#------------------------------------------------------------------------------ #$Date: 2016-09-06 13:38:36 +0300 (Tue, 06 Sep 2016) $ #$Revision: 186171 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/18/2241831.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_2241831 _cell_angle_alpha 90.000 _cell_angle_beta 97.128 _cell_angle_gamma 90.000 _cell_length_a 8.4470 _cell_length_b 9.8950 _cell_length_c 15.2540 _exptl_crystal_F_000 644.00 _reflns_d_resolution_high 0.7085 _cod_data_source_file zl2674Isup2.hkl _cod_data_source_block I _shelx_title ' CuCl2 in P2(1)/n (block blue)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.35 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 6 0 0 2.93 11.21 5.18 o 8 0 0 457.53 430.38 30.80 o 10 0 0 254.34 271.42 8.39 o 2 1 0 757.43 731.91 23.42 o 3 1 0 10458.84 9487.45 325.32 o 4 1 0 404.20 422.88 10.47 o 5 1 0 1407.26 1395.67 30.75 o 6 1 0 228.67 215.13 5.45 o 7 1 0 3940.84 3906.04 68.56 o 8 1 0 685.17 708.82 11.97 o 9 1 0 775.54 804.68 13.71 o 10 1 0 126.07 118.56 3.65 o 11 1 0 452.46 455.11 8.90 o 1 2 0 1238.10 1007.20 18.47 o 2 2 0 2780.19 2668.42 66.24 o 3 2 0 3373.97 3106.75 50.49 o 4 2 0 1885.31 1830.23 35.46 o 5 2 0 809.86 678.17 20.43 o 6 2 0 79.89 82.24 2.57 o 7 2 0 218.77 233.26 10.14 o 8 2 0 355.57 380.61 9.44 o 9 2 0 196.25 206.27 5.06 o 10 2 0 1219.52 1190.04 25.03 o 11 2 0 719.16 709.59 12.77 o 1 3 0 7190.93 7139.00 229.38 o 2 3 0 1488.97 1471.77 29.10 o 3 3 0 122.40 149.80 3.28 o 4 3 0 4669.96 4643.96 148.72 o 5 3 0 3640.96 3644.22 58.76 o 6 3 0 3435.79 3422.94 46.15 o 7 3 0 591.91 590.29 10.16 o 8 3 0 4022.05 4063.45 75.52 o 9 3 0 962.03 952.11 17.65 o 10 3 0 2397.40 2362.76 36.30 o 11 3 0 369.55 350.13 8.26 o 0 4 0 1966.47 2127.20 40.17 o 1 4 0 2900.45 2694.40 67.25 o 2 4 0 4702.77 4355.78 61.29 o 3 4 0 1853.48 1736.01 26.86 o 4 4 0 857.59 957.92 23.88 o 5 4 0 173.88 169.13 3.82 o 6 4 0 2665.04 2682.84 39.36 o 7 4 0 24.97 24.57 3.27 o 8 4 0 258.46 264.74 5.50 o 9 4 0 7.27 10.08 2.49 o 10 4 0 7.89 8.65 2.68 o 11 4 0 554.08 525.49 15.99 o 1 5 0 1029.06 912.91 28.98 o 2 5 0 942.62 990.38 19.96 o 3 5 0 1048.51 1284.37 23.04 o 4 5 0 8.59 13.22 1.52 o 5 5 0 4188.73 4441.81 152.21 o 6 5 0 562.40 571.07 10.44 o 7 5 0 1276.58 1305.11 19.38 o 8 5 0 28.62 32.88 2.58 o 9 5 0 1314.14 1354.16 19.96 o 10 5 0 0.66 3.34 2.70 o 11 5 0 2109.98 2015.20 31.67 o 0 6 0 1755.82 1745.24 44.15 o 1 6 0 6653.20 6974.79 155.92 o 2 6 0 8310.66 8272.12 289.69 o 3 6 0 2297.88 2324.78 141.28 o 4 6 0 1488.06 1552.76 40.22 o 5 6 0 555.10 578.97 11.44 o 6 6 0 97.69 123.13 5.02 o 7 6 0 0.68 6.99 1.93 o 8 6 0 275.53 274.93 6.16 o 9 6 0 80.30 80.40 3.79 o 10 6 0 904.69 910.63 16.46 o 1 7 0 1719.91 1751.74 33.49 o 2 7 0 673.35 719.78 14.94 o 3 7 0 167.87 184.94 7.26 o 4 7 0 2114.44 2193.05 36.12 o 5 7 0 3466.72 3568.99 59.60 o 6 7 0 1977.98 2096.93 35.65 o 7 7 0 63.99 67.43 2.87 o 8 7 0 320.31 328.37 7.42 o 9 7 0 203.75 205.96 5.56 o 10 7 0 1017.11 1022.75 18.95 o 0 8 0 9548.83 9881.01 224.17 o 1 8 0 2823.37 2990.96 68.92 o 2 8 0 40.72 39.18 2.61 o 3 8 0 2789.01 2939.55 74.48 o 4 8 0 1372.89 1428.34 38.79 o 5 8 0 193.01 217.85 9.79 o 6 8 0 107.19 106.53 3.71 o 7 8 0 107.08 111.88 4.13 o 8 8 0 246.53 244.76 5.80 o 9 8 0 7.42 8.36 3.02 o 1 9 0 159.12 175.23 4.95 o 2 9 0 710.55 725.09 37.27 o 3 9 0 3746.79 3870.31 167.33 o 4 9 0 313.16 316.06 8.79 o 5 9 0 2571.17 2817.27 50.94 o 6 9 0 824.94 840.89 15.40 o 7 9 0 3648.85 3778.13 71.87 o 8 9 0 244.26 267.81 7.21 o 9 9 0 1340.48 1337.70 25.82 o 0 10 0 4872.00 5115.14 166.27 o 1 10 0 515.95 546.14 12.25 o 2 10 0 10.11 11.22 2.61 o 3 10 0 0.89 2.63 2.22 o 4 10 0 2770.53 2930.05 44.18 o 5 10 0 102.15 109.91 4.66 o 6 10 0 82.04 76.03 3.61 o 7 10 0 66.72 58.39 4.37 o 8 10 0 69.95 60.15 4.59 o 1 11 0 538.97 603.16 13.95 o 2 11 0 29.16 38.57 2.65 o 3 11 0 120.24 128.71 6.77 o 4 11 0 1095.76 1099.13 27.92 o 5 11 0 449.18 434.22 12.37 o 6 11 0 295.46 276.74 9.89 o 7 11 0 123.93 119.18 5.90 o 1 12 0 3204.33 3330.66 110.19 o 2 12 0 693.06 666.71 19.57 o 3 12 0 1388.63 1440.13 40.77 o 4 12 0 6.55 3.31 3.84 o 5 12 0 990.80 979.31 19.76 o 6 12 0 133.79 129.78 5.64 o 1 13 0 22.86 23.17 3.47 o 2 13 0 90.29 90.32 5.13 o 3 13 0 643.39 632.43 12.30 o 4 13 0 474.13 478.72 15.37 o -11 0 1 1632.26 1616.39 38.39 o -9 0 1 1512.89 1433.20 29.88 o -7 0 1 2264.33 2499.71 119.48 o -5 0 1 5057.02 4840.94 78.60 o -3 0 1 6156.24 5314.28 164.92 o 3 0 1 1156.80 912.11 17.52 o 5 0 1 5744.57 6142.60 135.88 o 7 0 1 313.59 354.85 8.70 o 9 0 1 88.02 85.36 13.98 o 11 0 1 468.67 469.53 11.85 o -11 1 1 16.73 14.10 3.00 o -10 1 1 238.46 234.26 5.69 o -9 1 1 109.11 115.58 3.53 o -8 1 1 6228.84 5972.07 174.28 o -7 1 1 109.84 118.56 3.02 o -6 1 1 1336.87 1410.42 25.02 o -5 1 1 246.01 173.93 29.79 o -2 1 1 5108.26 4421.87 99.27 o -1 1 1 1267.03 1002.83 17.21 o 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3 1 3865.92 4004.19 58.24 o -6 3 1 3522.60 3559.06 76.43 o -5 3 1 5138.23 4941.19 72.09 o -4 3 1 9.16 20.11 9.86 o -3 3 1 378.22 291.95 5.72 o -2 3 1 203.46 175.15 6.51 o -1 3 1 383.73 403.74 15.38 o 0 3 1 5.53 6.33 1.35 o 1 3 1 80.00 107.94 4.23 o 2 3 1 1387.62 1430.62 22.85 o 3 3 1 2912.04 3056.90 66.28 o 4 3 1 3.00 10.05 1.05 o 5 3 1 2030.56 1956.73 40.19 o 6 3 1 1726.88 1802.81 30.77 o 7 3 1 1897.01 1947.67 62.93 o 8 3 1 33.71 38.34 2.33 o 9 3 1 1186.81 1238.19 32.82 o 10 3 1 1032.04 1015.43 15.77 o 11 3 1 2084.21 2001.81 68.19 o -11 4 1 146.86 146.30 5.11 o -10 4 1 522.33 505.59 10.34 o -9 4 1 1836.47 1875.18 29.80 o -8 4 1 49.93 57.27 7.51 o -7 4 1 734.98 770.70 13.86 o -6 4 1 25.65 27.27 1.72 o -5 4 1 2408.54 2415.17 41.18 o -4 4 1 4604.02 4842.29 77.32 o -3 4 1 455.20 444.99 7.38 o -2 4 1 779.11 697.84 12.33 o -1 4 1 26.69 53.01 1.54 o 0 4 1 460.79 371.56 8.39 o 1 4 1 991.88 795.94 13.40 o 2 4 1 1473.40 1375.65 22.56 o 3 4 1 9369.83 9210.70 126.99 o 4 4 1 1124.30 1081.40 16.73 o 5 4 1 2039.19 2065.87 30.68 o 6 4 1 287.95 316.12 6.63 o 7 4 1 9645.65 9870.84 218.35 o 8 4 1 122.14 116.58 3.21 o 9 4 1 86.96 85.17 5.11 o 10 4 1 60.25 53.59 3.41 o 11 4 1 824.78 801.51 15.52 o -11 5 1 37.00 37.02 3.70 o -10 5 1 1885.65 1898.00 34.60 o -9 5 1 365.41 348.75 6.66 o -8 5 1 111.78 131.97 5.43 o -7 5 1 226.18 254.87 5.22 o -6 5 1 3466.18 3554.49 56.71 o -5 5 1 1.43 2.13 1.21 o -4 5 1 1548.46 1598.72 27.54 o -3 5 1 249.45 302.71 5.52 o -2 5 1 5625.56 5365.57 430.53 o -1 5 1 50.08 48.79 5.58 o 0 5 1 2499.04 2460.40 126.10 o 1 5 1 693.91 636.77 17.18 o 2 5 1 720.91 836.23 17.93 o 3 5 1 664.46 723.33 15.93 o 4 5 1 67.15 74.96 5.25 o 5 5 1 109.46 124.81 18.79 o 6 5 1 698.17 710.80 11.59 o 7 5 1 0.16 4.33 1.75 o 8 5 1 819.02 789.43 13.64 o 9 5 1 49.77 45.80 2.76 o 10 5 1 3842.91 3839.41 57.14 o -10 6 1 402.23 403.87 8.61 o -9 6 1 2118.03 2144.50 43.82 o -8 6 1 4.11 2.43 2.53 o -7 6 1 785.83 814.04 14.92 o -6 6 1 344.08 368.86 7.59 o -5 6 1 156.30 144.90 3.89 o -4 6 1 751.28 764.24 17.34 o -3 6 1 7955.91 8433.98 133.74 o -2 6 1 3693.83 3588.82 98.59 o -1 6 1 2475.06 2392.13 127.72 o 0 6 1 3149.55 3216.76 80.02 o 1 6 1 6609.08 6599.08 216.11 o 2 6 1 5226.27 5418.51 106.79 o 3 6 1 5130.22 5218.22 84.27 o 4 6 1 731.55 797.46 14.17 o 5 6 1 1652.13 1784.26 51.89 o 6 6 1 116.43 127.53 3.51 o 7 6 1 841.71 882.84 13.16 o 8 6 1 84.96 86.06 3.31 o 9 6 1 104.39 101.50 5.05 o 10 6 1 86.43 88.73 4.48 o -10 7 1 1147.29 1132.15 19.78 o -9 7 1 334.19 337.22 7.10 o -8 7 1 75.47 84.21 3.78 o -7 7 1 1807.62 1912.33 29.38 o -6 7 1 1296.60 1366.76 25.17 o -5 7 1 3166.49 3215.28 65.50 o -4 7 1 10.58 9.27 1.37 o -3 7 1 5054.08 5238.14 144.31 o -2 7 1 1.45 7.59 2.48 o -1 7 1 3195.73 3159.27 70.74 o 0 7 1 417.52 400.40 12.90 o 1 7 1 1654.49 1715.11 33.04 o 2 7 1 1588.30 1687.93 72.56 o 3 7 1 19.80 24.63 1.51 o 4 7 1 1684.82 1723.05 49.77 o 5 7 1 1388.29 1455.73 21.00 o 6 7 1 585.14 562.46 15.48 o 7 7 1 2227.56 2268.47 34.21 o 8 7 1 1000.14 972.95 17.86 o 9 7 1 1410.47 1407.47 24.53 o 10 7 1 718.84 718.52 30.57 o -9 8 1 11.01 10.71 3.50 o -8 8 1 859.64 888.21 16.20 o -7 8 1 2837.46 2975.16 64.83 o -6 8 1 222.25 226.66 5.45 o -5 8 1 1386.43 1399.89 25.14 o -4 8 1 102.56 104.03 3.28 o -3 8 1 33.19 43.26 2.40 o -2 8 1 736.79 826.99 15.01 o -1 8 1 1727.75 1820.95 26.76 o 0 8 1 1413.32 1428.40 33.81 o 1 8 1 2348.61 2428.35 58.46 o 2 8 1 4878.42 5204.12 189.47 o 3 8 1 45.82 49.95 3.11 o 4 8 1 3965.41 4067.16 65.89 o 5 8 1 1109.49 1117.20 36.44 o 6 8 1 2626.62 2839.60 74.04 o 7 8 1 459.60 469.30 9.80 o 8 8 1 209.93 216.62 6.05 o 9 8 1 219.14 245.93 7.95 o -9 9 1 104.93 101.10 5.06 o -8 9 1 3341.93 3366.21 51.25 o -7 9 1 728.58 748.25 22.37 o -6 9 1 1986.70 2120.72 39.10 o -5 9 1 1115.55 1179.55 47.03 o -4 9 1 5164.04 5327.63 100.15 o -3 9 1 212.05 239.75 7.37 o -2 9 1 37.43 39.47 3.28 o -1 9 1 2005.72 1988.97 40.84 o 0 9 1 199.12 220.96 6.20 o 1 9 1 0.80 1.89 1.68 o 2 9 1 1985.25 2024.68 58.98 o 3 9 1 61.09 61.62 2.81 o 4 9 1 2725.87 2928.97 71.19 o 5 9 1 4.54 5.28 2.28 o 6 9 1 430.83 443.11 14.03 o 7 9 1 153.12 154.39 6.22 o 8 9 1 1859.23 1882.51 32.16 o -8 10 1 162.36 139.58 6.30 o -7 10 1 499.04 463.10 13.95 o -6 10 1 111.49 103.02 4.29 o -5 10 1 771.46 777.39 13.55 o -4 10 1 243.70 248.12 7.02 o -3 10 1 182.27 176.92 4.73 o -2 10 1 190.59 180.76 6.10 o -1 10 1 1751.29 1923.79 69.37 o 0 10 1 378.31 372.35 7.99 o 1 10 1 2256.42 2185.92 75.43 o 2 10 1 95.90 118.46 4.60 o 3 10 1 1289.90 1368.39 24.44 o 4 10 1 593.76 608.27 12.15 o 5 10 1 3576.50 3736.64 72.46 o 6 10 1 51.32 46.19 3.02 o 7 10 1 154.61 127.82 9.05 o 8 10 1 503.59 479.90 15.06 o -7 11 1 1069.14 1096.38 23.27 o -6 11 1 293.48 290.11 7.74 o -5 11 1 765.71 772.01 18.09 o -4 11 1 779.09 821.68 16.56 o -3 11 1 1285.20 1349.18 29.31 o -2 11 1 50.25 57.04 3.30 o -1 11 1 285.28 281.59 7.57 o 0 11 1 47.36 53.17 5.47 o 1 11 1 916.11 897.27 31.15 o 2 11 1 1370.39 1389.71 40.57 o 3 11 1 212.46 222.20 5.81 o 4 11 1 0.62 5.02 2.81 o 5 11 1 99.31 110.30 9.42 o 6 11 1 7.81 5.30 4.97 o 7 11 1 130.76 120.24 5.76 o -6 12 1 77.84 78.47 5.34 o -5 12 1 405.02 381.45 15.35 o -4 12 1 1302.11 1341.26 42.00 o -3 12 1 39.36 35.53 4.61 o -2 12 1 1740.93 1809.24 29.67 o -1 12 1 413.54 415.42 9.04 o 0 12 1 1144.85 1222.21 22.90 o 1 12 1 339.03 322.00 12.33 o 2 12 1 1607.13 1687.89 63.23 o 3 12 1 38.45 33.63 3.39 o 4 12 1 552.96 531.43 38.56 o 5 12 1 425.11 422.89 12.77 o -4 13 1 3.92 -1.16 4.80 o -3 13 1 1078.90 1105.51 27.46 o -2 13 1 1369.62 1348.08 25.31 o -1 13 1 107.78 101.42 9.08 o 0 13 1 1216.78 1227.37 27.29 o 1 13 1 130.91 129.88 4.74 o 2 13 1 237.32 225.54 6.64 o 3 13 1 310.90 308.24 7.70 o 4 13 1 230.72 251.38 14.50 o -10 0 2 386.49 383.38 10.57 o -8 0 2 537.81 512.06 12.07 o -6 0 2 1006.15 1016.48 24.87 o -4 0 2 1124.96 759.90 36.65 o -2 0 2 2878.65 2765.89 45.36 o 2 0 2 742.91 840.68 57.28 o 4 0 2 5764.25 5096.98 114.76 o 6 0 2 71.69 64.63 3.10 o 8 0 2 18.79 28.10 7.74 o 10 0 2 941.60 979.36 29.82 o -11 1 2 2.80 4.77 3.07 o -10 1 2 13.30 17.54 2.44 o -9 1 2 956.99 975.70 21.62 o 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5.41 5.86 2.87 o -11 3 2 375.10 382.79 7.45 o -10 3 2 418.32 417.51 8.95 o -9 3 2 8.66 13.30 2.26 o -8 3 2 2288.96 2311.19 42.50 o -7 3 2 40.03 56.59 4.21 o -6 3 2 2046.14 2049.61 28.32 o -5 3 2 2247.46 2377.42 39.84 o -4 3 2 3796.07 3791.36 54.33 o -3 3 2 9.18 11.37 1.09 o -2 3 2 947.70 904.51 14.09 o -1 3 2 190.48 132.56 2.55 o 0 3 2 112.73 68.30 4.24 o 1 3 2 6669.72 6698.65 181.91 o 2 3 2 3370.24 3429.44 73.22 o 3 3 2 379.10 329.66 7.93 o 4 3 2 45.95 32.95 1.53 o 5 3 2 529.35 496.60 8.67 o 6 3 2 3.04 4.80 1.51 o 7 3 2 516.02 473.30 74.24 o 8 3 2 122.58 124.86 3.53 o 9 3 2 27.79 28.68 3.44 o 10 3 2 862.54 850.85 13.71 o 11 3 2 10.99 13.28 3.43 o -11 4 2 29.45 34.05 3.74 o -10 4 2 1361.20 1386.43 21.62 o -9 4 2 52.89 52.51 2.79 o -8 4 2 453.87 482.68 14.54 o -7 4 2 3.65 3.77 1.54 o -6 4 2 2789.72 2759.39 46.10 o -5 4 2 96.17 122.97 6.73 o -4 4 2 1050.19 1006.08 20.34 o -3 4 2 719.78 829.25 16.54 o -2 4 2 1693.95 1534.50 26.86 o -1 4 2 827.81 782.57 14.41 o 0 4 2 1570.14 1440.61 33.86 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