#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:58:06 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181899 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/99/2239991.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_2239991 _cell_angle_alpha 90.000 _cell_angle_beta 101.888 _cell_angle_gamma 90.000 _cell_length_a 7.4066 _cell_length_b 8.0165 _cell_length_c 10.2200 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file sj5423Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nck14_0m in P21/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.44 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 975.37 1093.13 38.93 o 2 0 0 2044.49 2123.62 75.20 o 3 0 0 61.40 27.48 3.57 o 4 0 0 14.91 21.15 2.11 o 5 0 0 988.34 1071.78 44.12 o 6 0 0 8.96 9.17 1.87 o 7 0 0 258.49 270.52 12.75 o 8 0 0 1.71 1.32 1.50 o 1 1 0 56.69 57.35 1.67 o 2 1 0 5506.92 5687.02 143.35 o 3 1 0 53.41 59.17 2.01 o 4 1 0 39.01 46.81 2.03 o 5 1 0 2.08 2.35 0.78 o 6 1 0 1.84 1.58 0.51 o 7 1 0 171.91 195.20 7.55 o 8 1 0 35.69 32.19 3.21 o 0 2 0 1077.43 1110.79 34.85 o 1 2 0 51.81 66.02 1.71 o 2 2 0 90.73 82.59 2.53 o 3 2 0 578.74 604.24 16.40 o 4 2 0 132.20 138.64 4.16 o 5 2 0 4.63 2.33 0.61 o 6 2 0 78.52 84.71 3.67 o 7 2 0 7.90 6.45 1.65 o 8 2 0 0.39 -0.88 1.66 o 1 3 0 7.69 7.80 0.59 o 2 3 0 1130.57 1329.50 27.78 o 3 3 0 59.36 82.87 2.74 o 4 3 0 725.43 760.54 23.79 o 5 3 0 225.04 256.98 7.42 o 6 3 0 55.50 72.49 9.52 o 7 3 0 57.50 51.80 5.47 o 8 3 0 11.60 10.48 3.00 o 0 4 0 674.49 744.10 23.90 o 1 4 0 12.34 10.97 0.82 o 2 4 0 581.07 646.09 16.14 o 3 4 0 84.16 90.79 3.03 o 4 4 0 106.60 115.31 4.88 o 5 4 0 209.13 222.99 9.94 o 6 4 0 13.33 7.81 2.36 o 7 4 0 107.12 118.53 8.45 o 1 5 0 9.21 7.33 0.75 o 2 5 0 15.63 19.68 1.28 o 3 5 0 400.53 469.75 21.11 o 4 5 0 75.33 70.05 5.24 o 5 5 0 41.86 44.34 4.97 o 6 5 0 13.29 12.34 2.63 o 7 5 0 23.61 22.41 7.33 o 0 6 0 424.07 461.82 18.86 o 1 6 0 559.79 586.60 15.10 o 2 6 0 70.52 70.86 3.00 o 3 6 0 3.39 0.78 0.87 o 4 6 0 9.20 6.98 3.50 o 5 6 0 13.60 12.02 4.46 o 6 6 0 28.66 48.13 10.75 o 1 7 0 482.50 510.73 16.09 o 2 7 0 82.59 89.75 4.93 o 3 7 0 377.05 402.48 22.18 o 4 7 0 226.26 213.04 12.45 o 5 7 0 5.39 3.23 3.26 o 0 8 0 25.48 24.13 7.22 o 1 8 0 77.98 75.74 4.82 o 2 8 0 27.36 23.78 4.05 o 3 8 0 147.00 146.46 10.01 o 4 8 0 81.42 79.63 6.29 o 1 9 0 0.30 -0.63 2.44 o 2 9 0 10.90 14.32 4.71 o -8 1 1 20.35 16.12 2.33 o -7 1 1 9.57 8.17 1.16 o -6 1 1 22.89 22.27 1.83 o -5 1 1 101.51 109.91 3.67 o -4 1 1 231.28 241.95 6.70 o -3 1 1 230.17 231.50 6.86 o -2 1 1 3617.85 3881.02 92.08 o -1 1 1 190.55 175.62 6.89 o 0 1 1 1617.35 1735.05 32.99 o 1 1 1 641.97 621.96 15.07 o 2 1 1 136.61 73.99 4.05 o 3 1 1 682.31 720.97 18.47 o 4 1 1 371.00 389.34 10.85 o 5 1 1 2.76 1.53 0.58 o 6 1 1 26.55 27.23 2.13 o 7 1 1 24.99 22.24 2.24 o 8 1 1 0.29 1.62 1.76 o -8 2 1 9.33 12.90 4.70 o -7 2 1 10.13 6.61 1.38 o -6 2 1 270.16 280.55 8.29 o -5 2 1 38.33 41.63 2.13 o -4 2 1 5.71 5.64 0.67 o -3 2 1 309.85 317.15 7.96 o -2 2 1 633.14 585.94 14.22 o -1 2 1 2193.12 2189.29 48.47 o 0 2 1 66.09 74.52 2.05 o 1 2 1 110.46 113.79 2.82 o 2 2 1 45.79 51.63 1.76 o 3 2 1 141.76 157.53 4.79 o 4 2 1 290.97 300.52 8.85 o 5 2 1 33.65 39.79 2.02 o 6 2 1 2.29 1.03 0.68 o 7 2 1 106.62 118.87 10.97 o 8 2 1 9.42 7.79 2.50 o -8 3 1 8.39 3.42 3.57 o -6 3 1 48.04 50.00 2.84 o -5 3 1 11.38 10.70 1.05 o -4 3 1 81.74 95.08 3.33 o -3 3 1 0.26 0.84 0.41 o -2 3 1 322.04 345.87 10.30 o -1 3 1 154.03 165.26 4.18 o 0 3 1 696.61 765.32 17.32 o 1 3 1 415.20 498.05 10.22 o 2 3 1 444.09 500.22 12.01 o 3 3 1 165.36 180.95 5.19 o 4 3 1 0.08 0.24 0.26 o 5 3 1 174.88 176.13 6.08 o 6 3 1 7.28 6.14 1.88 o 7 3 1 259.37 290.88 16.77 o 8 3 1 140.06 138.24 11.28 o -7 4 1 52.72 49.87 9.91 o -6 4 1 31.29 32.69 4.15 o -5 4 1 0.13 -0.19 0.51 o -4 4 1 21.27 19.18 1.52 o -3 4 1 193.35 191.62 5.68 o -2 4 1 227.62 253.70 6.29 o -1 4 1 177.63 200.46 5.09 o 0 4 1 1341.59 1562.09 35.04 o 1 4 1 283.42 312.71 8.13 o 2 4 1 77.57 98.07 3.39 o 3 4 1 274.00 323.51 9.68 o 4 4 1 5.16 3.67 1.02 o 5 4 1 334.38 397.54 27.46 o 6 4 1 0.56 1.50 1.66 o 7 4 1 203.05 200.35 12.73 o -7 5 1 12.85 10.34 5.53 o -6 5 1 14.87 13.62 5.88 o -5 5 1 330.76 345.36 18.30 o -4 5 1 0.83 0.43 0.70 o -3 5 1 11.46 12.67 1.33 o -2 5 1 8.01 7.66 0.86 o -1 5 1 27.24 27.03 1.46 o 0 5 1 79.60 91.86 2.86 o 1 5 1 71.99 68.37 2.48 o 2 5 1 191.38 220.18 6.57 o 3 5 1 257.97 286.76 9.18 o 4 5 1 25.68 25.78 3.76 o 5 5 1 5.17 1.69 3.78 o 6 5 1 10.77 9.86 2.93 o 7 5 1 13.03 15.69 3.57 o -6 6 1 61.45 54.56 10.48 o -5 6 1 46.05 40.04 8.39 o -4 6 1 2.01 1.72 0.76 o -3 6 1 0.66 1.51 0.75 o -2 6 1 11.87 11.65 1.31 o -1 6 1 637.55 664.09 18.79 o 0 6 1 15.10 12.43 1.19 o 1 6 1 12.45 9.23 1.01 o 2 6 1 9.01 9.23 1.53 o 3 6 1 113.02 115.40 6.42 o 4 6 1 48.33 36.37 7.60 o 5 6 1 4.39 2.75 2.14 o 6 6 1 9.88 5.45 2.93 o -5 7 1 43.82 43.19 8.75 o -4 7 1 169.13 157.24 9.70 o -3 7 1 397.34 406.14 17.12 o -2 7 1 26.79 24.65 2.26 o -1 7 1 4.46 2.75 0.94 o 0 7 1 0.01 0.04 0.70 o 1 7 1 434.75 461.46 14.91 o 2 7 1 313.81 314.40 17.96 o 3 7 1 232.26 257.27 32.29 o 4 7 1 0.09 1.00 3.40 o 5 7 1 30.39 35.69 8.68 o -4 8 1 79.77 78.23 6.32 o -3 8 1 80.35 81.30 6.83 o -2 8 1 28.24 25.95 3.20 o -1 8 1 48.51 51.76 4.65 o 0 8 1 94.95 88.69 5.10 o 1 8 1 1.87 -0.57 1.25 o 2 8 1 0.38 2.16 2.45 o 3 8 1 113.66 147.48 10.20 o 4 8 1 0.04 -0.35 1.24 o -2 9 1 48.54 38.81 7.60 o -1 9 1 15.78 16.21 3.23 o 0 9 1 39.25 28.92 4.50 o 1 9 1 28.04 21.80 3.82 o 2 9 1 26.17 31.98 4.98 o -8 0 2 0.58 2.22 2.29 o -7 0 2 129.99 128.98 7.35 o -6 0 2 65.81 63.29 4.63 o -5 0 2 34.45 26.71 2.59 o -4 0 2 107.68 79.35 4.06 o -3 0 2 497.23 443.89 20.90 o -2 0 2 23543.59 22224.72 989.54 o -1 0 2 3.41 0.16 0.64 o 0 0 2 3973.47 3731.75 102.52 o 1 0 2 46.59 41.93 4.20 o 2 0 2 55.60 33.74 2.32 o 3 0 2 718.98 800.50 65.20 o 4 0 2 418.27 428.18 18.58 o 5 0 2 1201.98 1250.46 45.28 o 6 0 2 3.19 3.07 1.09 o 7 0 2 0.08 0.53 1.34 o 8 0 2 61.40 68.24 7.39 o -8 1 2 28.19 24.05 3.51 o -7 1 2 132.19 143.64 5.00 o -6 1 2 76.69 82.41 3.50 o -5 1 2 208.04 211.16 7.17 o -4 1 2 2219.81 2334.33 55.92 o -3 1 2 295.51 301.45 8.34 o -2 1 2 5039.11 5082.02 119.94 o -1 1 2 1.25 0.62 0.20 o 0 1 2 485.10 484.73 9.70 o 1 1 2 7.02 9.55 1.59 o 2 1 2 1082.28 1072.11 24.89 o 3 1 2 641.77 663.32 20.13 o 4 1 2 16.42 14.52 1.72 o 5 1 2 0.02 0.14 0.26 o 6 1 2 58.46 57.75 5.48 o 7 1 2 42.97 48.91 4.60 o 8 1 2 0.04 -0.17 1.34 o -8 2 2 41.66 44.89 4.53 o -7 2 2 101.36 107.64 5.23 o -6 2 2 511.58 505.97 15.65 o -5 2 2 142.81 133.31 4.39 o -4 2 2 635.56 680.05 17.37 o -3 2 2 1.74 0.82 0.32 o -2 2 2 11.97 9.99 2.01 o -1 2 2 120.67 138.34 3.95 o 0 2 2 408.56 421.52 8.64 o 1 2 2 117.37 118.38 2.94 o 2 2 2 27.42 11.57 2.73 o 3 2 2 50.90 36.77 3.14 o 4 2 2 168.17 165.11 5.58 o 5 2 2 14.02 16.18 1.82 o 6 2 2 10.69 6.57 1.41 o 7 2 2 31.43 28.32 4.42 o 8 2 2 86.36 91.08 12.29 o -8 3 2 14.79 3.51 4.99 o -7 3 2 77.50 80.70 7.39 o -6 3 2 103.84 93.39 3.95 o -5 3 2 151.65 169.41 5.30 o -4 3 2 1161.73 1265.19 32.43 o -3 3 2 163.61 158.18 4.76 o -2 3 2 8.24 6.00 0.66 o -1 3 2 126.08 139.19 3.93 o 0 3 2 103.06 123.81 3.08 o 1 3 2 70.91 77.74 2.20 o 2 3 2 904.09 961.04 21.67 o 3 3 2 336.16 373.32 12.75 o 4 3 2 216.37 250.12 7.69 o 5 3 2 14.98 9.65 7.35 o 6 3 2 4.36 4.58 1.44 o 7 3 2 663.71 763.60 38.66 o -7 4 2 217.21 236.27 23.29 o -6 4 2 100.07 101.34 6.73 o -5 4 2 41.99 42.88 2.49 o -4 4 2 163.13 183.37 6.09 o -3 4 2 4.82 1.92 0.55 o -2 4 2 455.53 481.21 12.24 o -1 4 2 22.26 25.58 1.31 o 0 4 2 501.58 589.56 13.67 o 1 4 2 46.65 53.91 1.70 o 2 4 2 36.65 45.49 1.82 o 3 4 2 79.88 91.77 3.19 o 4 4 2 0.17 -0.45 0.53 o 5 4 2 278.12 324.43 17.84 o 6 4 2 267.86 312.30 17.68 o 7 4 2 103.19 101.34 21.59 o -7 5 2 42.73 27.20 7.45 o -6 5 2 9.47 2.04 4.55 o -5 5 2 33.20 33.10 3.63 o -4 5 2 25.48 25.05 2.50 o -3 5 2 62.44 56.26 2.98 o -2 5 2 127.33 126.31 4.28 o -1 5 2 103.90 99.96 3.06 o 0 5 2 13.38 10.89 0.97 o 1 5 2 701.21 773.51 18.11 o 2 5 2 36.78 34.16 2.16 o 3 5 2 31.43 32.64 3.96 o 4 5 2 9.05 12.78 2.70 o 5 5 2 40.48 40.36 5.17 o 6 5 2 6.84 9.12 2.76 o -6 6 2 94.31 79.82 12.23 o -5 6 2 18.21 14.05 3.96 o -4 6 2 16.36 13.60 1.69 o -3 6 2 39.72 37.11 2.57 o -2 6 2 374.19 380.87 11.32 o -1 6 2 1385.13 1403.01 38.01 o 0 6 2 0.10 0.31 0.49 o 1 6 2 267.51 274.09 8.19 o 2 6 2 45.23 50.26 2.90 o 3 6 2 23.97 28.59 3.79 o 4 6 2 0.35 0.06 3.38 o 5 6 2 35.43 45.44 13.58 o 6 6 2 77.27 78.90 20.48 o -5 7 2 32.71 23.13 6.70 o -4 7 2 16.93 13.24 2.50 o -3 7 2 166.65 176.70 8.55 o -2 7 2 1.27 -0.01 0.97 o -1 7 2 150.43 161.52 5.73 o 0 7 2 338.67 342.02 11.39 o 1 7 2 572.85 601.44 21.35 o 2 7 2 123.05 105.01 7.65 o 3 7 2 1.91 1.58 3.66 o 4 7 2 91.72 115.25 14.02 o 5 7 2 46.52 48.26 6.21 o -4 8 2 0.36 0.77 1.39 o -3 8 2 175.35 177.64 11.33 o -2 8 2 86.68 81.94 6.62 o -1 8 2 9.90 6.81 2.18 o 0 8 2 24.11 22.08 2.60 o 1 8 2 10.91 4.07 1.70 o 2 8 2 193.85 174.16 12.57 o 3 8 2 7.01 2.60 1.97 o 4 8 2 12.67 16.72 4.62 o -2 9 2 19.69 15.08 4.93 o -1 9 2 4.71 2.81 1.92 o 0 9 2 24.98 14.43 3.57 o 1 9 2 0.00 -0.33 2.24 o 2 9 2 0.86 0.23 2.06 o -8 1 3 2.51 1.48 1.52 o -7 1 3 20.78 22.45 2.46 o -6 1 3 74.28 79.78 3.72 o -5 1 3 4.54 2.01 1.09 o -4 1 3 2489.84 2536.92 60.90 o -3 1 3 105.03 99.28 3.64 o -2 1 3 666.43 708.98 20.42 o -1 1 3 494.65 455.14 14.26 o 0 1 3 138.70 136.30 3.80 o 1 1 3 2293.36 2526.30 47.59 o 2 1 3 593.93 592.70 16.72 o 3 1 3 127.98 155.27 5.11 o 4 1 3 11.41 13.37 1.06 o 5 1 3 2.05 1.08 0.72 o 6 1 3 2.19 -0.22 0.70 o 7 1 3 12.96 12.55 2.30 o -8 2 3 75.52 62.10 6.88 o -7 2 3 23.78 23.54 3.24 o -6 2 3 48.87 48.00 3.45 o -5 2 3 141.56 140.40 4.84 o -4 2 3 7.92 9.86 0.87 o -3 2 3 99.56 96.56 3.77 o -2 2 3 0.27 -0.17 0.25 o -1 2 3 557.20 534.01 11.09 o 0 2 3 23.29 30.43 1.16 o 1 2 3 139.71 155.74 3.99 o 2 2 3 7.92 14.03 1.57 o 3 2 3 250.50 155.74 9.11 o 4 2 3 5.09 4.64 2.77 o 5 2 3 83.84 81.12 6.84 o 6 2 3 103.27 96.55 5.58 o 7 2 3 0.30 0.57 1.70 o -8 3 3 7.49 0.42 4.66 o -7 3 3 46.48 41.89 3.80 o -6 3 3 48.17 45.70 3.65 o -5 3 3 17.14 17.04 1.87 o -4 3 3 0.07 0.28 0.35 o -3 3 3 67.75 32.42 4.96 o -2 3 3 10.46 8.31 0.83 o -1 3 3 574.74 607.94 13.50 o 0 3 3 9.45 10.30 0.87 o 1 3 3 1083.08 1222.55 25.98 o 2 3 3 7.89 7.65 1.61 o 3 3 3 1.00 0.11 0.22 o 5 3 3 99.05 115.03 7.92 o 6 3 3 510.21 647.44 53.19 o 7 3 3 5.91 2.43 2.26 o -7 4 3 5.87 3.11 5.65 o -6 4 3 12.39 13.55 2.10 o -5 4 3 18.65 12.50 3.69 o -4 4 3 87.46 80.20 4.61 o -3 4 3 206.18 211.72 8.16 o -2 4 3 755.51 771.23 18.55 o -1 4 3 69.66 71.25 2.50 o 0 4 3 604.34 674.71 14.06 o 1 4 3 191.72 234.56 6.35 o 2 4 3 26.03 24.58 2.16 o 3 4 3 387.24 386.85 29.37 o 4 4 3 111.51 129.20 8.57 o 5 4 3 802.41 885.08 43.67 o 7 4 3 42.67 37.99 9.58 o -7 5 3 93.32 90.04 11.16 o -6 5 3 22.03 22.74 6.25 o -5 5 3 0.99 1.33 1.18 o -4 5 3 14.94 16.85 2.16 o -3 5 3 367.53 341.68 16.10 o -2 5 3 395.48 419.96 13.49 o -1 5 3 89.15 94.69 3.52 o 0 5 3 52.57 52.98 2.45 o 1 5 3 10.34 13.11 1.22 o 2 5 3 125.60 120.20 5.38 o 3 5 3 333.56 372.17 15.82 o 4 5 3 0.00 2.59 1.38 o 5 5 3 40.75 42.45 5.46 o 6 5 3 0.57 2.49 2.37 o -6 6 3 27.68 24.54 6.53 o -5 6 3 0.03 5.82 3.32 o -4 6 3 9.44 5.88 1.23 o -3 6 3 505.28 488.11 17.63 o -2 6 3 71.94 66.24 3.28 o -1 6 3 177.05 158.13 6.05 o 0 6 3 6.43 3.47 0.93 o 1 6 3 13.31 12.93 1.82 o 2 6 3 56.00 58.60 5.65 o 3 6 3 0.32 -0.21 0.92 o 4 6 3 57.63 60.15 7.14 o 5 6 3 8.01 12.93 3.43 o -5 7 3 230.50 223.05 22.07 o -4 7 3 32.82 40.70 4.31 o -3 7 3 5.10 3.57 2.83 o -2 7 3 11.11 9.68 1.54 o -1 7 3 244.85 239.47 9.68 o 0 7 3 281.75 283.88 13.33 o 1 7 3 309.72 314.73 14.52 o 2 7 3 0.14 -0.18 1.01 o 3 7 3 3.71 1.98 2.32 o 4 7 3 24.23 24.33 7.48 o 5 7 3 0.10 0.34 5.34 o -4 8 3 0.46 2.02 3.70 o -3 8 3 49.57 51.19 5.44 o -2 8 3 64.80 51.30 5.58 o -1 8 3 1.04 1.59 2.84 o 0 8 3 93.32 72.08 5.47 o 1 8 3 0.00 3.21 1.50 o 2 8 3 5.21 3.45 1.62 o 3 8 3 11.16 9.04 2.50 o -2 9 3 3.45 0.56 2.52 o -1 9 3 0.09 -1.80 2.04 o 0 9 3 1.21 -0.63 2.41 o 1 9 3 25.22 27.37 7.93 o -8 0 4 1.50 -0.70 1.84 o -7 0 4 87.16 97.77 9.42 o -6 0 4 105.24 101.91 6.41 o -5 0 4 19.00 20.18 2.92 o -4 0 4 1782.03 1883.17 67.98 o -3 0 4 53.97 41.39 6.62 o -2 0 4 171.76 114.47 5.20 o -1 0 4 54.09 55.81 2.56 o 0 0 4 2164.85 2287.41 63.00 o 1 0 4 17.51 22.37 2.98 o 2 0 4 432.44 404.64 14.96 o 3 0 4 1158.57 1187.61 38.95 o 4 0 4 0.00 0.76 0.33 o 5 0 4 18.43 16.52 4.05 o 6 0 4 111.93 125.07 8.73 o 7 0 4 45.16 40.31 5.17 o -8 1 4 156.06 157.58 10.57 o -7 1 4 12.40 18.60 3.71 o -6 1 4 203.03 198.98 8.36 o -5 1 4 70.78 82.21 3.89 o -4 1 4 1619.53 1736.03 45.83 o -3 1 4 1.23 0.98 0.67 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