#------------------------------------------------------------------------------ #$Date: 2019-03-01 05:54:25 +0200 (Fri, 01 Mar 2019) $ #$Revision: 213918 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242863.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_2242863 _cell_angle_alpha 90.000 _cell_angle_beta 102.654 _cell_angle_gamma 90.000 _cell_length_a 21.3758 _cell_length_b 9.2781 _cell_length_c 13.9722 _exptl_crystal_F_000 1112.00 _reflns_d_resolution_high 0.8102 _cod_data_source_file wm5487Isup2.hkl _cod_data_source_block I _shelx_title ' form_j_2 in C 2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 272.18 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 6 -10 0 190.39 221.11 28.88 o 8 -10 0 309.02 250.74 30.60 o 10 -10 0 122.55 168.01 26.73 o 1 -9 0 92.55 107.22 9.36 o 5 -9 0 104.86 83.31 10.11 o 7 -9 0 141.00 107.68 19.42 o 9 -9 0 418.32 440.82 38.06 o 11 -9 0 1096.24 1065.36 61.38 o 13 -9 0 77.55 66.77 17.80 o 15 -9 0 10.20 6.57 12.21 o 0 -8 0 466.17 523.85 18.70 o 2 -8 0 48.59 40.52 6.69 o 4 -8 0 770.30 802.36 45.68 o 6 -8 0 579.13 535.64 23.39 o 8 -8 0 528.66 575.02 25.65 o 10 -8 0 802.22 854.72 50.90 o 12 -8 0 113.37 139.61 22.25 o 14 -8 0 152.53 150.09 23.91 o 16 -8 0 175.67 194.16 27.78 o 1 -7 0 1041.21 1073.90 19.58 o 3 -7 0 554.06 486.23 18.91 o 5 -7 0 229.25 219.84 22.51 o 7 -7 0 1309.74 1199.96 35.23 o 9 -7 0 92.96 114.83 11.70 o 11 -7 0 74.21 65.83 15.76 o 13 -7 0 141.51 153.84 22.65 o 15 -7 0 175.74 165.23 23.47 o 17 -7 0 484.47 498.75 42.16 o 19 -7 0 56.42 64.97 17.49 o 0 -6 0 481.75 533.30 15.03 o 2 -6 0 794.26 791.76 18.01 o 4 -6 0 1206.41 1184.84 23.25 o 6 -6 0 1373.97 1367.41 53.77 o 8 -6 0 68.09 70.54 9.00 o 10 -6 0 239.56 242.45 15.95 o 12 -6 0 156.88 180.73 21.95 o 14 -6 0 705.21 787.57 47.14 o 16 -6 0 588.37 544.61 41.13 o 18 -6 0 233.61 247.40 29.04 o 20 -6 0 38.95 40.37 15.37 o 1 -5 0 1933.96 1897.77 33.82 o 3 -5 0 811.26 785.62 19.17 o 5 -5 0 2287.70 2352.37 38.38 o 7 -5 0 648.56 682.28 17.40 o 9 -5 0 86.48 131.57 8.48 o 11 -5 0 619.90 657.69 25.87 o 13 -5 0 478.07 501.69 34.18 o 15 -5 0 655.06 679.34 43.04 o 17 -5 0 1233.19 1235.89 61.53 o 19 -5 0 36.86 43.72 14.41 o 21 -5 0 169.63 188.33 26.53 o 23 -5 0 1.00 0.26 15.03 o 0 -4 0 10049.45 10306.00 97.10 o 2 -4 0 5121.81 4769.42 51.09 o 4 -4 0 3657.45 3945.30 62.07 o 6 -4 0 879.94 1005.11 19.72 o 8 -4 0 1250.93 1295.85 25.45 o 10 -4 0 915.30 989.48 33.65 o 12 -4 0 424.06 404.27 20.01 o 14 -4 0 13.08 16.50 8.26 o 16 -4 0 85.06 106.47 16.84 o 18 -4 0 0.33 6.30 9.14 o 20 -4 0 81.67 79.41 17.79 o 22 -4 0 315.64 290.11 33.11 o 24 -4 0 83.60 141.52 26.60 o 1 -3 0 2556.93 2337.13 82.40 o 3 -3 0 10112.13 9568.38 88.99 o 5 -3 0 4047.94 3943.45 66.71 o 7 -3 0 726.86 718.51 65.41 o 9 -3 0 764.24 717.82 16.20 o 11 -3 0 2255.43 2285.61 54.98 o 13 -3 0 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600.59 742.77 20.53 o 12 0 0 702.59 885.97 41.77 o 14 0 0 188.41 236.06 11.06 o 16 0 0 1636.12 1588.64 32.13 o 18 0 0 7.87 14.50 6.15 o 20 0 0 729.34 677.82 27.45 o 22 0 0 22.26 6.52 6.85 o 24 0 0 1.12 7.01 12.06 o 1 1 0 8667.49 8246.77 125.74 o 3 1 0 2247.75 2426.59 30.84 o 5 1 0 9647.56 9235.34 116.98 o 7 1 0 2879.87 2743.20 44.49 o 9 1 0 5727.34 5869.76 104.59 o 11 1 0 643.56 625.42 19.43 o 13 1 0 528.18 527.43 19.09 o 15 1 0 822.72 831.54 58.61 o 17 1 0 435.07 419.90 28.29 o 19 1 0 405.43 389.82 20.96 o 21 1 0 719.57 750.28 30.85 o 23 1 0 378.29 445.37 24.86 o 25 1 0 45.82 60.23 11.41 o 0 2 0 44202.12 42249.54 432.63 o 2 2 0 50043.03 46246.57 401.69 o 4 2 0 69.98 87.56 4.23 o 6 2 0 4843.99 4976.91 58.44 o 8 2 0 1782.21 1956.66 28.43 o 10 2 0 6876.45 6931.48 80.22 o 12 2 0 1182.73 1274.23 36.93 o 14 2 0 262.69 284.13 15.68 o 16 2 0 51.12 37.54 6.56 o 18 2 0 188.42 163.65 13.04 o 20 2 0 133.00 157.07 19.64 o 22 2 0 256.87 262.18 19.95 o 24 2 0 306.71 268.94 20.58 o 1 3 0 2558.00 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168.59 173.83 25.27 o 23 5 0 0.98 -15.53 15.53 o 0 6 0 480.97 551.11 30.50 o 2 6 0 796.04 841.39 25.74 o 4 6 0 1206.86 1190.63 21.90 o 6 6 0 1374.86 1401.23 24.16 o 8 6 0 68.27 55.48 8.40 o 10 6 0 239.22 208.52 22.10 o 12 6 0 158.45 170.19 15.57 o 14 6 0 706.30 760.98 21.75 o 16 6 0 587.73 540.93 40.63 o 18 6 0 234.00 253.61 29.15 o 20 6 0 39.40 20.06 12.59 o 1 7 0 1042.96 1050.03 23.99 o 3 7 0 554.83 498.21 18.08 o 5 7 0 228.81 221.41 11.05 o 7 7 0 1310.92 1155.08 29.10 o 9 7 0 92.76 101.77 16.93 o 11 7 0 74.91 56.41 14.90 o 13 7 0 140.98 159.71 22.93 o 15 7 0 176.29 207.88 26.50 o 17 7 0 484.20 475.32 41.19 o 19 7 0 56.62 54.90 16.79 o 0 8 0 465.37 446.79 29.57 o 2 8 0 48.20 43.78 18.45 o 4 8 0 771.69 775.17 26.60 o 6 8 0 579.46 496.23 35.33 o 8 8 0 527.88 544.77 20.02 o 10 8 0 801.26 735.64 46.80 o 12 8 0 113.52 96.31 19.14 o 14 8 0 152.80 148.80 23.77 o 16 8 0 175.47 158.17 25.19 o 1 9 0 92.38 77.91 9.74 o 3 9 0 197.20 162.05 19.09 o 5 9 0 104.98 77.99 20.15 o 7 9 0 141.31 116.85 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