#------------------------------------------------------------------------------ #$Date: 2022-12-24 17:23:21 +0200 (Sat, 24 Dec 2022) $ #$Revision: 280035 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/03/90/4039014.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_4039014 _cell_angle_alpha 90.000 _cell_angle_beta 109.266 _cell_angle_gamma 90.000 _cell_length_a 19.8053 _cell_length_b 6.3558 _cell_length_c 9.0498 _exptl_crystal_F_000 644.00 _reflns_d_resolution_high 0.8106 _cod_data_source_file 5-jw23891.fcf _cod_data_source_block jw23891 _shelx_title ' jw23891_a.res in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 271.12 _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' '-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 2 0 0 9027.59 7718.63 163.82 o 4 0 0 15428.41 14917.02 258.77 o 6 0 0 15479.17 15455.91 195.08 o 8 0 0 1200.19 1346.44 17.55 o 10 0 0 3454.80 3818.63 41.04 o 12 0 0 2104.30 2174.86 29.23 o 14 0 0 8.64 12.56 2.98 o 16 0 0 8780.99 8927.34 83.41 o 18 0 0 5309.94 5782.79 55.91 o 20 0 0 491.92 494.22 8.79 o 22 0 0 5499.09 5431.18 63.97 o 3 1 0 2738.21 2947.24 19.91 o 5 1 0 28977.39 30673.87 1011.96 o 7 1 0 1837.66 1901.95 17.97 o 9 1 0 1148.74 1227.83 12.08 o 11 1 0 4481.39 4846.15 36.90 o 13 1 0 1374.30 1327.16 15.95 o 15 1 0 2817.08 2966.08 22.64 o 17 1 0 13727.54 13861.18 90.96 o 19 1 0 647.40 687.52 7.72 o 21 1 0 2655.16 2586.77 21.84 o 2 2 0 7422.74 8090.32 65.65 o 4 2 0 11863.11 12766.87 78.95 o 6 2 0 11011.71 10860.81 70.56 o 8 2 0 825.54 923.77 10.63 o 10 2 0 2476.13 2482.93 21.99 o 12 2 0 1789.53 1723.94 19.46 o 14 2 0 10.93 26.45 3.84 o 16 2 0 7211.93 7206.08 48.78 o 18 2 0 4623.11 4953.59 35.08 o 20 2 0 452.25 449.63 5.73 o 22 2 0 4674.77 4566.22 44.21 o 1 3 0 18931.10 18635.20 109.55 o 3 3 0 387.04 493.22 6.75 o 5 3 0 14397.34 13997.97 86.33 o 7 3 0 1560.40 1539.00 15.91 o 9 3 0 659.28 628.68 9.56 o 11 3 0 2734.73 2605.67 26.03 o 13 3 0 1093.71 1144.46 9.93 o 15 3 0 2076.51 2108.29 16.65 o 17 3 0 9911.50 9912.63 66.02 o 19 3 0 464.88 491.86 5.96 o 21 3 0 1978.00 1819.17 23.39 o 0 4 0 73507.37 71058.08 994.06 o 2 4 0 4183.74 4116.45 31.21 o 4 4 0 6133.31 5837.28 46.27 o 6 4 0 5562.76 4978.21 42.97 o 8 4 0 457.24 492.72 6.22 o 10 4 0 1156.20 1219.44 9.12 o 12 4 0 1086.29 1131.50 10.72 o 14 4 0 8.43 17.08 2.11 o 16 4 0 4265.77 4232.99 28.17 o 18 4 0 2885.61 3001.32 24.95 o 1 5 0 8750.68 8892.94 48.11 o 3 5 0 122.57 148.22 3.14 o 5 5 0 6516.91 6756.83 36.97 o 7 5 0 825.02 845.72 7.36 o 9 5 0 276.63 282.34 3.78 o 11 5 0 1252.53 1369.01 9.85 o 13 5 0 639.14 677.72 6.12 o 15 5 0 1119.94 1139.11 9.90 o 17 5 0 5322.60 5169.40 42.83 o 0 6 0 28546.26 26969.84 193.93 o 2 6 0 1821.69 1848.32 12.97 o 4 6 0 2489.00 2642.62 16.75 o 6 6 0 2361.73 2436.09 16.10 o 8 6 0 277.87 284.20 3.66 o 10 6 0 491.11 486.49 4.75 o 12 6 0 473.72 530.50 4.89 o 14 6 0 3.95 6.42 0.80 o 1 7 0 3157.66 3460.58 21.23 o 3 7 0 105.45 89.67 1.92 o 5 7 0 2539.45 2779.96 17.64 o 7 7 0 320.89 338.76 3.64 o 9 7 0 112.32 109.32 1.84 o -22 0 1 49.14 62.45 2.65 o -20 0 1 12.01 13.78 1.67 o -18 0 1 14665.35 14052.65 126.76 o -16 0 1 6559.75 6823.29 62.14 o -14 0 1 1007.13 881.82 17.34 o -12 0 1 29732.11 28067.86 325.70 o -10 0 1 2372.49 1999.39 25.91 o -8 0 1 7658.15 8081.88 138.42 o -6 0 1 11725.74 12489.41 156.61 o -4 0 1 1200.73 1324.66 14.68 o -2 0 1 1117.57 1085.32 20.07 o 0 0 1 4265.31 3993.35 62.44 o 2 0 1 1119.44 1245.04 20.67 o 8 0 1 185.04 195.46 5.12 o 10 0 1 26548.49 25103.17 288.69 o 12 0 1 5099.29 4904.06 58.39 o 14 0 1 289.69 314.03 6.80 o 16 0 1 60.19 62.23 5.25 o 18 0 1 827.72 835.95 11.83 o 20 0 1 459.88 449.07 7.81 o 22 0 1 7120.34 6681.45 93.93 o -23 1 1 93.16 86.31 2.80 o -21 1 1 48.28 69.51 2.21 o -19 1 1 1169.92 1192.53 11.72 o -17 1 1 9421.31 9704.14 60.58 o -15 1 1 2703.15 2713.61 20.85 o -13 1 1 11501.56 10441.77 76.61 o -11 1 1 15165.81 14277.99 100.04 o -9 1 1 2923.98 2981.44 23.25 o -7 1 1 7697.77 7715.60 63.46 o -5 1 1 7704.66 7441.24 61.97 o -3 1 1 2239.98 2333.60 20.32 o -1 1 1 10141.15 10839.07 266.24 o 1 1 1 7585.84 8035.31 73.66 o 3 1 1 433.09 443.18 5.21 o 5 1 1 55784.32 53969.11 1517.04 o 7 1 1 7817.75 8197.47 54.57 o 9 1 1 3734.58 3816.28 29.36 o 11 1 1 18094.53 17136.90 117.59 o 13 1 1 219.57 235.32 4.82 o 15 1 1 807.82 897.30 9.21 o 17 1 1 336.53 391.77 5.28 o 19 1 1 328.69 321.66 4.53 o 21 1 1 2407.74 2401.70 21.42 o -22 2 1 42.18 58.64 1.84 o -20 2 1 12.07 16.46 1.30 o -18 2 1 12652.23 12434.25 79.74 o -16 2 1 5428.94 5575.99 36.88 o -14 2 1 728.47 688.43 7.13 o -12 2 1 25169.68 22526.93 177.19 o -10 2 1 1989.59 1627.29 16.81 o -8 2 1 5228.20 5291.56 37.64 o -6 2 1 8730.72 8841.83 56.80 o -4 2 1 793.29 934.53 8.53 o -2 2 1 343.17 422.69 5.13 o 0 2 1 1317.38 1737.50 15.15 o 2 2 1 1324.01 1476.74 12.38 o 4 2 1 16065.55 16302.40 104.94 o 6 2 1 26502.96 25788.33 183.64 o 8 2 1 192.99 199.29 4.70 o 10 2 1 21365.68 19386.84 120.61 o 12 2 1 4333.47 4133.43 46.75 o 14 2 1 248.56 272.28 4.59 o 16 2 1 50.10 65.06 3.73 o 18 2 1 698.46 696.03 7.57 o 20 2 1 396.45 381.49 4.95 o -21 3 1 23.27 41.53 1.68 o -19 3 1 794.70 800.53 8.07 o -17 3 1 6857.19 7069.09 45.12 o -15 3 1 1945.10 1916.45 14.21 o -13 3 1 7993.71 7872.01 45.17 o -11 3 1 10373.92 9099.17 89.02 o -9 3 1 1834.38 1732.85 18.02 o -7 3 1 5650.53 5720.03 41.69 o -5 3 1 3588.83 3554.78 25.42 o -3 3 1 655.45 738.21 8.54 o -1 3 1 4764.41 4800.86 33.42 o 1 3 1 4135.17 4083.17 29.78 o 3 3 1 444.09 454.53 6.59 o 5 3 1 30660.15 28395.76 206.79 o 7 3 1 6014.70 5715.41 41.36 o 9 3 1 3098.28 2912.04 26.74 o 11 3 1 11271.16 10910.07 62.74 o 13 3 1 86.66 104.17 3.03 o 15 3 1 643.10 713.64 7.84 o 17 3 1 260.54 293.73 4.41 o 19 3 1 234.71 226.82 3.64 o -20 4 1 13.53 15.54 1.34 o -18 4 1 8203.61 8027.49 51.57 o -16 4 1 3390.78 3612.12 24.64 o -14 4 1 411.61 412.24 5.04 o -12 4 1 14970.25 14546.39 77.32 o -10 4 1 1377.37 1355.78 10.56 o -8 4 1 2736.85 2563.39 26.68 o -6 4 1 4448.24 4043.28 35.89 o -4 4 1 362.41 394.16 7.39 o -2 4 1 47.56 80.92 3.39 o 0 4 1 43.81 117.40 4.33 o 2 4 1 775.88 754.11 11.12 o 4 4 1 8914.46 7942.02 60.15 o 6 4 1 13940.74 12153.99 92.73 o 8 4 1 87.86 105.08 2.80 o 10 4 1 12003.49 11801.87 64.04 o 12 4 1 2668.99 2744.69 17.64 o 14 4 1 141.41 160.73 2.96 o 16 4 1 37.92 53.21 2.49 o 18 4 1 441.84 426.49 5.29 o -17 5 1 3635.17 3625.09 27.92 o -15 5 1 1100.95 1136.15 9.49 o -13 5 1 3953.93 3982.20 26.19 o -11 5 1 5471.97 5484.61 31.49 o -9 5 1 788.43 772.40 6.78 o -7 5 1 2893.45 2969.92 18.27 o -5 5 1 1498.35 1602.49 11.48 o -3 5 1 237.12 265.88 3.73 o -1 5 1 2040.63 2110.75 14.17 o 1 5 1 2104.17 2217.51 15.06 o 3 5 1 391.90 407.04 5.07 o 5 5 1 13683.42 13346.65 70.29 o 7 5 1 3030.27 2949.07 18.60 o 9 5 1 1566.55 1667.12 11.78 o 11 5 1 5426.94 5474.30 31.31 o 13 5 1 51.24 65.41 2.63 o 15 5 1 372.47 402.49 5.30 o -14 6 1 221.10 205.25 2.83 o -12 6 1 6560.40 6564.69 41.58 o -10 6 1 671.48 769.37 6.47 o -8 6 1 1405.38 1432.01 10.17 o -6 6 1 1795.84 1880.73 12.54 o -4 6 1 160.58 175.61 2.97 o -2 6 1 31.98 41.20 1.78 o 0 6 1 7.76 29.66 2.13 o 2 6 1 226.75 262.69 3.80 o 4 6 1 3601.47 3730.37 22.57 o 6 6 1 6173.94 6363.42 35.16 o 8 6 1 13.13 28.51 1.54 o 10 6 1 5204.14 5285.18 31.30 o 12 6 1 1221.43 1267.82 10.51 o -9 7 1 310.87 287.32 3.66 o -7 7 1 1144.33 1196.79 8.72 o -5 7 1 551.44 607.73 5.38 o -3 7 1 122.98 121.73 2.18 o -1 7 1 822.16 862.29 6.97 o 1 7 1 861.44 969.97 7.72 o 3 7 1 222.18 225.69 2.90 o 5 7 1 5070.97 5296.60 31.24 o 7 7 1 1124.41 1201.22 9.26 o 9 7 1 555.28 582.80 7.98 o -24 0 2 5489.86 5140.00 84.62 o -22 0 2 5443.74 5485.67 61.09 o -20 0 2 726.39 692.45 10.79 o -18 0 2 8074.33 7740.85 72.81 o -16 0 2 29.55 41.25 3.25 o -14 0 2 305.86 305.47 9.14 o -12 0 2 9063.74 9080.68 128.77 o -10 0 2 13205.45 14061.73 196.23 o -8 0 2 22743.67 25172.75 606.53 o -6 0 2 28787.10 31718.29 983.21 o -4 0 2 5412.60 5672.54 55.05 o -2 0 2 15353.54 14214.90 287.07 o 0 0 2 10275.91 9902.56 177.80 o 2 0 2 44.41 132.36 8.68 o 4 0 2 577.76 644.60 8.56 o 6 0 2 2459.73 2599.89 26.74 o 8 0 2 169.85 149.53 4.55 o 10 0 2 22700.89 21601.06 246.62 o 12 0 2 5661.94 5129.31 61.34 o 14 0 2 792.05 872.42 12.74 o 16 0 2 9376.08 9487.68 87.91 o 18 0 2 1927.59 1990.79 22.80 o 20 0 2 1498.89 1493.72 20.42 o -23 1 2 8041.09 8095.82 66.03 o -21 1 2 248.27 272.36 4.06 o -19 1 2 1517.16 1657.65 14.08 o -17 1 2 1368.52 1420.03 12.06 o -15 1 2 75.30 102.81 3.10 o -13 1 2 5054.83 4973.30 39.91 o -11 1 2 9429.73 9392.31 66.69 o -9 1 2 123.67 145.81 3.96 o -7 1 2 44461.21 28156.26 618.20 o -5 1 2 15941.92 15764.13 202.35 o -3 1 2 6261.58 6320.17 47.43 o -1 1 2 17222.73 18307.67 620.30 o 1 1 2 1899.99 2040.42 15.86 o 3 1 2 4057.76 4515.36 34.59 o 5 1 2 1886.23 2172.81 17.19 o 7 1 2 1877.88 1913.96 16.14 o 9 1 2 7059.36 7000.44 48.13 o 11 1 2 23604.72 21459.13 154.70 o 13 1 2 10187.31 10698.37 68.29 o 15 1 2 11534.01 11662.50 77.26 o 17 1 2 6323.27 6458.05 45.34 o 19 1 2 5.98 17.36 3.01 o 21 1 2 192.56 152.29 7.03 o -22 2 2 4703.10 4725.82 38.49 o -20 2 2 646.11 624.70 6.83 o -18 2 2 6876.81 6831.47 43.81 o -16 2 2 18.43 26.87 2.05 o -14 2 2 238.33 244.53 3.68 o -12 2 2 7658.82 7067.92 63.74 o -10 2 2 9391.29 9065.39 68.07 o -8 2 2 15777.00 15119.99 98.96 o -6 2 2 24019.49 23184.42 232.23 o -4 2 2 3320.88 3243.23 22.36 o -2 2 2 11519.46 11678.93 61.66 o 0 2 2 6869.48 6967.85 52.16 o 2 2 2 94.29 88.32 2.72 o 4 2 2 305.48 332.09 5.19 o 6 2 2 2083.96 2105.92 18.50 o 8 2 2 131.41 132.83 3.87 o 10 2 2 18930.54 16610.07 112.34 o 12 2 2 4686.90 4830.46 32.30 o 14 2 2 691.47 724.02 7.88 o 16 2 2 7783.90 7679.96 49.72 o 18 2 2 1698.47 1734.27 14.49 o 20 2 2 1325.05 1254.13 13.77 o -21 3 2 151.79 177.43 3.09 o -19 3 2 1029.99 1123.62 9.91 o -17 3 2 989.12 1012.62 8.87 o -15 3 2 37.46 53.21 2.09 o -13 3 2 3411.91 3522.88 22.67 o -11 3 2 6278.15 5733.37 52.98 o -9 3 2 69.03 71.50 3.72 o -7 3 2 27725.98 25551.42 171.68 o -5 3 2 8620.00 7870.64 49.64 o -3 3 2 2230.98 2147.12 16.58 o -1 3 2 12174.15 11692.11 70.51 o 1 3 2 885.15 872.92 10.10 o 3 3 2 1720.80 1838.24 16.82 o 5 3 2 1191.72 1165.42 13.11 o 7 3 2 1157.53 1060.95 13.06 o 9 3 2 4865.73 4617.86 41.32 o 11 3 2 16685.30 16194.29 87.69 o 13 3 2 7494.68 7580.28 47.70 o 15 3 2 8499.56 8445.60 54.28 o 17 3 2 4524.92 4541.48 34.16 o 19 3 2 6.88 22.59 2.41 o -20 4 2 458.29 439.91 4.96 o -18 4 2 4395.18 4447.58 29.23 o -16 4 2 3.78 11.32 0.94 o -14 4 2 129.14 135.28 2.86 o -12 4 2 4565.63 4632.48 28.78 o -10 4 2 4741.82 4811.65 29.77 o -8 4 2 7476.93 6525.30 76.30 o -6 4 2 14258.17 12684.14 107.70 o -4 4 2 1454.96 1356.97 15.31 o -2 4 2 5996.11 5389.96 39.47 o 0 4 2 3561.81 3164.57 27.78 o 2 4 2 47.03 42.98 3.06 o 4 4 2 109.19 116.24 4.91 o 6 4 2 1351.58 1365.08 10.86 o 8 4 2 82.54 99.97 3.28 o 10 4 2 11411.54 10937.59 63.21 o 12 4 2 2759.42 2778.51 18.95 o 14 4 2 446.44 479.72 5.40 o 16 4 2 4572.98 4423.76 32.86 o -17 5 2 519.93 515.01 5.12 o -15 5 2 10.18 19.26 1.48 o -13 5 2 1768.95 1823.40 13.70 o -11 5 2 3094.51 3274.26 21.62 o -9 5 2 50.53 64.32 2.51 o -7 5 2 12368.00 12266.28 69.42 o -5 5 2 4553.41 4586.86 26.98 o -3 5 2 1048.76 1131.13 9.05 o -1 5 2 5809.51 5950.23 34.02 o 1 5 2 540.20 592.17 5.99 o 3 5 2 534.37 595.50 5.96 o 5 5 2 674.77 681.24 7.27 o 7 5 2 525.25 532.31 5.88 o 9 5 2 2427.04 2436.46 16.90 o 11 5 2 9317.88 9173.64 53.54 o 13 5 2 4301.10 4152.65 25.76 o 15 5 2 4520.36 4260.47 33.22 o -14 6 2 53.44 62.70 1.52 o -12 6 2 2009.18 2095.40 17.65 o -10 6 2 2192.35 2188.42 14.80 o -8 6 2 3019.09 3125.10 20.25 o -6 6 2 6221.54 6334.12 35.91 o -4 6 2 624.82 659.80 6.28 o -2 6 2 2409.18 2505.99 16.44 o 0 6 2 1613.10 1686.59 12.33 o 2 6 2 4.39 9.43 0.90 o 4 6 2 46.39 54.99 2.05 o 6 6 2 680.87 723.77 6.83 o 8 6 2 44.90 63.88 2.16 o 10 6 2 5302.49 5162.30 35.16 o 12 6 2 1179.75 1138.37 9.75 o -9 7 2 30.41 24.39 1.24 o -7 7 2 4374.54 4545.75 31.52 o -5 7 2 1876.94 1977.71 15.40 o -3 7 2 464.60 498.08 4.90 o -1 7 2 2138.02 2268.02 15.43 o 1 7 2 268.36 292.01 3.41 o 3 7 2 194.58 206.00 2.97 o 5 7 2 324.47 329.18 3.96 o 7 7 2 187.89 182.48 2.75 o -24 0 3 1914.62 1809.29 28.25 o -22 0 3 3100.07 3102.42 34.16 o -20 0 3 1477.99 1666.33 20.28 o -18 0 3 11372.91 11249.28 99.34 o -16 0 3 4353.11 4488.24 42.97 o -14 0 3 3676.86 3540.70 45.37 o -12 0 3 7493.76 7491.62 87.14 o -10 0 3 283.20 356.48 8.01 o -8 0 3 104.11 147.26 4.31 o -6 0 3 7745.02 8160.89 80.24 o -4 0 3 2255.48 2433.46 25.06 o 0 0 3 24504.32 26295.97 740.38 o 2 0 3 4189.28 4448.23 40.31 o 4 0 3 19074.49 19951.79 162.87 o 6 0 3 7109.58 7583.19 67.19 o 8 0 3 669.82 654.97 11.01 o 10 0 3 601.33 604.43 13.55 o 12 0 3 2892.13 3154.64 36.00 o 14 0 3 3857.04 4083.83 41.40 o 16 0 3 7961.82 8392.17 77.53 o 18 0 3 1201.14 1208.39 17.92 o 20 0 3 3743.50 3427.92 101.44 o -23 1 3 3506.69 3406.42 28.22 o -21 1 3 261.04 276.93 5.14 o -19 1 3 7806.73 7964.40 51.29 o -17 1 3 11890.56 12058.12 75.89 o -15 1 3 837.87 821.06 7.42 o -13 1 3 8401.25 7965.90 59.68 o -11 1 3 878.88 886.07 10.79 o -9 1 3 148.24 195.17 4.01 o -7 1 3 3980.50 4135.68 31.48 o -5 1 3 23935.23 17628.22 941.00 o -3 1 3 12162.31 12114.39 110.74 o -1 1 3 37004.82 38564.82 1063.22 o 1 1 3 10697.85 10751.30 68.71 o 5 1 3 19855.95 20190.73 125.51 o 7 1 3 1.26 24.39 1.90 o 9 1 3 119.39 117.67 3.83 o 11 1 3 784.13 789.21 8.60 o 13 1 3 2765.76 2888.25 21.21 o 15 1 3 4082.57 4268.06 30.84 o 17 1 3 4114.42 4338.14 30.41 o 19 1 3 456.30 422.13 6.55 o -22 2 3 2693.03 2721.36 21.72 o -20 2 3 1271.87 1395.85 11.45 o -18 2 3 9681.29 9746.72 55.67 o -16 2 3 3563.68 3600.77 23.09 o -14 2 3 2963.96 2999.99 18.84 o -12 2 3 6388.00 6035.04 55.62 o -10 2 3 164.05 168.14 4.50 o -8 2 3 144.13 179.51 4.23 o -6 2 3 5969.20 5670.86 43.77 o -4 2 3 1294.14 1278.19 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