#------------------------------------------------------------------------------ #$Date: 2019-11-09 07:41:52 +0200 (Sat, 09 Nov 2019) $ #$Revision: 225414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108520.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_2108520 _cell_angle_alpha 90.000 _cell_angle_beta 96.808 _cell_angle_gamma 90.000 _cell_length_a 11.2876 _cell_length_b 13.9536 _cell_length_c 17.5279 _exptl_crystal_F_000 1960.00 _reflns_d_resolution_high 0.7900 _cod_data_source_file aw50286sup7.hkl _cod_data_source_block 6 _shelx_title ' V303_1_295 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1146.41 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 2 0 0 21052.96 20676.94 216.60 o 3 0 0 90640.73 93691.44 525.95 o 4 0 0 23923.17 24443.48 303.19 o 5 0 0 682.88 910.88 66.32 o 6 0 0 178.57 197.31 42.82 o 7 0 0 1838.57 1563.03 114.34 o 8 0 0 227.34 120.90 49.84 o 9 0 0 1529.83 1512.65 123.81 o 10 0 0 2.09 -54.15 71.70 o 11 0 0 553.58 491.28 113.11 o 12 0 0 3287.82 3492.00 334.64 o 13 0 0 297.87 217.60 117.53 o 14 0 0 13.51 203.75 137.88 o 2 1 0 79.77 123.91 15.95 o 3 1 0 123.71 129.11 19.59 o 4 1 0 539.93 539.85 33.42 o 5 1 0 4095.84 4401.58 105.12 o 6 1 0 639.97 731.46 53.02 o 7 1 0 826.05 949.03 67.75 o 8 1 0 8.61 -12.43 32.95 o 9 1 0 194.79 137.03 33.07 o 10 1 0 1.59 -26.05 44.08 o 11 1 0 29.10 1.96 57.35 o 12 1 0 355.49 305.56 80.56 o 13 1 0 81.99 65.66 68.28 o 14 1 0 27.24 198.10 92.34 o 0 2 0 453063.44 363054.91 45699.92 o 1 2 0 24612.81 24658.88 209.06 o 2 2 0 24463.99 24969.24 184.58 o 3 2 0 132763.89 133290.80 619.73 o 4 2 0 18526.51 19531.69 217.01 o 5 2 0 14349.41 14512.35 174.40 o 6 2 0 1916.86 1993.09 80.86 o 7 2 0 7506.26 7861.75 180.43 o 8 2 0 58.40 55.13 28.25 o 9 2 0 740.65 677.64 66.60 o 10 2 0 29.52 -38.43 38.43 o 11 2 0 167.04 166.44 77.17 o 12 2 0 3681.41 4063.84 257.70 o 13 2 0 293.19 309.71 93.90 o 14 2 0 1.13 52.01 100.90 o 1 3 0 3325.27 3518.25 69.18 o 2 3 0 49515.46 50468.79 298.74 o 3 3 0 2654.43 2990.63 80.45 o 4 3 0 13.28 30.69 17.42 o 5 3 0 2.72 -0.97 22.63 o 6 3 0 140.42 107.00 37.93 o 7 3 0 3104.97 3419.03 151.38 o 8 3 0 164.53 77.64 51.68 o 9 3 0 14.94 3.19 50.71 o 10 3 0 21.72 29.77 59.80 o 11 3 0 128.83 104.04 71.10 o 12 3 0 10.66 4.21 81.69 o 13 3 0 7.45 -40.27 84.01 o 0 4 0 1314247.50 1271640.12 6911.09 o 1 4 0 72860.95 74309.01 360.36 o 2 4 0 3510.14 3792.49 86.72 o 3 4 0 43791.82 43890.58 315.55 o 4 4 0 5314.39 5285.67 118.20 o 5 4 0 1639.73 1433.54 72.82 o 6 4 0 450.16 426.45 48.65 o 7 4 0 2002.23 2069.89 119.66 o 8 4 0 368.18 261.23 54.04 o 9 4 0 408.65 431.55 71.93 o 10 4 0 103.48 138.20 62.08 o 11 4 0 273.55 231.36 80.61 o 12 4 0 2952.58 2888.05 227.29 o 13 4 0 218.47 90.95 99.72 o 1 5 0 4699.41 4638.89 104.91 o 2 5 0 14511.04 15047.40 197.38 o 3 5 0 739.82 830.44 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146.79 58.03 o 11 7 0 64.83 9.76 70.84 o 12 7 0 100.37 59.52 104.93 o 13 7 0 178.56 268.03 121.57 o 0 8 0 282259.25 279371.06 2060.87 o 1 8 0 34662.16 35589.91 466.73 o 2 8 0 138.53 157.54 36.13 o 3 8 0 15795.10 15783.43 294.56 o 4 8 0 499.69 415.05 53.32 o 5 8 0 6391.00 6159.24 179.29 o 6 8 0 1998.58 1850.98 103.67 o 7 8 0 402.24 277.84 57.57 o 8 8 0 440.71 355.36 67.17 o 9 8 0 9.86 -37.85 47.70 o 10 8 0 398.47 367.39 95.60 o 11 8 0 0.76 -71.18 83.77 o 12 8 0 1393.53 1232.03 177.75 o 1 9 0 4217.50 4364.95 166.70 o 2 9 0 29485.06 28487.63 443.36 o 3 9 0 389.86 439.99 58.53 o 4 9 0 1132.78 1152.45 93.18 o 5 9 0 1604.32 1266.01 89.57 o 6 9 0 1212.06 1205.26 86.09 o 7 9 0 446.39 406.39 66.13 o 8 9 0 133.59 120.89 55.16 o 9 9 0 114.92 -26.43 77.55 o 10 9 0 94.51 80.58 96.98 o 11 9 0 4.59 -56.89 80.25 o 12 9 0 102.69 154.84 147.40 o 0 10 0 123928.48 125718.15 1415.65 o 1 10 0 21374.67 21721.94 424.08 o 2 10 0 78.01 141.18 50.11 o 3 10 0 15196.21 15057.46 335.73 o 4 10 0 1.14 -0.84 49.85 o 5 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1153.67 878.05 114.28 o 6 13 0 46.04 -58.88 99.42 o 7 13 0 0.47 -108.48 108.48 o 8 13 0 15.21 -2.54 130.59 o 9 13 0 9.12 -126.02 126.02 o 0 14 0 21403.34 22046.46 851.63 o 1 14 0 8725.47 8952.89 384.15 o 2 14 0 1.51 2.47 83.23 o 3 14 0 2389.80 2173.93 177.91 o 4 14 0 353.82 512.25 120.30 o 5 14 0 3386.14 3503.92 277.91 o 6 14 0 601.50 671.43 142.48 o 7 14 0 25.51 87.87 107.15 o 8 14 0 390.45 384.42 156.40 o 1 15 0 34.83 107.93 79.11 o 2 15 0 6956.73 7599.18 376.03 o 3 15 0 235.21 388.38 101.86 o 4 15 0 20.81 9.32 79.95 o 5 15 0 1126.15 797.48 154.55 o 6 15 0 9.98 0.37 123.07 o 7 15 0 31.34 88.52 123.62 o 0 16 0 7424.76 7168.22 526.08 o 1 16 0 3387.54 3519.08 278.33 o 2 16 0 21.90 16.53 112.74 o 3 16 0 964.31 1212.27 161.22 o 4 16 0 16.29 70.51 85.37 o 5 16 0 1699.96 1832.88 243.27 o 6 16 0 458.50 379.41 140.85 o 1 17 0 133.11 203.69 108.71 o 2 17 0 2749.04 2948.71 295.78 o 3 17 0 730.60 392.35 137.45 o -14 1 1 4571.87 5108.88 352.00 o -13 1 1 248.93 654.74 117.15 o -12 1 1 6.74 92.41 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