#------------------------------------------------------------------------------ #$Date: 2021-01-28 08:23:22 +0200 (Thu, 28 Jan 2021) $ #$Revision: 261295 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/30/06/2300674.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_2300674 _cell_angle_alpha 90.000 _cell_angle_beta 93.635 _cell_angle_gamma 90.000 _cell_length_a 15.9721 _cell_length_b 9.4576 _cell_length_c 9.0679 _exptl_crystal_F_000 1240.00 _reflns_d_resolution_high 0.7572 _cod_data_source_file iu5009KNaCuSO42sup3.hkl _cod_data_source_block KNaCuSO42 _shelx_title ' mo_astr_1_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 339.17 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 2 0 0 33.49 25.79 7.05 o 4 0 0 118.57 69.50 22.53 o 6 0 0 8806.77 7866.58 140.74 o 8 0 0 102694.16 104168.69 1281.46 o 10 0 0 4086.15 3737.59 130.23 o 12 0 0 20044.44 18993.05 382.71 o 14 0 0 188.49 186.32 50.59 o 16 0 0 2952.33 2539.37 202.09 o 18 0 0 1427.66 1406.07 128.01 o 20 0 0 1780.90 1689.11 176.07 o 1 1 0 882.73 811.87 11.95 o 3 1 0 6019.77 5742.07 52.51 o 5 1 0 23473.14 25155.45 206.90 o 7 1 0 5367.73 5650.66 76.70 o 9 1 0 3860.39 3997.06 66.65 o 11 1 0 1093.00 976.68 41.77 o 13 1 0 6853.29 6792.34 166.85 o 15 1 0 4495.65 4642.22 124.13 o 17 1 0 3757.56 3855.61 122.33 o 19 1 0 106.45 127.67 45.82 o 0 2 0 57746.32 59126.67 708.96 o 2 2 0 10382.16 10953.40 99.50 o 4 2 0 132.19 2.17 11.61 o 6 2 0 1277.92 743.47 25.65 o 8 2 0 9935.63 9732.82 125.64 o 10 2 0 28348.37 28215.34 270.69 o 12 2 0 1626.42 1548.95 57.63 o 14 2 0 938.38 857.97 61.41 o 16 2 0 278.09 332.70 64.98 o 18 2 0 18144.96 17890.51 426.97 o 20 2 0 174.34 327.63 95.19 o 1 3 0 16081.01 15355.68 149.45 o 3 3 0 41104.89 40396.32 311.56 o 5 3 0 3388.86 3119.53 47.47 o 7 3 0 8378.95 7961.78 92.00 o 9 3 0 4641.28 4817.40 67.80 o 11 3 0 13749.79 13580.66 162.73 o 13 3 0 54.83 34.72 26.23 o 15 3 0 4955.67 5014.93 134.53 o 17 3 0 334.07 312.24 61.34 o 19 3 0 576.79 755.98 89.36 o 0 4 0 26407.81 27693.77 365.37 o 2 4 0 33.55 154.21 13.60 o 4 4 0 1202.69 991.90 29.48 o 6 4 0 1764.10 2491.29 47.35 o 8 4 0 4583.87 4678.03 71.74 o 10 4 0 8240.60 8504.98 102.92 o 12 4 0 167.06 174.61 29.27 o 14 4 0 5880.93 5787.97 139.38 o 16 4 0 240.27 187.06 50.78 o 18 4 0 1553.92 1632.56 122.63 o 1 5 0 8119.30 7432.94 73.90 o 3 5 0 23153.42 22684.08 200.79 o 5 5 0 27938.79 27880.59 242.49 o 7 5 0 51045.36 50415.70 411.91 o 9 5 0 7001.08 6991.70 93.35 o 11 5 0 2324.17 2226.77 96.98 o 13 5 0 213.97 190.89 38.89 o 15 5 0 4417.64 4568.85 154.06 o 17 5 0 5.49 18.06 48.36 o 19 5 0 2926.69 3215.49 166.91 o 0 6 0 16304.94 17864.54 229.77 o 2 6 0 8023.53 8266.73 97.61 o 4 6 0 16143.26 16160.53 161.19 o 6 6 0 3789.07 4002.91 71.48 o 8 6 0 713.60 781.33 39.76 o 10 6 0 8960.90 8682.59 136.21 o 12 6 0 2201.51 2099.94 104.59 o 14 6 0 4472.18 4682.16 134.78 o 16 6 0 982.05 996.73 117.07 o 18 6 0 612.77 906.11 188.18 o 1 7 0 190.03 246.06 20.90 o 3 7 0 2553.55 2353.52 73.20 o 5 7 0 2032.70 2352.15 59.40 o 7 7 0 325.49 395.51 31.75 o 9 7 0 27.70 46.60 26.23 o 11 7 0 4487.16 4569.96 100.29 o 13 7 0 3734.58 3739.35 132.07 o 15 7 0 6701.05 6868.36 210.48 o 17 7 0 437.42 301.95 88.79 o 0 8 0 766.66 869.07 74.12 o 2 8 0 2119.99 2085.18 63.17 o 4 8 0 40065.81 39804.52 384.96 o 6 8 0 253.55 230.27 32.57 o 8 8 0 7093.40 7237.27 141.96 o 10 8 0 16.65 -1.83 33.72 o 12 8 0 376.70 350.45 55.62 o 14 8 0 3633.78 3647.96 206.28 o 16 8 0 5452.43 5853.41 245.42 o 1 9 0 20.20 28.76 28.64 o 3 9 0 5909.85 5968.95 128.98 o 5 9 0 1815.45 1855.32 81.45 o 7 9 0 802.03 791.57 60.26 o 9 9 0 1946.89 1773.06 89.12 o 11 9 0 168.25 115.31 52.48 o 13 9 0 453.37 435.80 71.46 o 0 10 0 1360.83 1359.91 104.98 o 2 10 0 11146.38 10633.65 184.10 o 4 10 0 1407.06 1465.29 92.94 o 6 10 0 415.83 517.58 52.28 o 8 10 0 133.18 120.94 44.02 o 10 10 0 780.17 871.84 73.69 o 12 10 0 1059.71 1230.28 161.57 o 1 11 0 4487.49 4355.24 150.70 o 3 11 0 2719.08 2837.45 132.50 o 5 11 0 2.88 38.01 49.26 o 7 11 0 348.38 339.51 65.83 o 9 11 0 838.28 643.76 104.55 o 0 12 0 374.59 330.07 149.45 o 2 12 0 1.67 -33.05 62.32 o 4 12 0 2800.65 2725.47 152.45 o -21 1 1 2848.92 2811.54 152.48 o -19 1 1 11239.72 10732.06 254.49 o -17 1 1 2000.53 1974.09 100.96 o -15 1 1 29.74 1.35 28.86 o -13 1 1 11240.11 11321.75 191.10 o -11 1 1 6344.96 6025.53 177.87 o -9 1 1 313.16 505.59 29.70 o -7 1 1 33934.63 29806.15 358.75 o -5 1 1 16271.90 17400.81 171.49 o -3 1 1 2538.76 1970.25 27.04 o -1 1 1 876.73 910.71 27.51 o 1 1 1 51035.49 47178.38 327.61 o 3 1 1 7097.22 5891.62 75.63 o 5 1 1 64726.38 65427.24 573.28 o 7 1 1 21095.76 20933.75 277.18 o 9 1 1 409.44 326.72 27.27 o 11 1 1 12321.39 11721.98 158.34 o 13 1 1 8053.15 8529.98 229.16 o 15 1 1 6421.82 6186.64 147.51 o 17 1 1 684.57 623.22 62.44 o 19 1 1 6359.78 6770.71 209.33 o -20 2 1 92.84 48.95 52.62 o -18 2 1 796.56 775.12 69.02 o -16 2 1 43.22 46.73 31.35 o -14 2 1 777.55 822.44 58.73 o -12 2 1 4.78 -14.06 17.29 o -10 2 1 7432.86 7117.70 99.18 o -8 2 1 4239.85 4069.32 65.07 o -6 2 1 65.03 74.81 15.03 o -4 2 1 24735.50 24249.78 226.51 o -2 2 1 406.28 298.01 22.71 o 0 2 1 1095.65 675.94 16.17 o 2 2 1 28406.03 29301.55 204.12 o 4 2 1 106512.13 107101.70 743.73 o 6 2 1 814.16 845.47 30.18 o 8 2 1 15673.20 15430.24 164.30 o 10 2 1 6.69 -11.66 20.74 o 12 2 1 8757.84 8733.55 149.91 o 14 2 1 206.02 191.65 38.45 o 16 2 1 9556.46 9330.88 264.23 o 18 2 1 3045.68 3029.49 155.24 o 20 2 1 9.99 59.67 57.02 o -19 3 1 1494.12 1074.35 99.08 o -17 3 1 912.83 939.11 72.36 o -15 3 1 2318.80 2698.87 96.81 o -13 3 1 3236.18 3449.64 86.97 o -11 3 1 5245.14 5239.44 83.79 o -9 3 1 49380.93 50726.05 385.65 o -7 3 1 10826.96 10248.15 115.60 o -5 3 1 17690.29 18546.58 172.46 o -3 3 1 17875.82 17927.82 162.57 o -1 3 1 90486.68 96814.45 762.40 o 1 3 1 2368.80 1487.60 23.49 o 3 3 1 51848.32 55719.56 400.15 o 5 3 1 57978.13 61843.65 476.73 o 7 3 1 316.36 264.99 24.47 o 9 3 1 8264.46 7991.11 119.51 o 11 3 1 30873.89 31875.92 370.13 o 13 3 1 5776.58 6001.62 113.17 o 15 3 1 9.65 -40.38 33.27 o 17 3 1 842.86 796.21 85.27 o 19 3 1 9.86 -23.82 48.82 o -18 4 1 5726.30 5961.54 186.52 o -16 4 1 134.55 160.76 48.69 o -14 4 1 24573.88 24523.76 504.10 o -12 4 1 3126.93 3265.28 77.14 o -10 4 1 12545.37 12539.03 180.17 o -8 4 1 1381.90 1579.66 44.60 o -6 4 1 59828.73 59753.98 498.45 o -4 4 1 1117.33 859.67 30.36 o -2 4 1 27593.84 27215.85 232.92 o 0 4 1 11041.77 9432.01 86.81 o 2 4 1 20156.04 20976.76 180.31 o 4 4 1 567.44 359.43 19.77 o 6 4 1 1060.78 1251.99 38.27 o 8 4 1 13303.94 12581.42 162.46 o 10 4 1 223.11 208.48 27.52 o 12 4 1 2114.04 2252.78 100.42 o 14 4 1 17716.04 17515.21 278.07 o 16 4 1 131.11 201.62 53.05 o 18 4 1 1586.58 1628.05 208.03 o -19 5 1 1096.91 891.13 117.29 o -17 5 1 21.60 -22.60 52.72 o -15 5 1 195.47 261.34 47.12 o -13 5 1 5462.29 5461.98 132.46 o -11 5 1 1268.03 1299.57 47.04 o -9 5 1 4459.29 4394.15 70.16 o -7 5 1 1636.33 1764.71 46.23 o -5 5 1 11174.73 12087.07 131.67 o -3 5 1 3863.40 4024.64 61.53 o -1 5 1 2449.56 2515.02 71.54 o 1 5 1 25174.12 27668.70 203.58 o 3 5 1 582.22 725.09 30.19 o 5 5 1 4263.69 5048.00 77.88 o 7 5 1 16991.41 18446.52 190.57 o 9 5 1 20722.60 20760.07 223.37 o 11 5 1 180.88 238.39 63.60 o 13 5 1 1995.29 1997.20 89.79 o 15 5 1 895.78 989.07 117.55 o 17 5 1 1863.49 1817.38 136.85 o 19 5 1 2.41 -36.88 54.43 o -18 6 1 744.41 972.07 122.06 o -16 6 1 131.47 148.56 68.69 o -14 6 1 2961.19 2871.23 121.62 o -12 6 1 8285.66 8340.48 169.14 o -10 6 1 612.79 604.62 37.71 o -8 6 1 125.49 99.65 21.07 o -6 6 1 2223.23 2070.83 51.42 o -4 6 1 24878.85 25143.38 240.47 o -2 6 1 4139.92 3857.93 85.96 o 0 6 1 12416.57 11937.09 135.46 o 2 6 1 834.00 826.51 37.10 o 4 6 1 18155.37 17831.74 163.54 o 6 6 1 1197.07 1346.99 50.79 o 8 6 1 20969.41 21029.86 248.45 o 10 6 1 71.02 52.74 26.86 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6 8 1 3970.45 3853.88 166.14 o 8 8 1 62.47 43.66 30.13 o 10 8 1 4.97 -31.06 29.22 o 12 8 1 23.40 21.84 42.66 o 14 8 1 2.55 -21.39 47.73 o -13 9 1 1383.58 1444.88 104.70 o -11 9 1 6947.26 7246.54 191.78 o -9 9 1 11233.17 11169.33 194.34 o -7 9 1 5318.05 5204.98 127.42 o -5 9 1 2520.35 2356.76 90.94 o -3 9 1 9721.94 9733.24 165.62 o -1 9 1 5253.75 5322.33 133.40 o 1 9 1 8193.40 8499.09 223.91 o 3 9 1 2096.15 1894.97 87.42 o 5 9 1 2481.87 2698.74 79.85 o 7 9 1 4435.36 4871.47 108.52 o 9 9 1 282.04 251.91 46.06 o 11 9 1 891.41 993.45 80.07 o 13 9 1 184.68 196.72 57.71 o -12 10 1 460.49 466.66 72.77 o -10 10 1 67.26 57.87 49.10 o -8 10 1 1060.83 1146.17 76.87 o -6 10 1 11.52 -14.37 35.05 o -4 10 1 414.59 360.93 47.13 o -2 10 1 58.15 -2.66 39.31 o 0 10 1 2417.50 2364.98 112.49 o 2 10 1 162.11 115.44 38.15 o 4 10 1 7715.16 7434.69 152.98 o 6 10 1 264.46 181.94 54.16 o 8 10 1 363.48 213.73 56.62 o 10 10 1 751.63 839.67 69.89 o 12 10 1 2896.97 2602.52 126.71 o -9 11 1 479.29 557.42 66.79 o -7 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o 16 0 2 17934.41 17583.39 415.43 o 18 0 2 6538.34 6141.49 236.99 o 20 0 2 6097.80 5467.38 338.84 o -19 1 2 23.63 40.70 44.14 o -17 1 2 5206.15 5255.73 140.20 o -15 1 2 8554.31 8647.87 181.48 o -13 1 2 1004.39 1052.43 61.08 o -11 1 2 1753.16 1855.64 71.99 o -9 1 2 5042.31 5017.82 99.31 o -7 1 2 9482.22 9233.90 115.39 o -5 1 2 55985.69 58864.39 566.39 o -3 1 2 40355.79 42089.49 372.53 o -1 1 2 4373.60 4665.04 61.16 o 1 1 2 9.43 0.56 9.47 o 3 1 2 34764.99 36624.36 306.91 o 5 1 2 22.36 -14.29 12.51 o 7 1 2 1698.94 2001.08 51.23 o 9 1 2 2229.53 2089.78 57.89 o 11 1 2 312.17 266.54 30.44 o 13 1 2 7848.28 7792.36 160.13 o 15 1 2 1368.79 1354.00 82.98 o 17 1 2 301.72 254.03 55.98 o 19 1 2 317.98 278.97 64.71 o -20 2 2 1413.64 1297.76 113.92 o -18 2 2 439.68 397.68 72.88 o -16 2 2 69.72 143.33 35.43 o -14 2 2 27885.99 27789.18 375.15 o -12 2 2 3213.64 3116.85 144.45 o -10 2 2 9006.00 8804.90 132.54 o -8 2 2 80.65 77.95 17.02 o -6 2 2 2048.21 1410.48 33.94 o -4 2 2 276.56 265.67 13.41 o -2 2 2 70384.45 67360.50 721.44 o 0 2 2 16306.94 19158.26 167.25 o 2 2 2 538.08 354.30 17.85 o 4 2 2 4151.28 3041.98 46.41 o 6 2 2 30346.27 30982.51 302.34 o 8 2 2 1003.12 976.00 42.72 o 10 2 2 632.28 681.77 41.85 o 12 2 2 12248.20 11999.88 187.47 o 14 2 2 11.64 32.44 31.88 o 16 2 2 4396.48 4408.36 162.62 o 18 2 2 282.48 228.20 63.49 o 20 2 2 261.88 243.16 70.24 o -19 3 2 0.18 -61.58 44.14 o -17 3 2 7985.11 7597.20 173.66 o -15 3 2 739.31 664.91 57.95 o -13 3 2 118.52 103.85 25.90 o -11 3 2 1877.49 1858.72 76.80 o -9 3 2 4966.97 4918.57 77.50 o -7 3 2 5634.51 5808.93 85.06 o -5 3 2 333.30 648.41 21.16 o -3 3 2 2371.39 1387.66 78.25 o -1 3 2 1362.14 1441.55 30.72 o 1 3 2 10720.28 9103.11 102.12 o 3 3 2 3239.58 3894.49 53.74 o 5 3 2 28802.01 28817.69 229.51 o 7 3 2 989.37 986.61 41.76 o 9 3 2 18998.27 19036.07 218.80 o 11 3 2 1845.64 2099.24 96.17 o 13 3 2 11877.30 11297.49 264.19 o 15 3 2 6838.45 6869.67 189.17 o 17 3 2 1474.74 1688.54 116.63 o 19 3 2 2438.66 2445.61 149.55 o -18 4 2 2015.63 1701.19 140.43 o -16 4 2 611.01 424.77 121.01 o -14 4 2 5149.57 5135.04 115.46 o -12 4 2 20010.91 19510.59 267.44 o -10 4 2 12.74 19.58 16.99 o -8 4 2 6471.82 6417.95 87.66 o -6 4 2 478.71 550.14 52.20 o -4 4 2 0.72 23.02 23.18 o -2 4 2 843.30 727.49 32.44 o 0 4 2 1527.67 1704.48 53.11 o 2 4 2 1.63 9.31 7.99 o 4 4 2 48813.07 51557.28 384.25 o 6 4 2 3695.66 4239.20 68.09 o 8 4 2 9260.42 10096.54 169.38 o 10 4 2 472.71 361.03 44.23 o 12 4 2 8212.36 8135.77 173.99 o 14 4 2 484.68 492.14 62.99 o 16 4 2 408.43 542.59 71.35 o 18 4 2 183.88 237.41 95.60 o -19 5 2 85.89 3.08 61.35 o -17 5 2 2875.67 3378.53 177.74 o -15 5 2 1471.24 1576.95 139.23 o -13 5 2 9269.35 9630.73 193.18 o -11 5 2 11422.16 12023.22 183.59 o -9 5 2 4441.01 4131.03 76.24 o -7 5 2 6418.86 6226.98 84.60 o -5 5 2 162.16 168.68 16.91 o -3 5 2 12052.66 11345.16 110.90 o -1 5 2 2820.79 2680.42 46.20 o 1 5 2 33084.55 32918.82 295.14 o 3 5 2 1955.63 1983.61 59.19 o 5 5 2 15659.25 15304.04 186.27 o 7 5 2 4398.71 4406.37 82.52 o 9 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