#------------------------------------------------------------------------------ #$Date: 2020-09-05 08:14:30 +0300 (Sat, 05 Sep 2020) $ #$Revision: 255927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/35/2243588.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_2243588 _cell_angle_alpha 90.000 _cell_angle_beta 90.819 _cell_angle_gamma 90.000 _cell_length_a 19.9042 _cell_length_b 6.6243 _cell_length_c 10.5636 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.6198 _cod_data_source_file zq2257Isup2.hkl _cod_data_source_block I _shelx_title ' UrCl2 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 265.10 _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 4 0 0 3332.87 3503.66 38.78 o 6 0 0 5871.01 5508.12 60.61 o 8 0 0 5853.13 5600.55 74.52 o 10 0 0 4656.04 4604.08 75.36 o 12 0 0 46.47 69.65 10.64 o 14 0 0 12.56 4.86 10.81 o 16 0 0 115.90 158.89 19.77 o 18 0 0 5453.72 5618.94 126.57 o 20 0 0 2133.46 2222.54 89.57 o 22 0 0 894.53 902.84 48.30 o 24 0 0 3393.85 3436.95 97.34 o 26 0 0 156.35 198.88 56.22 o 28 0 0 156.38 124.77 44.48 o 30 0 0 1911.67 2126.33 100.77 o 32 0 0 586.72 676.77 107.39 o 3 1 0 4632.66 4248.47 96.62 o 5 1 0 6585.98 6086.52 65.18 o 7 1 0 48.12 73.25 6.30 o 9 1 0 924.05 983.51 23.00 o 11 1 0 665.02 631.03 14.68 o 13 1 0 1565.45 1519.97 23.55 o 15 1 0 961.80 925.70 22.84 o 17 1 0 1119.26 1083.95 33.04 o 19 1 0 678.80 669.35 27.13 o 21 1 0 112.17 98.59 19.38 o 23 1 0 58.12 54.96 22.62 o 25 1 0 1345.57 1334.93 49.00 o 27 1 0 330.08 253.60 35.35 o 29 1 0 31.48 72.38 38.80 o 31 1 0 29.51 -16.06 39.22 o 0 2 0 16016.58 15385.76 233.41 o 2 2 0 13777.33 12699.36 130.00 o 4 2 0 15888.92 15770.01 166.49 o 6 2 0 18630.59 19404.41 187.17 o 8 2 0 171.08 194.32 8.82 o 10 2 0 171.09 148.18 8.14 o 12 2 0 135.26 198.64 12.55 o 14 2 0 2.85 9.84 9.05 o 16 2 0 234.46 257.60 14.33 o 18 2 0 497.66 528.84 21.82 o 20 2 0 604.36 646.85 27.32 o 22 2 0 2287.54 2247.03 81.10 o 24 2 0 580.28 602.40 39.42 o 26 2 0 1.31 -22.29 28.70 o 28 2 0 3.40 38.31 31.11 o 30 2 0 1179.34 1072.57 98.90 o 1 3 0 3327.24 2991.85 39.44 o 3 3 0 17079.08 15895.61 180.35 o 5 3 0 8948.19 8607.57 94.78 o 7 3 0 3834.03 3392.08 37.72 o 9 3 0 349.33 315.03 10.16 o 11 3 0 44.85 74.73 8.87 o 13 3 0 171.50 182.68 11.31 o 15 3 0 257.94 257.27 14.49 o 17 3 0 697.91 755.94 31.95 o 19 3 0 589.14 527.24 28.05 o 21 3 0 54.93 67.94 21.07 o 23 3 0 485.89 465.08 37.96 o 25 3 0 907.70 835.10 45.67 o 27 3 0 1947.45 2135.56 104.30 o 29 3 0 952.84 903.27 72.56 o 0 4 0 489.37 499.81 22.48 o 2 4 0 334.31 281.06 13.50 o 4 4 0 2663.19 2730.64 40.13 o 6 4 0 2888.48 2899.45 45.64 o 8 4 0 170.99 198.47 9.98 o 10 4 0 318.04 340.91 20.53 o 12 4 0 121.01 139.00 13.81 o 14 4 0 66.64 78.13 13.58 o 16 4 0 20.84 26.75 14.13 o 18 4 0 0.94 -23.09 23.09 o 20 4 0 99.53 94.65 25.44 o 22 4 0 28.65 28.63 25.58 o 24 4 0 61.64 14.75 26.82 o 26 4 0 55.43 118.93 47.14 o 28 4 0 0.10 -44.81 44.81 o 1 5 0 2301.31 2140.59 57.34 o 3 5 0 8522.82 7755.76 140.53 o 5 5 0 2650.44 2510.51 51.23 o 7 5 0 2040.38 2046.31 34.06 o 9 5 0 315.33 308.12 14.24 o 11 5 0 153.29 174.89 15.12 o 13 5 0 71.77 75.88 17.68 o 15 5 0 490.19 558.58 27.35 o 17 5 0 122.22 150.44 21.73 o 19 5 0 433.19 435.21 35.34 o 21 5 0 10.18 -24.86 24.86 o 23 5 0 367.71 265.97 37.98 o 25 5 0 470.01 460.21 56.83 o 27 5 0 1305.96 1257.36 172.26 o 0 6 0 416.41 520.58 52.61 o 2 6 0 7036.07 6482.34 130.39 o 4 6 0 221.85 238.20 26.47 o 6 6 0 516.62 482.61 23.28 o 8 6 0 0.64 13.98 17.83 o 10 6 0 449.17 413.99 34.64 o 12 6 0 90.33 155.12 19.78 o 14 6 0 139.15 174.65 21.42 o 16 6 0 336.46 301.02 25.51 o 18 6 0 3.55 -10.10 24.82 o 20 6 0 354.46 373.12 33.63 o 22 6 0 498.72 473.92 55.30 o 24 6 0 130.42 158.87 48.41 o 26 6 0 159.62 112.07 47.19 o 1 7 0 20.07 45.12 24.56 o 3 7 0 501.17 456.79 34.65 o 5 7 0 2193.08 2256.50 84.82 o 7 7 0 110.25 150.28 21.16 o 9 7 0 953.59 1018.81 40.40 o 11 7 0 68.04 70.92 22.94 o 13 7 0 77.67 31.34 23.67 o 15 7 0 6.59 -8.19 19.25 o 17 7 0 12.20 32.65 21.16 o 19 7 0 13.97 -24.34 29.42 o 21 7 0 98.65 102.06 42.58 o 23 7 0 3.92 2.16 41.86 o 0 8 0 1723.83 1880.38 93.39 o 2 8 0 1862.51 1970.70 68.05 o 4 8 0 15.50 -23.29 23.29 o 6 8 0 0.94 -10.62 24.47 o 8 8 0 1111.53 1145.81 101.64 o 10 8 0 15.27 116.73 27.96 o 12 8 0 9.86 -14.45 36.93 o 14 8 0 109.01 82.91 30.07 o 16 8 0 13.78 -3.25 33.42 o 18 8 0 18.54 31.65 60.18 o 20 8 0 525.73 526.13 59.82 o 1 9 0 23.76 42.32 31.79 o 3 9 0 20.76 23.67 27.34 o 5 9 0 18.31 34.55 28.22 o 7 9 0 128.30 157.63 34.39 o 9 9 0 77.25 89.41 37.64 o 11 9 0 0.02 -8.17 45.84 o 13 9 0 3.64 -1.96 46.87 o 15 9 0 0.26 30.27 57.66 o 17 9 0 37.88 72.40 43.07 o 0 10 0 266.53 250.86 145.23 o 2 10 0 706.66 788.55 54.02 o 4 10 0 71.31 20.99 97.19 o 6 10 0 30.15 65.25 50.35 o 8 10 0 62.42 85.83 51.94 o 10 10 0 76.86 118.92 66.31 o -31 1 1 229.53 218.95 45.59 o -29 1 1 492.85 383.59 47.30 o -27 1 1 457.13 479.32 35.00 o -25 1 1 2223.70 2303.19 60.88 o -23 1 1 100.31 100.80 23.53 o -21 1 1 321.15 312.54 21.25 o -19 1 1 1270.90 1268.25 31.05 o -17 1 1 4163.07 4248.09 57.57 o -15 1 1 6606.04 6536.86 80.89 o -13 1 1 6912.52 7215.58 82.24 o -11 1 1 3008.86 3508.65 43.24 o -9 1 1 7117.33 7096.51 75.71 o -7 1 1 1681.30 1741.14 24.08 o -5 1 1 2721.90 2928.07 61.90 o -3 1 1 28928.06 28744.47 310.37 o 3 1 1 6136.50 6317.46 76.25 o 5 1 1 50403.87 52288.38 501.62 o 7 1 1 22767.85 23198.28 233.42 o 9 1 1 2606.35 2375.50 32.22 o 11 1 1 1.79 8.49 8.39 o 13 1 1 17.15 20.78 9.82 o 15 1 1 4131.02 4247.28 59.19 o 17 1 1 1051.31 996.34 27.62 o 19 1 1 722.89 768.83 25.65 o 21 1 1 238.71 224.19 21.59 o 23 1 1 619.60 619.39 32.79 o 25 1 1 112.74 80.51 24.38 o 27 1 1 1851.61 1809.68 65.31 o 29 1 1 1314.81 1384.45 84.45 o 31 1 1 50.24 27.29 40.81 o -30 2 1 0.95 -21.14 37.76 o -28 2 1 20.55 31.26 31.71 o -26 2 1 9.99 -28.65 28.65 o -24 2 1 772.10 695.23 40.72 o -22 2 1 1686.96 1655.66 49.51 o -20 2 1 1903.09 1959.25 46.34 o -18 2 1 895.06 852.81 25.59 o -16 2 1 336.38 328.18 16.76 o -14 2 1 162.76 222.68 12.89 o -12 2 1 4631.77 4593.85 58.40 o -10 2 1 5865.74 5863.65 63.26 o -8 2 1 405.66 479.70 12.19 o -6 2 1 1060.31 1022.73 17.46 o -4 2 1 3815.31 3610.34 37.69 o -2 2 1 5986.60 5624.55 60.11 o 0 2 1 363.80 271.48 8.77 o 2 2 1 15008.61 13805.43 156.28 o 4 2 1 18886.56 18565.36 205.70 o 6 2 1 6541.91 6972.18 86.66 o 8 2 1 6107.18 6096.87 65.38 o 10 2 1 807.12 702.43 15.87 o 12 2 1 6193.99 6122.30 70.20 o 14 2 1 832.94 833.58 21.30 o 16 2 1 633.36 622.71 20.53 o 18 2 1 37.47 63.98 12.83 o 20 2 1 924.88 943.58 35.11 o 22 2 1 688.33 758.56 38.92 o 24 2 1 713.31 679.70 40.78 o 26 2 1 246.49 251.05 34.22 o 28 2 1 2.23 30.85 31.11 o 30 2 1 213.44 263.79 44.37 o -29 3 1 231.44 333.05 57.05 o -27 3 1 58.60 -7.17 43.57 o -25 3 1 258.25 212.77 31.92 o -23 3 1 137.97 88.51 27.79 o -21 3 1 0.61 14.02 20.44 o -19 3 1 117.57 113.94 19.17 o -17 3 1 5.66 -15.64 15.64 o -15 3 1 3642.22 3636.33 65.53 o -13 3 1 254.77 318.99 16.47 o -11 3 1 1023.81 1101.60 20.75 o -9 3 1 2002.41 2061.72 27.95 o -7 3 1 129.90 165.17 9.50 o -5 3 1 695.02 788.53 15.89 o -3 3 1 1658.22 1666.33 26.72 o -1 3 1 612.03 584.72 16.53 o 1 3 1 4226.47 4216.26 49.45 o 3 3 1 5094.16 5542.44 66.56 o 5 3 1 14892.50 15110.13 170.43 o 7 3 1 1187.43 1437.16 21.93 o 9 3 1 3232.39 3261.95 43.32 o 11 3 1 0.11 6.97 8.83 o 13 3 1 582.19 605.80 17.73 o 15 3 1 87.81 58.26 12.19 o 17 3 1 223.13 238.66 18.30 o 19 3 1 659.89 715.58 42.87 o 21 3 1 577.78 559.50 26.95 o 23 3 1 117.38 114.57 24.16 o 25 3 1 10.19 -11.35 27.52 o 27 3 1 501.47 439.92 44.79 o 29 3 1 57.12 66.09 46.34 o -28 4 1 1.52 41.83 47.14 o -26 4 1 163.76 169.57 49.94 o -24 4 1 213.16 209.67 32.84 o -22 4 1 2332.19 2435.60 68.20 o -20 4 1 3019.89 2996.17 106.29 o -18 4 1 1838.65 1898.42 55.29 o -16 4 1 474.02 448.15 26.26 o -14 4 1 315.30 353.52 19.03 o -12 4 1 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1484.81 1405.25 40.67 o 1 5 1 2892.15 2797.33 58.68 o 3 5 1 620.18 627.55 21.02 o 5 5 1 2218.14 2115.91 36.41 o 7 5 1 694.87 601.68 24.29 o 9 5 1 0.15 20.10 13.58 o 11 5 1 97.46 120.31 14.96 o 13 5 1 29.17 18.83 14.92 o 15 5 1 76.42 94.74 21.00 o 17 5 1 629.39 594.40 29.53 o 19 5 1 332.85 302.82 29.44 o 21 5 1 103.73 110.05 40.78 o 23 5 1 8.72 2.37 30.64 o 25 5 1 296.10 314.01 67.73 o 27 5 1 13.28 -2.98 50.09 o -26 6 1 35.12 53.37 77.12 o -24 6 1 444.12 462.50 55.49 o -22 6 1 162.62 131.04 34.81 o -20 6 1 241.10 235.27 31.06 o -18 6 1 1991.59 1891.28 91.58 o -16 6 1 281.08 230.18 34.72 o -14 6 1 758.11 777.86 30.00 o -12 6 1 704.96 684.57 31.66 o -10 6 1 65.20 55.43 25.40 o -8 6 1 1029.41 989.47 48.06 o -6 6 1 11.31 55.28 16.41 o -4 6 1 1825.91 1645.24 47.46 o -2 6 1 512.05 539.04 32.35 o 0 6 1 6094.19 5730.56 118.64 o 2 6 1 1453.26 1332.85 42.41 o 4 6 1 42.25 56.48 15.62 o 6 6 1 3.31 0.57 16.14 o 8 6 1 496.95 516.04 23.11 o 10 6 1 2207.14 2096.54 51.16 o 12 6 1 2083.63 1977.73 47.04 o 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302.55 275.56 30.28 o -10 8 1 521.68 482.79 32.79 o -8 8 1 290.54 369.39 37.22 o -6 8 1 240.25 286.09 30.76 o -4 8 1 69.47 60.46 25.58 o -2 8 1 14.86 50.73 24.87 o 0 8 1 23.48 27.91 27.47 o 2 8 1 357.55 321.29 34.51 o 4 8 1 141.87 102.42 29.63 o 6 8 1 577.91 576.63 40.14 o 8 8 1 41.51 33.14 25.07 o 10 8 1 167.19 178.62 29.80 o 12 8 1 78.52 86.60 28.74 o 14 8 1 2.52 18.67 27.19 o 16 8 1 1.01 -4.46 33.18 o 18 8 1 18.72 38.60 41.48 o 20 8 1 91.05 49.63 46.85 o -17 9 1 520.50 585.96 98.74 o -15 9 1 276.95 206.13 75.68 o -13 9 1 266.46 283.25 78.56 o -11 9 1 4.07 48.29 65.59 o -9 9 1 21.51 21.20 36.09 o -7 9 1 258.74 368.69 39.93 o -5 9 1 2.35 14.93 28.12 o -3 9 1 420.15 490.19 37.17 o -1 9 1 760.08 780.68 49.64 o 1 9 1 336.19 328.04 40.08 o 3 9 1 532.73 576.48 51.05 o 5 9 1 280.63 259.53 36.54 o 7 9 1 1322.49 1257.37 60.65 o 9 9 1 37.37 80.90 59.10 o 11 9 1 52.15 107.95 46.99 o 13 9 1 118.39 134.66 50.16 o 15 9 1 450.18 505.32 60.16 o 17 9 1 10.98 93.86 36.61 o -10 10 1 32.69 -39.64 61.26 o -8 10 1 82.16 250.09 77.12 o -6 10 1 83.96 25.24 46.97 o -4 10 1 47.33 56.30 48.65 o -2 10 1 10.21 55.86 40.22 o 0 10 1 3.14 -28.51 38.56 o 2 10 1 76.88 180.28 105.35 o 4 10 1 315.68 277.15 46.76 o 6 10 1 40.70 13.13 47.27 o 8 10 1 46.37 67.06 49.48 o 10 10 1 20.51 -15.13 45.65 o -30 0 2 991.63 939.93 74.24 o -28 0 2 10.24 -29.89 41.04 o -26 0 2 878.40 795.73 62.38 o -24 0 2 1306.38 1238.05 60.61 o -22 0 2 175.00 161.05 24.45 o -20 0 2 1888.65 2011.51 56.96 o -18 0 2 8448.93 8510.69 157.90 o -16 0 2 15.30 18.18 12.95 o -14 0 2 749.72 720.27 25.20 o -12 0 2 7927.26 8007.23 126.63 o -10 0 2 13619.70 13408.70 204.40 o -8 0 2 33382.65 34871.27 571.96 o -6 0 2 18805.36 20094.51 384.65 o -4 0 2 62886.63 65722.95 2270.42 o -2 0 2 5934.04 5955.07 150.63 o 2 0 2 514.59 551.33 27.26 o 4 0 2 5615.52 5960.18 105.76 o 6 0 2 3780.82 3826.55 65.68 o 8 0 2 1540.65 1613.13 32.56 o 10 0 2 13440.87 12716.91 176.02 o 12 0 2 25171.64 26303.18 387.83 o 14 0 2 2566.51 2326.59 53.28 o 16 0 2 2710.36 2534.03 58.67 o 18 0 2 377.46 414.61 24.57 o 20 0 2 1774.24 1786.60 63.97 o 22 0 2 3842.85 3942.80 103.98 o 24 0 2 700.76 806.16 48.46 o 26 0 2 934.03 917.25 64.51 o 28 0 2 390.89 352.95 51.42 o 30 0 2 765.23 708.48 102.34 o -31 1 2 3.77 -36.65 36.65 o -29 1 2 36.18 -35.95 35.95 o -27 1 2 153.98 105.14 29.40 o -25 1 2 0.76 6.38 24.35 o -23 1 2 78.31 51.71 20.43 o -21 1 2 8.96 -0.80 15.91 o -19 1 2 71.15 66.92 14.01 o -17 1 2 165.37 166.60 12.93 o -15 1 2 2735.12 2803.67 41.46 o -13 1 2 2484.65 2364.32 37.59 o -11 1 2 992.28 1050.43 21.49 o -9 1 2 1276.48 1455.34 22.99 o -7 1 2 37.91 51.55 7.22 o -5 1 2 16306.51 16360.53 204.47 o -3 1 2 779.06 755.69 16.64 o -1 1 2 15.64 -5.48 6.16 o 1 1 2 722.24 648.93 21.71 o 3 1 2 4.20 10.86 7.36 o 5 1 2 4230.06 3994.34 51.32 o 7 1 2 112.41 120.07 8.35 o 9 1 2 4762.74 4755.92 57.10 o 11 1 2 607.78 558.00 15.26 o 13 1 2 4575.68 4674.06 55.75 o 15 1 2 101.33 123.63 17.57 o 17 1 2 788.82 811.09 21.90 o 19 1 2 3879.30 3849.28 62.96 o 21 1 2 464.79 517.96 26.83 o 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