#------------------------------------------------------------------------------ #$Date: 2021-09-22 04:45:40 +0300 (Wed, 22 Sep 2021) $ #$Revision: 269239 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108872.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_2108872 _cell_angle_alpha 90.000 _cell_angle_beta 102.906 _cell_angle_gamma 90.000 _cell_length_a 27.5447 _cell_length_b 10.1419 _cell_length_c 12.3838 _exptl_crystal_F_000 2104.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file xk5082NNBiCl_1_100Ksup3.hkl _cod_data_source_block NNBiCl_1_100K _shelx_title ' nnbicl_1_100k in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 782.00 _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 448721.62 382510.50 4768.35 o 6 0 0 82887.77 82737.67 966.61 o 8 0 0 214874.00 206202.55 1871.43 o 10 0 0 5764.88 6154.04 180.42 o 12 0 0 399778.72 385937.59 2699.04 o 14 0 0 100434.62 102175.87 844.69 o 16 0 0 218911.27 216582.25 1638.71 o 18 0 0 31467.70 31727.74 541.88 o 20 0 0 119236.04 119891.46 1865.13 o 22 0 0 39005.71 40259.84 769.13 o 24 0 0 86721.25 88813.93 2336.14 o 26 0 0 34909.51 35244.93 772.91 o 28 0 0 19138.16 19112.50 529.27 o 30 0 0 5928.34 6499.49 272.76 o 32 0 0 27481.33 29098.27 911.76 o 3 1 0 14534.64 15165.17 262.66 o 5 1 0 14238.01 15109.01 150.37 o 7 1 0 2364.23 2344.55 63.71 o 9 1 0 27415.24 27910.31 268.07 o 11 1 0 73948.12 74374.23 568.86 o 13 1 0 21781.64 21541.60 292.29 o 15 1 0 71556.16 73107.02 687.51 o 17 1 0 7220.53 7267.38 132.56 o 19 1 0 4611.75 4695.09 145.30 o 21 1 0 17249.26 17580.12 392.84 o 23 1 0 5730.84 6113.07 172.22 o 25 1 0 59.14 125.15 60.10 o 27 1 0 6508.85 6864.25 191.82 o 29 1 0 6102.85 6281.54 227.21 o 31 1 0 4242.75 4433.37 198.62 o 33 1 0 553.57 406.95 101.30 o 0 2 0 304682.34 268401.38 1820.20 o 2 2 0 590.14 578.03 26.05 o 4 2 0 225186.48 216650.38 1052.84 o 6 2 0 17728.61 18080.09 147.14 o 8 2 0 271864.66 261409.91 1582.34 o 10 2 0 14936.96 15662.37 229.89 o 12 2 0 243798.14 236861.09 1647.58 o 14 2 0 564.73 726.44 54.48 o 16 2 0 71116.31 69975.30 585.46 o 18 2 0 12608.18 13320.29 210.69 o 20 2 0 31716.15 31703.32 468.19 o 22 2 0 25139.00 25271.88 362.06 o 24 2 0 72224.20 73724.08 857.48 o 26 2 0 13146.59 13005.62 323.34 o 28 2 0 64393.00 64453.73 990.08 o 30 2 0 12606.23 13072.77 361.27 o 32 2 0 14662.68 15217.69 373.18 o 1 3 0 2827.35 3887.51 57.81 o 3 3 0 115273.82 113900.05 594.59 o 5 3 0 19680.19 19855.53 158.67 o 7 3 0 136369.92 137978.66 679.36 o 9 3 0 85024.76 85228.73 490.31 o 11 3 0 93056.91 88830.63 585.96 o 13 3 0 17067.99 16685.05 198.99 o 15 3 0 75699.01 77037.54 622.77 o 17 3 0 1161.54 1401.16 81.91 o 19 3 0 61989.64 60738.35 792.77 o 21 3 0 3705.71 3615.51 177.58 o 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165233.12 1348.55 o 21 5 0 10468.14 10533.20 281.18 o 23 5 0 47307.34 47235.62 669.31 o 25 5 0 671.51 837.32 115.20 o 27 5 0 49038.33 48815.86 852.68 o 29 5 0 731.68 513.14 123.30 o 0 6 0 22692.23 22691.60 353.92 o 2 6 0 29720.38 30601.92 243.09 o 4 6 0 39086.36 38067.45 305.64 o 6 6 0 25337.95 25128.83 225.04 o 8 6 0 24902.85 24731.72 230.24 o 10 6 0 2725.84 2950.72 78.46 o 12 6 0 24165.47 24170.67 266.10 o 14 6 0 202.52 320.93 46.81 o 16 6 0 46027.37 44640.02 479.15 o 18 6 0 85.85 130.93 85.85 o 20 6 0 23540.25 23766.64 354.77 o 22 6 0 191.76 257.74 83.91 o 24 6 0 18660.12 18987.88 413.17 o 26 6 0 180.74 305.89 99.00 o 28 6 0 23994.47 23965.25 525.50 o 1 7 0 28606.34 27855.15 300.31 o 3 7 0 95317.12 93914.12 576.62 o 5 7 0 19762.85 19999.83 203.24 o 7 7 0 63396.74 63460.77 495.28 o 9 7 0 58350.64 58443.69 427.43 o 11 7 0 86755.90 85341.02 636.05 o 13 7 0 14348.20 13891.60 206.32 o 15 7 0 56944.00 56122.12 685.31 o 17 7 0 255.24 335.08 61.34 o 19 7 0 19908.89 18844.28 313.81 o 21 7 0 1416.24 1533.08 106.90 o 23 7 0 46512.83 43990.04 642.93 o 25 7 0 27.86 92.04 120.79 o 27 7 0 43029.70 43192.36 2146.98 o 0 8 0 163609.33 157414.98 1568.87 o 2 8 0 376.13 422.33 49.88 o 4 8 0 94961.59 93468.47 658.15 o 6 8 0 5900.92 6100.74 115.20 o 8 8 0 138523.48 136830.03 822.58 o 10 8 0 3421.54 3622.01 96.11 o 12 8 0 141743.81 141548.56 867.26 o 14 8 0 4170.59 3978.33 135.64 o 16 8 0 48482.63 46580.73 984.22 o 18 8 0 5350.25 5506.47 169.03 o 20 8 0 33838.02 33547.00 451.32 o 22 8 0 20886.20 20089.60 455.50 o 24 8 0 53423.84 51967.73 1640.78 o 1 9 0 6403.80 6567.98 151.46 o 3 9 0 1209.96 1216.11 73.10 o 5 9 0 16784.24 17009.79 227.87 o 7 9 0 223.78 334.48 45.06 o 9 9 0 823.63 804.32 56.53 o 11 9 0 6621.76 6567.57 136.53 o 13 9 0 653.19 580.14 61.88 o 15 9 0 5583.98 5553.18 167.44 o 17 9 0 1980.85 1948.11 112.44 o 19 9 0 1511.43 1367.41 101.92 o 21 9 0 2530.38 2551.43 159.23 o 23 9 0 1268.26 1144.70 162.01 o 0 10 0 149589.50 148977.34 1587.35 o 2 10 0 371.50 404.47 58.86 o 4 10 0 74368.27 73006.14 807.50 o 6 10 0 2441.58 2813.02 148.07 o 8 10 0 43538.92 44200.53 503.18 o 10 10 0 5093.28 4886.45 140.67 o 12 10 0 61652.31 62392.98 574.00 o 14 10 0 10534.78 10045.61 449.34 o 16 10 0 59502.75 58007.42 1131.93 o 18 10 0 11023.48 11442.09 318.02 o 1 11 0 7202.77 7139.80 336.26 o 3 11 0 10463.08 10576.77 401.79 o 5 11 0 5980.05 6305.02 313.21 o 7 11 0 4836.68 4974.66 405.56 o 9 11 0 3798.54 3647.67 180.18 o 11 11 0 19328.58 19205.24 399.97 o 13 11 0 2531.27 2708.20 208.96 o 15 11 0 16709.01 16950.44 391.76 o 0 12 0 1188.56 1205.33 253.48 o 2 12 0 528.59 395.86 141.24 o 4 12 0 11239.33 11741.02 446.72 o 6 12 0 448.98 493.46 158.35 o 8 12 0 23788.07 24227.52 923.86 o -33 1 1 38594.44 41434.66 635.32 o -31 1 1 21400.45 22235.70 451.52 o -29 1 1 37233.28 37793.20 688.33 o -27 1 1 24806.54 25724.04 459.20 o -25 1 1 100986.40 101955.97 1000.00 o -23 1 1 113113.31 115527.96 954.67 o -21 1 1 123476.95 124557.55 1108.10 o -19 1 1 134727.80 133245.73 1027.59 o -17 1 1 34328.05 33317.82 312.89 o -15 1 1 168662.77 164895.08 1104.29 o -13 1 1 75460.76 74798.16 526.65 o -11 1 1 309216.97 287721.75 2029.19 o -9 1 1 155082.16 153672.30 1097.76 o -7 1 1 201517.02 190896.41 1155.51 o -5 1 1 1033.98 1486.45 43.24 o -3 1 1 293329.25 282771.47 1691.11 o 3 1 1 4466.93 5092.10 59.10 o 5 1 1 217833.92 206229.56 1651.80 o 7 1 1 3234.66 3766.94 126.03 o 9 1 1 113940.18 112603.95 819.20 o 11 1 1 3325.79 3731.55 99.17 o 13 1 1 292705.78 284736.75 1932.62 o 15 1 1 8344.68 8666.40 169.98 o 17 1 1 119921.88 117926.98 845.23 o 19 1 1 3924.33 4045.15 136.19 o 21 1 1 74076.45 72607.30 777.65 o 23 1 1 10637.12 10857.71 229.25 o 25 1 1 73221.55 71157.43 797.40 o 27 1 1 2705.45 2786.60 130.89 o 29 1 1 31214.67 31998.66 527.14 o 31 1 1 7444.71 7554.53 300.02 o -32 2 1 95.27 102.29 107.98 o -30 2 1 22168.65 22573.36 528.52 o -28 2 1 2250.73 2108.28 167.22 o -26 2 1 22346.66 22566.97 434.86 o -24 2 1 119.26 149.55 83.97 o -22 2 1 26535.88 26813.39 372.23 o -20 2 1 6398.10 6777.61 174.01 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47835.27 720.69 o -24 6 1 2102.66 2288.77 159.55 o -22 6 1 56042.85 54235.18 714.07 o -20 6 1 4274.71 4558.16 154.04 o -18 6 1 81455.38 79381.32 1182.66 o -16 6 1 6677.92 6860.62 170.94 o -14 6 1 81446.84 79980.13 595.62 o -12 6 1 3819.09 3779.77 101.05 o -10 6 1 96278.88 94570.20 653.82 o -8 6 1 23501.96 24596.58 228.12 o -6 6 1 150917.16 149675.66 831.13 o -4 6 1 30726.78 30511.71 273.30 o -2 6 1 108667.80 107169.11 682.50 o 0 6 1 52320.41 50804.81 344.26 o 2 6 1 68379.95 65925.94 421.44 o 4 6 1 109325.66 110870.29 644.98 o 6 6 1 70979.93 71655.85 467.08 o 8 6 1 80562.95 79837.32 516.12 o 10 6 1 59603.07 59047.45 424.17 o 12 6 1 55929.01 54848.03 457.60 o 14 6 1 30469.89 29069.89 373.40 o 16 6 1 95169.29 92049.97 1043.96 o 18 6 1 17128.62 16742.21 281.94 o 20 6 1 71357.79 68876.75 677.21 o 22 6 1 5639.80 5898.71 218.08 o 24 6 1 42543.56 41708.60 1517.45 o 26 6 1 2845.45 3121.11 244.95 o 28 6 1 49772.36 50728.17 793.35 o -27 7 1 30322.30 29375.95 701.78 o -25 7 1 9524.46 9125.98 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