#------------------------------------------------------------------------------ #$Date: 2022-04-25 12:10:03 +0300 (Mon, 25 Apr 2022) $ #$Revision: 274663 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/50/01/3500122.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500122 _cell_angle_alpha 82.991 _cell_angle_beta 79.282 _cell_angle_gamma 74.526 _cell_length_a 8.5479 _cell_length_b 9.6849 _cell_length_c 11.5653 _exptl_crystal_F_000 588.00 _reflns_d_resolution_high 0.7528 _cod_data_source_file cd7atp.fcf _cod_data_source_block cd7atp _shelx_title ' CdI2(C5H5N5)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 271.15 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 1 0 0 253.52 267.94 14.22 o 2 0 0 1256.70 1221.16 27.98 o 3 0 0 22555.67 23894.52 252.13 o 4 0 0 3424.87 3459.52 66.88 o 5 0 0 201.69 233.26 25.52 o 6 0 0 70.23 71.79 16.82 o 7 0 0 526.62 562.19 44.70 o 8 0 0 332.85 301.97 34.89 o 9 0 0 142.56 101.22 27.23 o 10 0 0 8.03 26.03 20.27 o -10 1 0 1.52 24.25 47.37 o -9 1 0 507.03 601.45 54.81 o -8 1 0 29.80 17.51 17.89 o -7 1 0 384.58 393.13 38.08 o -6 1 0 1.66 13.54 13.01 o -5 1 0 892.18 875.03 38.99 o -4 1 0 593.49 587.04 29.14 o -3 1 0 13922.66 14418.26 125.84 o -2 1 0 697.06 663.25 24.39 o -1 1 0 8343.28 8917.51 69.57 o 0 1 0 10197.63 10181.14 64.11 o 1 1 0 8603.27 8715.69 70.88 o 2 1 0 20682.12 20405.28 97.52 o 3 1 0 14385.78 14548.55 116.85 o 4 1 0 7510.62 7868.18 99.26 o 5 1 0 247.46 204.33 23.65 o 6 1 0 162.49 131.14 20.02 o 7 1 0 2175.35 2043.80 69.30 o 8 1 0 187.78 206.00 28.47 o 9 1 0 117.44 114.52 30.67 o 10 1 0 41.84 50.78 21.88 o -9 2 0 240.71 263.20 46.20 o -8 2 0 5.41 -10.24 18.18 o -7 2 0 348.57 329.62 35.70 o -6 2 0 379.04 298.42 33.02 o -5 2 0 37.95 46.27 14.10 o -4 2 0 257.76 229.43 24.15 o -3 2 0 4069.02 3965.64 56.66 o -2 2 0 435.61 466.30 17.72 o -1 2 0 18023.02 18282.71 127.47 o 0 2 0 24588.86 25761.83 218.71 o 1 2 0 7417.26 6949.81 52.94 o 2 2 0 25349.32 26066.53 122.79 o 3 2 0 2368.39 2259.81 36.73 o 4 2 0 9697.08 10221.45 111.63 o 5 2 0 3861.32 3689.58 82.69 o 6 2 0 1950.94 1854.60 84.16 o 7 2 0 3046.15 3170.24 83.91 o 8 2 0 0.11 1.08 13.12 o 9 2 0 231.50 189.04 29.63 o 10 2 0 54.15 76.13 24.78 o 11 2 0 20.09 -18.13 33.08 o -9 3 0 214.22 197.12 41.55 o -8 3 0 30.83 15.72 32.77 o -7 3 0 426.52 346.14 50.72 o -6 3 0 14.62 15.41 17.25 o -5 3 0 1.09 -0.15 11.07 o -4 3 0 16.51 14.39 7.72 o -3 3 0 2295.45 2306.88 45.86 o -2 3 0 246.00 220.01 16.44 o -1 3 0 20318.18 20850.10 159.98 o 0 3 0 10440.15 10925.72 128.72 o 1 3 0 588.53 544.39 17.27 o 2 3 0 31897.97 31514.63 149.98 o 3 3 0 409.86 405.32 17.83 o 4 3 0 4523.30 4549.55 61.92 o 5 3 0 3118.12 3226.33 54.68 o 6 3 0 2756.58 2737.98 70.89 o 7 3 0 927.94 1040.34 47.43 o 8 3 0 9.63 16.08 13.29 o 9 3 0 385.07 354.01 48.43 o 10 3 0 107.07 118.29 23.79 o -8 4 0 93.84 72.59 30.57 o -7 4 0 755.75 660.04 71.62 o -6 4 0 119.56 96.52 26.87 o -5 4 0 1.37 1.75 14.18 o -4 4 0 1.84 24.21 14.28 o -3 4 0 742.59 735.81 35.60 o -2 4 0 143.72 128.09 19.43 o -1 4 0 8825.46 8771.76 171.51 o 0 4 0 220.22 262.10 24.10 o 1 4 0 1851.07 1781.79 29.29 o 2 4 0 19109.95 18710.05 122.05 o 3 4 0 3789.32 3588.75 55.07 o 4 4 0 21.20 17.86 7.03 o 5 4 0 1690.46 1597.61 41.51 o 6 4 0 6977.37 7143.82 115.18 o 7 4 0 301.25 250.21 28.58 o 8 4 0 35.35 42.19 15.46 o 9 4 0 1229.56 1394.86 76.57 o 10 4 0 18.50 -6.74 31.96 o -8 5 0 38.05 42.41 29.72 o -7 5 0 784.21 788.94 81.47 o -6 5 0 348.14 344.89 57.05 o -5 5 0 213.96 203.30 38.52 o -4 5 0 333.26 344.56 41.76 o -3 5 0 384.23 416.64 77.12 o -2 5 0 841.81 801.82 40.54 o -1 5 0 7194.48 7098.92 114.66 o 0 5 0 47.82 51.40 13.36 o 1 5 0 1147.74 946.74 22.70 o 2 5 0 8668.24 8887.52 80.27 o 3 5 0 4597.18 4529.62 67.54 o 4 5 0 1369.86 1185.90 36.21 o 5 5 0 363.15 337.78 25.58 o 6 5 0 6159.87 6598.20 112.73 o 7 5 0 1.01 2.12 11.19 o 8 5 0 152.03 129.82 22.56 o 9 5 0 661.81 608.46 65.06 o 10 5 0 0.23 22.18 25.82 o -7 6 0 457.22 528.12 68.73 o -6 6 0 392.11 283.57 45.15 o -5 6 0 414.41 429.52 58.17 o -4 6 0 30.88 39.88 19.97 o -3 6 0 1876.56 1865.90 115.13 o -2 6 0 375.03 352.78 40.01 o -1 6 0 1165.21 1105.90 57.65 o 0 6 0 290.67 314.60 32.85 o 1 6 0 7087.72 7119.25 84.24 o 2 6 0 839.17 752.87 24.16 o 3 6 0 1201.15 1115.47 34.61 o 4 6 0 1614.50 1513.11 50.24 o 5 6 0 1077.53 1058.19 38.27 o 6 6 0 2384.82 2524.99 83.55 o 7 6 0 141.33 135.36 24.81 o 8 6 0 765.30 895.94 79.07 o 9 6 0 618.14 692.57 73.79 o 10 6 0 28.01 23.90 20.55 o -6 7 0 338.49 362.40 57.02 o -5 7 0 296.17 269.62 44.54 o -4 7 0 0.19 -14.05 14.05 o -3 7 0 1252.82 1306.14 65.67 o -2 7 0 6.23 22.82 16.93 o -1 7 0 380.47 329.86 55.93 o 0 7 0 1390.28 1289.71 54.68 o 1 7 0 980.09 861.69 66.28 o 2 7 0 23.45 35.58 12.52 o 3 7 0 66.89 53.33 10.72 o 4 7 0 1578.75 1650.72 42.85 o 5 7 0 1492.25 1584.48 67.08 o 6 7 0 1439.80 1475.41 59.28 o 7 7 0 131.59 145.63 27.30 o 8 7 0 1377.22 1612.13 72.19 o 9 7 0 153.22 159.58 31.51 o 10 7 0 16.04 -1.23 31.95 o -6 8 0 170.18 119.72 55.51 o -5 8 0 690.40 740.55 84.12 o -4 8 0 237.29 234.09 43.16 o -3 8 0 431.98 491.19 51.56 o -2 8 0 344.81 327.18 39.49 o -1 8 0 1764.12 1775.03 95.63 o 0 8 0 786.54 804.97 57.22 o 1 8 0 373.64 352.99 42.52 o 2 8 0 143.46 189.41 26.12 o 3 8 0 115.49 173.33 35.84 o 4 8 0 60.81 53.40 16.74 o 5 8 0 1696.03 1718.34 71.22 o 6 8 0 1.90 11.65 12.73 o 7 8 0 44.85 27.27 18.23 o 8 8 0 1069.82 1306.04 67.94 o 9 8 0 3.82 -20.89 20.89 o -5 9 0 192.40 179.95 61.55 o -4 9 0 524.35 672.40 79.52 o -3 9 0 0.65 27.49 20.50 o -2 9 0 63.87 72.38 23.19 o -1 9 0 1345.99 1511.19 70.98 o 0 9 0 23.11 36.69 15.66 o 1 9 0 10.36 15.19 15.21 o 2 9 0 141.41 157.86 25.20 o 3 9 0 33.69 10.41 14.93 o 4 9 0 25.73 43.77 18.13 o 5 9 0 403.14 476.55 56.38 o 6 9 0 6.85 86.64 41.79 o 7 9 0 279.57 223.69 31.76 o 8 9 0 623.87 676.56 78.84 o 9 9 0 10.48 -8.23 29.48 o -4 10 0 323.75 280.21 70.56 o -3 10 0 21.16 28.08 28.17 o -2 10 0 2.46 19.94 18.09 o -1 10 0 779.78 754.38 81.79 o 0 10 0 2.33 4.20 15.83 o 1 10 0 55.72 43.89 19.37 o 2 10 0 251.46 234.77 65.85 o 3 10 0 13.39 7.59 23.84 o 4 10 0 44.25 65.33 24.70 o 5 10 0 162.05 176.42 34.39 o 6 10 0 47.59 61.69 23.98 o -2 11 0 30.19 62.43 23.52 o -1 11 0 407.51 444.95 50.81 o 0 11 0 86.83 79.99 30.16 o 1 11 0 178.64 175.72 40.22 o 2 11 0 241.10 270.44 68.88 o 3 11 0 93.10 108.84 57.30 o 4 11 0 29.08 40.18 24.86 o 5 11 0 1.17 -2.82 20.94 o 6 11 0 23.81 46.82 33.44 o 0 12 0 96.63 59.61 36.26 o 1 12 0 219.48 261.78 57.97 o 2 12 0 6.48 40.76 37.54 o 3 12 0 64.59 90.72 28.50 o 4 12 0 12.13 5.13 37.84 o 5 12 0 8.89 -24.40 24.40 o 6 12 0 95.95 104.67 50.18 o -5 -12 1 148.28 220.71 62.78 o -4 -12 1 27.81 41.39 30.91 o -3 -12 1 211.51 264.27 74.05 o -2 -12 1 80.93 103.24 50.90 o -1 -12 1 16.34 -17.72 32.77 o -7 -11 1 34.28 36.15 35.33 o -6 -11 1 471.88 618.60 69.37 o -5 -11 1 32.43 7.13 22.58 o -4 -11 1 0.23 -20.16 20.16 o -3 -11 1 801.23 855.72 85.74 o -2 -11 1 0.57 5.33 24.43 o -1 -11 1 2.79 3.67 23.38 o 0 -11 1 107.30 115.55 35.50 o 1 -11 1 30.42 68.52 47.01 o 2 -11 1 3.06 5.12 36.87 o 3 -11 1 7.57 0.41 42.20 o -8 -10 1 60.69 93.71 37.07 o -6 -10 1 519.11 461.84 57.46 o -5 -10 1 55.82 54.06 34.51 o -4 -10 1 256.20 320.63 51.41 o -3 -10 1 1643.24 1655.94 92.02 o -2 -10 1 173.79 157.59 36.29 o -1 -10 1 38.95 64.55 27.70 o 0 -10 1 563.93 495.30 62.70 o 1 -10 1 162.18 176.00 28.21 o 2 -10 1 3.28 33.52 20.12 o 3 -10 1 8.46 25.52 21.14 o 4 -10 1 20.59 -5.74 34.31 o -9 -9 1 7.04 59.18 23.54 o -8 -9 1 51.16 118.31 26.58 o -7 -9 1 98.28 146.22 27.19 o -6 -9 1 664.98 790.91 72.71 o -5 -9 1 44.41 27.92 22.84 o -4 -9 1 527.98 648.02 66.19 o -3 -9 1 1169.74 1069.76 69.66 o -2 -9 1 475.91 474.95 94.79 o -1 -9 1 1448.88 1309.95 79.30 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1059.38 57.04 o 3 -7 1 2293.11 2350.07 97.86 o 4 -7 1 37.28 25.06 17.57 o 5 -7 1 4.26 15.87 18.92 o 6 -7 1 168.13 138.61 37.83 o -10 -6 1 121.19 182.29 36.70 o -9 -6 1 30.91 2.99 26.26 o -8 -6 1 32.39 29.20 16.86 o -7 -6 1 213.91 195.66 30.55 o -6 -6 1 73.25 67.02 16.94 o -5 -6 1 935.28 961.10 32.99 o -4 -6 1 6014.83 6380.80 80.94 o -3 -6 1 138.14 132.86 14.93 o -2 -6 1 1784.82 1715.70 36.90 o -1 -6 1 4991.61 4700.15 80.98 o 0 -6 1 5860.39 5641.47 133.84 o 1 -6 1 1204.57 1104.20 48.25 o 2 -6 1 0.30 7.12 16.59 o 3 -6 1 6166.02 6277.80 128.29 o 4 -6 1 208.73 175.45 27.35 o 5 -6 1 152.12 125.26 30.72 o 6 -6 1 439.34 533.78 67.29 o 7 -6 1 2.90 -3.19 22.52 o -10 -5 1 218.27 190.24 34.83 o -9 -5 1 41.55 37.95 21.34 o -8 -5 1 73.11 39.17 20.92 o -7 -5 1 19.14 -9.83 23.87 o -6 -5 1 470.87 434.72 41.32 o -5 -5 1 3671.73 3803.29 62.74 o -4 -5 1 3571.27 3507.48 56.50 o -3 -5 1 348.12 413.04 22.81 o -2 -5 1 8046.11 8197.10 122.25 o -1 -5 1 1185.13 1127.79 36.87 o 0 -5 1 9493.25 10011.61 128.66 o 1 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1 4473.74 4228.69 60.83 o -3 -3 1 1342.43 1233.05 27.49 o -2 -3 1 6473.05 6535.25 69.43 o -1 -3 1 3963.23 3988.47 41.60 o 0 -3 1 106.82 90.56 9.22 o 1 -3 1 8360.52 8370.97 120.46 o 2 -3 1 16595.66 17518.74 119.96 o 3 -3 1 267.59 254.76 19.72 o 4 -3 1 181.14 170.45 17.68 o 5 -3 1 6892.50 7005.89 134.65 o 6 -3 1 69.70 66.15 22.72 o 7 -3 1 17.30 16.94 24.12 o 8 -3 1 511.33 604.08 70.47 o 9 -3 1 138.81 143.09 35.40 o -10 -2 1 39.19 19.85 20.90 o -9 -2 1 0.08 6.46 14.82 o -8 -2 1 448.49 417.28 45.81 o -7 -2 1 1738.82 1732.76 75.57 o -6 -2 1 1350.27 1281.38 49.20 o -5 -2 1 323.46 341.54 29.78 o -4 -2 1 4230.98 4217.78 61.75 o -3 -2 1 6067.61 6323.56 63.49 o -2 -2 1 3750.63 3788.25 39.57 o -1 -2 1 38.26 27.49 7.42 o 0 -2 1 240.74 265.71 28.68 o 1 -2 1 195.73 224.91 13.29 o 2 -2 1 19785.01 20410.22 121.73 o 3 -2 1 19.31 26.73 7.46 o 4 -2 1 449.54 423.67 25.21 o 5 -2 1 10406.19 10685.29 152.12 o 6 -2 1 1226.36 1343.90 85.16 o 7 -2 1 91.43 81.12 19.75 o 8 -2 1 312.73 338.39 48.81 o 9 -2 1 321.66 325.42 54.36 o -10 -1 1 82.42 68.20 23.28 o -9 -1 1 3.06 6.90 14.76 o -8 -1 1 172.18 174.97 26.68 o -7 -1 1 3401.00 3248.32 107.00 o -6 -1 1 11.87 6.92 10.16 o -5 -1 1 143.11 128.37 18.48 o -4 -1 1 11096.05 11377.64 121.77 o -3 -1 1 17.57 24.38 6.28 o -2 -1 1 3339.61 3516.79 35.39 o -1 -1 1 11.53 -3.64 3.64 o 0 -1 1 3469.56 3193.87 102.98 o 1 -1 1 4283.64 4156.63 39.18 o 2 -1 1 47419.19 49796.77 276.27 o 3 -1 1 3266.77 3411.78 47.28 o 4 -1 1 8721.54 8944.77 112.63 o 5 -1 1 6942.47 7209.26 112.31 o 6 -1 1 2572.12 2630.97 73.62 o 7 -1 1 1484.41 1412.66 58.91 o 8 -1 1 102.02 120.05 22.85 o 9 -1 1 449.29 448.38 46.97 o 10 -1 1 35.70 144.23 79.22 o -10 0 1 226.39 260.95 34.03 o -9 0 1 498.80 481.59 43.82 o -8 0 1 9.10 21.88 14.15 o -7 0 1 2943.42 2956.87 75.38 o -6 0 1 885.60 890.31 52.24 o -5 0 1 3669.85 3740.26 88.38 o -4 0 1 14554.28 15670.15 148.02 o -3 0 1 356.04 386.01 21.46 o -2 0 1 5560.32 5980.98 45.85 o -1 0 1 1172.63 1280.21 17.03 o 0 0 1 7.03 -3.57 3.57 o 1 0 1 8051.57 8206.34 53.87 o 2 0 1 1924.63 1980.67 26.29 o 3 0 1 541.35 512.40 22.35 o 4 0 1 15645.49 16506.40 151.66 o 5 0 1 2350.50 2225.33 119.33 o 6 0 1 418.48 421.47 35.98 o 7 0 1 3736.38 3933.50 155.29 o 8 0 1 55.78 60.28 17.61 o 9 0 1 445.87 420.04 45.13 o 10 0 1 91.88 59.21 31.50 o -10 1 1 36.32 131.09 46.80 o -9 1 1 281.46 242.24 36.47 o -8 1 1 439.77 393.08 37.03 o -7 1 1 959.29 956.73 47.17 o -6 1 1 1093.84 995.08 180.76 o -5 1 1 7104.83 7476.02 146.61 o -4 1 1 2122.23 2005.33 53.52 o -3 1 1 1640.25 1657.57 32.39 o -2 1 1 12510.46 13716.30 84.66 o -1 1 1 213.98 190.81 8.23 o 0 1 1 3287.68 3603.79 30.22 o 1 1 1 787.54 681.55 13.52 o 2 1 1 386.25 400.52 12.75 o 3 1 1 2041.45 2024.59 41.95 o 4 1 1 17690.13 18215.71 152.20 o 5 1 1 72.78 63.88 13.95 o 6 1 1 29.68 57.21 14.22 o 7 1 1 3561.04 3744.62 93.43 o 8 1 1 1026.66 1015.04 55.43 o 9 1 1 73.83 67.60 20.43 o 10 1 1 196.03 211.20 36.23 o -9 2 1 316.65 302.89 51.57 o -8 2 1 676.80 585.69 68.54 o -7 2 1 91.44 85.15 20.05 o -6 2 1 380.67 403.59 33.68 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