#------------------------------------------------------------------------------ #$Date: 2019-06-20 07:08:34 +0300 (Thu, 20 Jun 2019) $ #$Revision: 216136 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021682.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_2021682 _cell_angle_alpha 90.000 _cell_angle_beta 90.317 _cell_angle_gamma 90.000 _cell_length_a 14.0924 _cell_length_b 7.7111 _cell_length_c 15.5819 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.7276 _cod_data_source_file fn3313zk1sup3.hkl _cod_data_source_block zk1 _shelx_title ' ZK1 in P21/c No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.42 _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 25952.02 26126.22 281.41 o 3 0 0 57.74 66.93 7.21 o 4 0 0 7345.72 7110.32 86.15 o 5 0 0 7870.99 7604.81 96.30 o 6 0 0 4706.17 4860.92 75.62 o 7 0 0 9123.99 9090.29 153.86 o 8 0 0 3156.53 3185.03 83.11 o 9 0 0 26668.76 28487.35 549.44 o 10 0 0 5845.12 5732.99 194.92 o 11 0 0 10512.42 10704.61 296.38 o 12 0 0 5092.04 5202.55 202.26 o 13 0 0 7051.38 7317.23 255.77 o 14 0 0 1920.25 1988.72 134.50 o 15 0 0 2733.01 2485.04 150.94 o 16 0 0 715.93 757.74 84.37 o 17 0 0 115.09 130.06 45.08 o 18 0 0 1681.30 1640.76 136.10 o 19 0 0 12.00 27.60 33.68 o 1 1 0 26960.75 26069.39 392.53 o 2 1 0 9150.31 8944.99 110.75 o 3 1 0 53272.28 53752.66 680.65 o 4 1 0 731.28 690.50 19.67 o 5 1 0 8811.83 8568.82 101.88 o 6 1 0 23237.23 23710.09 234.19 o 7 1 0 998.55 955.21 27.96 o 8 1 0 11786.43 11280.16 183.14 o 9 1 0 653.18 578.34 29.81 o 10 1 0 6062.24 6320.33 112.82 o 11 1 0 1803.38 1867.17 59.40 o 12 1 0 12335.84 12542.91 252.03 o 13 1 0 2833.20 2908.36 81.23 o 14 1 0 2905.93 3116.48 169.12 o 15 1 0 2395.03 2323.97 103.50 o 16 1 0 591.37 514.01 52.98 o 17 1 0 1380.17 1383.58 143.76 o 18 1 0 149.27 83.89 35.28 o 0 2 0 4065.24 3780.75 99.11 o 1 2 0 2889.59 2888.29 90.45 o 2 2 0 221.54 295.31 14.06 o 3 2 0 8817.67 8774.40 78.34 o 4 2 0 7207.99 7230.85 98.16 o 5 2 0 11308.53 11378.35 170.12 o 6 2 0 18161.92 18120.86 192.86 o 7 2 0 13873.91 13750.65 141.02 o 8 2 0 3306.45 3226.56 68.26 o 9 2 0 6501.89 6417.45 107.95 o 10 2 0 1128.98 1071.66 42.29 o 11 2 0 3504.82 3315.74 82.17 o 12 2 0 55.17 55.86 12.69 o 13 2 0 3136.91 3328.84 87.12 o 14 2 0 3421.28 3510.50 129.13 o 15 2 0 1033.04 1038.62 67.72 o 16 2 0 4420.17 4805.51 241.50 o 17 2 0 472.77 556.86 85.34 o 18 2 0 4968.58 5144.30 264.20 o 1 3 0 3050.78 2819.31 69.05 o 2 3 0 650.89 584.02 28.72 o 3 3 0 3296.08 2974.88 115.13 o 4 3 0 5253.10 5215.39 68.68 o 5 3 0 3867.46 3733.91 55.62 o 6 3 0 18212.04 18916.07 225.29 o 7 3 0 5871.98 5951.26 105.05 o 8 3 0 7892.70 8119.97 97.45 o 9 3 0 2972.63 2992.64 55.38 o 10 3 0 3844.24 3909.82 105.32 o 11 3 0 1616.84 1569.46 52.79 o 12 3 0 5949.86 6052.27 183.94 o 13 3 0 1743.81 1834.92 72.14 o 14 3 0 412.07 411.31 68.12 o 15 3 0 4439.05 4620.21 238.33 o 16 3 0 146.26 77.99 44.42 o 17 3 0 3112.73 3348.01 214.44 o 0 4 0 15294.26 15347.94 321.04 o 1 4 0 1555.86 1569.20 57.62 o 2 4 0 11871.90 11824.05 253.51 o 3 4 0 10437.46 10620.46 143.14 o 4 4 0 9737.72 8239.42 1079.10 o 5 4 0 1117.42 898.64 60.33 o 6 4 0 2940.89 3000.59 115.62 o 7 4 0 7588.91 7856.19 220.84 o 8 4 0 221.53 251.49 16.63 o 9 4 0 9552.10 9631.66 134.87 o 10 4 0 52.10 59.17 19.06 o 11 4 0 2895.62 2997.67 102.74 o 12 4 0 1098.02 1090.09 78.76 o 13 4 0 1882.63 1871.18 146.52 o 14 4 0 1216.36 1415.34 130.97 o 15 4 0 519.50 524.21 83.30 o 16 4 0 1018.42 1073.36 123.18 o 1 5 0 17810.16 17528.72 268.61 o 2 5 0 1096.91 1049.81 52.40 o 3 5 0 5346.72 5164.63 72.53 o 4 5 0 1352.45 1262.97 58.01 o 5 5 0 3403.03 3516.82 139.47 o 6 5 0 5565.42 5728.96 141.20 o 7 5 0 30.90 59.97 18.63 o 8 5 0 3086.21 3223.41 107.48 o 9 5 0 1689.50 1588.75 75.60 o 10 5 0 3400.12 3539.02 116.76 o 11 5 0 1406.75 1515.34 77.32 o 12 5 0 602.00 622.47 51.73 o 13 5 0 480.02 495.03 79.02 o 14 5 0 788.81 911.14 111.88 o 15 5 0 1464.02 1320.29 137.52 o 0 6 0 2484.88 2531.78 128.43 o 1 6 0 125.97 58.60 14.32 o 2 6 0 5321.06 5189.71 135.29 o 3 6 0 236.11 216.46 27.19 o 4 6 0 585.98 551.36 42.53 o 5 6 0 15.85 26.78 19.05 o 6 6 0 86.08 67.63 15.20 o 7 6 0 1602.29 1650.35 91.40 o 8 6 0 69.97 36.10 16.58 o 9 6 0 631.16 547.08 90.51 o 10 6 0 365.41 382.20 41.36 o 11 6 0 1006.68 1095.33 88.12 o 12 6 0 706.27 729.33 97.36 o 13 6 0 974.44 999.52 116.84 o 15 6 0 418.23 465.09 72.23 o 1 7 0 140.87 126.04 18.45 o 2 7 0 1.30 -8.42 22.29 o 3 7 0 96.57 72.14 16.64 o 4 7 0 0.68 9.25 12.03 o 5 7 0 972.47 861.82 58.75 o 6 7 0 89.63 98.42 19.91 o 7 7 0 74.21 78.14 19.08 o 8 7 0 137.44 113.07 21.10 o 9 7 0 10.54 19.27 14.46 o 10 7 0 1158.14 1214.41 92.47 o 11 7 0 100.37 84.83 31.09 o 12 7 0 1075.05 1137.84 253.03 o 13 7 0 7.89 28.01 24.66 o 0 8 0 34.55 43.83 24.49 o 1 8 0 738.64 719.47 57.22 o 2 8 0 294.64 282.42 30.04 o 3 8 0 16.61 -0.64 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1551.86 1557.06 52.66 o 1 6 1 3072.00 3047.15 71.97 o 2 6 1 2792.69 2745.84 57.01 o 3 6 1 3256.08 3198.19 83.87 o 4 6 1 3593.22 3483.50 111.36 o 5 6 1 707.82 615.59 59.43 o 6 6 1 6676.59 6782.14 164.60 o 7 6 1 90.03 133.39 22.81 o 8 6 1 4410.07 4490.43 160.22 o 9 6 1 1621.94 1498.39 65.14 o 10 6 1 2660.27 2715.30 134.54 o 11 6 1 2928.77 2761.73 130.66 o 12 6 1 1304.40 1346.35 65.76 o 13 6 1 2131.53 2138.23 310.45 o 14 6 1 2.12 1.66 23.56 o 15 6 1 4664.62 3972.21 207.57 o -13 7 1 1280.72 1280.86 121.30 o -12 7 1 178.93 137.42 37.53 o -11 7 1 995.44 958.32 75.80 o -10 7 1 3219.48 3194.32 101.67 o -9 7 1 1111.22 1083.03 57.94 o -8 7 1 2298.32 2361.43 94.54 o -7 7 1 1609.99 1646.64 69.09 o -6 7 1 5585.37 5634.33 130.52 o -5 7 1 1219.27 1244.06 57.84 o -4 7 1 2510.28 2503.43 115.85 o -3 7 1 246.00 226.18 37.36 o -2 7 1 2547.09 2512.66 94.62 o -1 7 1 232.46 177.57 21.03 o 0 7 1 1760.60 1631.51 58.30 o 1 7 1 2455.60 2325.78 95.10 o 2 7 1 76.80 45.19 13.38 o 3 7 1 7912.74 7573.43 148.04 o 4 7 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