#------------------------------------------------------------------------------ #$Date: 2021-09-22 04:45:40 +0300 (Wed, 22 Sep 2021) $ #$Revision: 269239 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108871.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_2108871 _cell_angle_alpha 90.000 _cell_angle_beta 102.911 _cell_angle_gamma 90.000 _cell_length_a 27.8842 _cell_length_b 10.1943 _cell_length_c 12.4564 _exptl_crystal_F_000 2104.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file xk5082NNBiCl_1_295Ksup2.hkl _cod_data_source_block NNBiCl_1_295K _shelx_title ' nnbicl_1_295k in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 722.93 _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 447028.31 443329.81 5338.86 o 6 0 0 76906.72 76994.47 807.55 o 8 0 0 193501.86 191291.52 1823.93 o 10 0 0 2808.40 3003.19 78.43 o 12 0 0 336873.66 333300.19 2465.05 o 14 0 0 76487.27 76597.17 682.33 o 16 0 0 172314.94 171318.98 1362.96 o 18 0 0 16815.94 17437.10 372.60 o 20 0 0 74603.07 77012.22 2191.68 o 22 0 0 15881.76 16306.23 382.70 o 24 0 0 52250.39 55132.36 2310.36 o 26 0 0 16451.83 16394.01 642.65 o 28 0 0 12754.35 13261.02 367.45 o 30 0 0 3021.08 3141.77 185.05 o 32 0 0 9636.25 9733.38 495.37 o 3 1 0 15656.06 16384.17 170.08 o 5 1 0 15370.50 15401.52 291.56 o 7 1 0 3151.89 3035.90 94.73 o 9 1 0 26988.02 27199.86 260.23 o 11 1 0 61015.70 61349.74 553.13 o 13 1 0 11753.87 11597.60 242.26 o 15 1 0 55429.41 55890.81 564.44 o 17 1 0 3899.73 3808.65 91.30 o 19 1 0 4773.57 5022.72 140.02 o 21 1 0 11108.19 11295.41 218.17 o 23 1 0 5302.37 5662.46 157.70 o 25 1 0 127.00 108.86 50.71 o 27 1 0 4261.42 4619.49 151.04 o 29 1 0 1643.77 1621.99 119.04 o 31 1 0 1820.81 1882.26 127.31 o 33 1 0 45.51 0.00 74.00 o 0 2 0 278265.44 272033.97 2161.50 o 2 2 0 490.96 428.34 22.50 o 4 2 0 197820.88 198846.20 1104.37 o 6 2 0 14665.05 15003.44 148.31 o 8 2 0 228926.56 226060.19 1448.12 o 10 2 0 12386.18 12139.09 245.55 o 12 2 0 188527.03 187110.17 1760.62 o 14 2 0 318.02 504.05 53.97 o 16 2 0 54311.28 53642.85 535.83 o 18 2 0 5729.03 5719.71 120.84 o 20 2 0 20485.78 21129.43 383.73 o 22 2 0 13431.02 13371.35 245.74 o 24 2 0 32395.13 33892.18 521.66 o 26 2 0 5838.08 5355.36 208.05 o 28 2 0 24221.03 25024.68 453.80 o 30 2 0 4089.56 3941.12 180.94 o 32 2 0 5053.99 5048.40 208.54 o 1 3 0 2352.55 3057.12 81.97 o 3 3 0 100652.16 99886.72 563.69 o 5 3 0 25155.59 25235.29 186.05 o 7 3 0 134551.94 135673.38 683.35 o 9 3 0 77134.69 75552.51 453.56 o 11 3 0 86534.09 83246.33 565.99 o 13 3 0 16007.65 15715.99 187.33 o 15 3 0 56788.01 58117.39 512.44 o 17 3 0 1535.40 1857.12 95.37 o 19 3 0 48672.14 48832.94 474.95 o 21 3 0 2781.05 3056.33 154.22 o 23 3 0 40913.05 41193.23 1737.10 o 25 3 0 314.04 437.66 93.84 o 27 3 0 30797.88 32144.32 540.43 o 29 3 0 46.56 48.44 78.41 o 31 3 0 16410.91 16675.67 412.52 o 0 4 0 190.36 357.61 25.77 o 2 4 0 10608.58 10401.27 104.58 o 4 4 0 5421.41 5771.32 77.84 o 6 4 0 8544.08 8902.72 186.43 o 8 4 0 1880.48 2139.33 42.46 o 10 4 0 7801.31 7611.43 95.56 o 12 4 0 923.02 977.45 43.81 o 14 4 0 7765.18 7883.81 129.26 o 16 4 0 1021.03 1241.39 92.97 o 18 4 0 1887.12 1853.93 91.96 o 20 4 0 1925.05 1763.04 104.25 o 22 4 0 1010.22 1147.15 108.86 o 24 4 0 1387.64 1309.87 103.28 o 26 4 0 27.96 37.27 73.98 o 28 4 0 257.09 271.57 80.05 o 30 4 0 2273.85 1944.66 130.23 o 1 5 0 47783.20 48058.14 318.17 o 3 5 0 93761.53 93857.05 552.70 o 5 5 0 45963.41 46683.43 322.68 o 7 5 0 41935.87 41263.12 302.50 o 9 5 0 12378.77 12738.14 122.03 o 11 5 0 18779.89 18510.69 319.00 o 13 5 0 15080.40 14598.45 187.31 o 15 5 0 84099.08 82746.84 705.97 o 17 5 0 19169.13 18706.88 279.54 o 19 5 0 95142.59 95102.17 829.25 o 21 5 0 4375.06 4523.58 183.49 o 23 5 0 25041.71 24849.02 452.59 o 25 5 0 177.46 149.34 76.86 o 27 5 0 18379.33 18201.04 403.39 o 29 5 0 239.75 196.97 98.71 o 0 6 0 29600.81 28539.08 404.40 o 2 6 0 18335.70 18409.07 172.76 o 4 6 0 44490.46 44460.44 321.54 o 6 6 0 14920.71 14595.46 158.06 o 8 6 0 29814.12 29450.53 253.74 o 10 6 0 3010.04 3033.47 74.88 o 12 6 0 23820.70 23728.21 258.63 o 14 6 0 286.36 254.94 43.04 o 16 6 0 34351.57 33627.14 491.16 o 18 6 0 266.61 286.92 52.77 o 20 6 0 15414.94 15460.21 272.68 o 22 6 0 234.50 183.39 72.97 o 24 6 0 7664.99 8009.77 257.18 o 26 6 0 226.80 185.47 80.80 o 28 6 0 7944.49 7969.84 374.66 o 1 7 0 13337.38 12858.38 184.03 o 3 7 0 50657.05 50327.97 364.61 o 5 7 0 7706.00 7742.51 115.45 o 7 7 0 31368.57 31394.70 273.02 o 9 7 0 25988.75 25641.00 246.13 o 11 7 0 35496.87 35711.96 312.95 o 13 7 0 5162.75 4974.01 135.92 o 15 7 0 23852.31 23370.12 321.21 o 17 7 0 81.07 65.07 46.94 o 19 7 0 7373.58 7076.55 181.39 o 21 7 0 360.80 403.97 67.26 o 23 7 0 12666.18 12223.63 379.67 o 25 7 0 19.69 248.75 225.88 o 27 7 0 10498.03 10546.17 395.74 o 0 8 0 108992.14 105206.19 1155.78 o 2 8 0 102.98 181.31 39.07 o 4 8 0 71087.27 69961.48 534.65 o 6 8 0 2806.53 3091.56 89.98 o 8 8 0 91186.48 91403.43 610.84 o 10 8 0 2583.57 2759.34 80.24 o 12 8 0 83130.45 85308.05 598.33 o 14 8 0 3342.78 3285.13 103.04 o 16 8 0 29683.63 29344.20 385.31 o 18 8 0 2616.93 2669.06 117.18 o 20 8 0 16320.26 16120.81 292.37 o 22 8 0 6688.90 6442.92 190.33 o 24 8 0 20073.86 19716.79 1273.29 o 1 9 0 83.72 140.38 49.90 o 3 9 0 560.05 576.78 51.64 o 5 9 0 3912.08 4203.53 105.37 o 7 9 0 1352.41 1311.51 69.11 o 9 9 0 48.51 54.03 33.18 o 11 9 0 477.69 410.82 44.45 o 13 9 0 230.16 280.47 42.99 o 15 9 0 132.92 52.15 49.83 o 17 9 0 155.59 51.79 57.90 o 19 9 0 38.64 105.92 63.63 o 21 9 0 233.93 295.86 79.43 o 23 9 0 33.33 0.00 212.64 o 0 10 0 61859.26 60618.73 904.82 o 2 10 0 95.52 72.34 40.59 o 4 10 0 33567.76 33426.64 392.30 o 6 10 0 971.70 1052.34 69.89 o 8 10 0 18385.49 18530.10 293.87 o 10 10 0 1963.47 2025.78 91.01 o 12 10 0 22873.18 22578.07 303.84 o 14 10 0 2215.98 2010.82 132.80 o 16 10 0 21573.16 21687.57 563.63 o 18 10 0 2798.55 2863.23 158.67 o 20 10 0 14105.64 14431.29 466.14 o 1 11 0 5381.17 5320.39 273.26 o 3 11 0 6445.79 6608.75 304.77 o 5 11 0 4893.54 5281.52 739.02 o 7 11 0 5396.26 5272.63 271.80 o 9 11 0 2772.30 2634.28 147.84 o 11 11 0 9345.51 9419.83 266.98 o 13 11 0 112.19 147.05 90.48 o 15 11 0 7184.86 7253.58 245.62 o 0 12 0 331.76 349.75 153.45 o 2 12 0 51.50 299.25 175.64 o 4 12 0 2142.09 2023.01 196.46 o 6 12 0 105.60 116.72 155.00 o 8 12 0 4303.91 4127.78 288.39 o 10 12 0 301.36 306.94 118.89 o -33 1 1 10795.06 11551.18 319.28 o -31 1 1 9160.17 9843.24 278.96 o -29 1 1 14825.95 14667.98 335.65 o -27 1 1 13225.10 13816.61 264.26 o -25 1 1 49537.25 50400.78 549.89 o -23 1 1 58921.42 61436.41 691.21 o -21 1 1 70578.79 71803.17 669.96 o -19 1 1 90470.73 88929.97 767.05 o -17 1 1 24665.25 24179.10 250.82 o -15 1 1 138933.28 136260.92 968.37 o -13 1 1 62539.85 62204.98 462.54 o -11 1 1 266043.47 250036.62 1629.23 o -9 1 1 138953.33 138702.97 923.98 o -7 1 1 185342.16 182204.06 1159.16 o -5 1 1 834.36 1173.97 35.13 o -3 1 1 295490.94 311825.97 1872.25 o 3 1 1 5357.10 5649.40 73.67 o 5 1 1 211039.50 205243.48 1309.95 o 7 1 1 4214.87 4478.96 85.49 o 9 1 1 96705.17 97465.19 788.61 o 11 1 1 2721.49 2831.01 80.66 o 13 1 1 240108.69 232635.36 2651.04 o 15 1 1 5544.47 5338.33 93.97 o 17 1 1 94876.72 93369.63 810.46 o 19 1 1 2634.06 2870.56 108.38 o 21 1 1 45998.77 45770.61 588.99 o 23 1 1 6154.57 6137.35 163.16 o 25 1 1 35802.20 35484.03 549.45 o 27 1 1 2151.82 2194.07 110.65 o 29 1 1 13858.81 13478.08 387.10 o 31 1 1 2902.46 3046.61 197.90 o -32 2 1 17.50 86.33 78.65 o -30 2 1 9101.04 9272.57 275.82 o -28 2 1 808.19 769.08 98.37 o -26 2 1 12518.69 13612.70 319.51 o -24 2 1 89.90 71.46 81.75 o -22 2 1 18297.34 18929.42 296.78 o -20 2 1 4372.37 4618.27 176.02 o -18 2 1 21037.17 21185.50 324.98 o -16 2 1 1912.65 1732.35 76.52 o -14 2 1 91923.99 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2923.74 153.64 o -25 5 1 90.22 26.23 80.24 o -23 5 1 809.10 765.37 100.40 o -21 5 1 1461.63 1390.41 112.58 o -19 5 1 1604.74 1730.07 92.17 o -17 5 1 1273.57 1341.83 78.04 o -15 5 1 3025.14 2988.84 82.86 o -13 5 1 1945.46 1826.05 64.53 o -11 5 1 131.70 227.23 30.54 o -9 5 1 11810.21 11156.61 150.09 o -7 5 1 1567.26 1872.62 59.30 o -5 5 1 1821.56 1910.85 49.61 o -3 5 1 9512.12 9617.76 148.44 o -1 5 1 1593.51 1697.01 42.72 o 1 5 1 3006.02 2946.98 56.68 o 3 5 1 16756.18 16407.10 170.36 o 5 5 1 6383.62 6841.94 95.70 o 7 5 1 4865.97 4542.56 80.21 o 9 5 1 4538.87 4808.42 73.64 o 11 5 1 79.59 97.70 27.39 o 13 5 1 6502.66 6387.18 141.71 o 15 5 1 1439.69 1535.96 90.53 o 17 5 1 5172.32 5665.75 149.87 o 19 5 1 647.77 538.35 62.95 o 21 5 1 1101.48 1293.91 104.98 o 23 5 1 252.99 253.39 80.75 o 25 5 1 497.32 628.36 121.29 o 27 5 1 120.45 96.21 126.77 o 29 5 1 1111.14 1078.60 128.29 o -28 6 1 647.15 608.09 90.02 o -26 6 1 15857.80 16338.62 628.59 o -24 6 1 521.70 586.34 91.44 o -22 6 1 22465.19 22369.38 507.78 o -20 6 1 2121.66 2314.88 108.89 o -18 6 1 40471.57 40013.64 693.98 o -16 6 1 3766.02 3688.73 120.98 o -14 6 1 46286.46 47021.99 442.42 o -12 6 1 3893.36 3758.06 95.18 o -10 6 1 51802.52 50460.30 415.14 o -8 6 1 16486.38 16855.84 177.86 o -6 6 1 94076.15 93586.52 585.71 o -4 6 1 19768.30 18942.82 197.93 o -2 6 1 73080.37 72761.10 510.45 o 0 6 1 43985.73 43000.28 305.94 o 2 6 1 37592.93 36386.79 274.00 o 4 6 1 87145.92 87730.38 544.75 o 6 6 1 35413.85 35542.62 282.57 o 8 6 1 51467.70 51417.44 376.50 o 10 6 1 36707.06 35751.54 299.77 o 12 6 1 33431.71 33248.67 375.78 o 14 6 1 17409.63 16336.33 318.05 o 16 6 1 52870.12 52546.23 530.79 o 18 6 1 6570.42 6450.90 193.32 o 20 6 1 31633.86 30546.74 467.44 o 22 6 1 2309.67 2252.70 135.43 o 24 6 1 16076.07 16074.76 950.54 o 26 6 1 1002.12 885.84 142.26 o 28 6 1 15203.72 15074.65 634.37 o -27 7 1 11612.86 11498.86 402.10 o -25 7 1 6056.28 5982.75 227.04 o -23 7 1 11337.37 11057.37 294.95 o -21 7 1 7921.51 7570.72 197.36 o -19 7 1 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1 386.37 449.75 49.39 o -10 8 1 12947.82 12796.46 173.68 o -8 8 1 11411.26 11440.96 173.78 o -6 8 1 4979.31 5314.35 113.20 o -4 8 1 2735.07 2820.03 82.22 o -2 8 1 3316.98 3305.59 86.98 o 0 8 1 4682.58 4875.16 116.77 o 2 8 1 12024.06 12027.46 165.59 o 4 8 1 1634.90 1486.96 56.85 o 6 8 1 2852.63 2932.17 77.49 o 8 8 1 7243.53 7011.63 122.68 o 10 8 1 1939.93 1954.53 69.09 o 12 8 1 8978.95 8835.09 147.47 o 14 8 1 715.50 731.06 65.05 o 16 8 1 3085.60 2899.91 114.96 o 18 8 1 688.64 639.21 66.70 o 20 8 1 120.36 193.96 65.49 o 22 8 1 1716.38 1694.44 127.69 o 24 8 1 1475.64 1477.25 163.21 o -23 9 1 14305.46 14084.49 371.14 o -21 9 1 12829.79 12606.21 344.28 o -19 9 1 16490.70 16505.51 379.35 o -17 9 1 9761.00 9780.56 222.04 o -15 9 1 24193.57 23885.92 349.41 o -13 9 1 13883.88 13457.02 216.74 o -11 9 1 44207.51 45103.86 391.92 o -9 9 1 9011.45 9271.42 164.73 o -7 9 1 41943.68 42505.93 398.05 o -5 9 1 7600.18 7454.65 149.40 o -3 9 1 72544.41 72438.55 637.63 o -1 9 1 4566.29 4379.46 118.06 o 1 9 1 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