0 4 3 0.13 3.90 2.75 o 2 4 3 8198.38 7927.12 282.00 o 4 4 3 3019.19 3101.18 104.86 o 6 4 3 3586.49 3492.32 93.45 o 8 4 3 720.62 708.74 20.20 o -9 5 3 2.77 8.66 6.95 o -7 5 3 2860.62 2759.72 126.34 o -5 5 3 3812.51 3766.70 190.68 o -3 5 3 98.71 103.84 5.45 o -1 5 3 14780.20 14401.28 218.45 o 1 5 3 43.08 64.05 11.16 o 3 5 3 732.26 797.88 101.41 o 5 5 3 2328.83 2500.54 366.97 o 7 5 3 26.45 19.54 13.40 o -8 6 3 7881.65 7739.75 261.27 o -6 6 3 1627.75 1626.77 50.43 o -4 6 3 163.11 177.76 6.02 o -2 6 3 818.96 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10.41 o 5 1 4 1859.73 1697.25 36.01 o 7 1 4 2548.90 2487.54 45.65 o 9 1 4 431.21 391.97 16.94 o -12 2 4 2264.04 2247.01 38.22 o -10 2 4 2015.09 2124.55 53.39 o -8 2 4 1.58 4.90 2.81 o -6 2 4 14673.33 14004.25 389.14 o -4 2 4 2562.65 2510.50 49.72 o -2 2 4 2409.20 2462.55 38.19 o 0 2 4 5203.78 5288.64 140.10 o 2 2 4 373.14 376.64 10.95 o 4 2 4 4606.81 4162.50 112.91 o 6 2 4 1402.36 1386.74 38.07 o 8 2 4 372.88 366.93 17.08 o -11 3 4 2214.29 2275.41 64.79 o -9 3 4 23.41 26.82 3.74 o -7 3 4 680.28 744.96 18.17 o -5 3 4 371.37 428.90 18.76 o -3 3 4 20857.15 21543.50 455.98 o -1 3 4 4084.45 4218.81 62.96 o 1 3 4 18665.88 17054.62 428.42 o 3 3 4 112.25 135.42 6.54 o 5 3 4 1148.55 1049.52 48.21 o 7 3 4 1368.83 1259.25 29.84 o -10 4 4 2045.42 2066.49 30.72 o -8 4 4 1.71 4.43 4.04 o -6 4 4 12821.80 12000.20 204.18 o -4 4 4 2921.75 2865.01 55.17 o -2 4 4 1376.20 1421.39 24.83 o 0 4 4 2403.86 2452.87 57.42 o 2 4 4 4.49 14.45 4.10 o 4 4 4 3501.11 3560.37 63.92 o 6 4 4 1372.92 1422.93 48.10 o -9 5 4 41.99 49.01 6.52 o -7 5 4 1163.71 1189.11 47.08 o -5 5 4 1861.91 1824.11 50.72 o -3 5 4 8501.20 8330.93 241.81 o -1 5 4 1183.44 1159.09 33.42 o 1 5 4 6219.28 7118.43 714.12 o 3 5 4 469.90 513.35 47.28 o 5 5 4 994.51 1008.13 19.73 o -8 6 4 1.22 8.02 8.42 o -6 6 4 8584.50 8045.73 268.48 o -4 6 4 2068.39 1997.01 63.21 o -2 6 4 643.83 714.56 34.31 o 0 6 4 1174.39 1084.47 17.38 o 2 6 4 32.14 62.61 12.63 o 4 6 4 2169.30 2535.22 332.53 o -7 7 4 393.54 402.31 10.60 o -5 7 4 189.63 177.46 10.16 o -3 7 4 5663.59 5762.48 163.21 o -1 7 4 935.35 1000.64 51.90 o 1 7 4 5216.93 5369.58 44.75 o 3 7 4 45.12 64.71 11.04 o -2 8 4 260.03 271.43 25.67 o 0 8 4 1407.70 1481.47 27.53 o -12 0 5 218.81 233.58 6.22 o -10 0 5 1590.88 1556.97 34.07 o -8 0 5 14478.03 13280.30 187.71 o -6 0 5 765.04 696.12 10.80 o -4 0 5 25823.94 22739.32 609.55 o -2 0 5 2194.00 2277.22 48.87 o 0 0 5 2504.58 2492.62 146.12 o 2 0 5 4874.53 4644.31 27.04 o 4 0 5 541.05 503.85 34.35 o 6 0 5 2396.03 2102.04 141.12 o 8 0 5 2016.34 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