#------------------------------------------------------------------------------ #$Date: 2022-01-16 16:30:38 +0200 (Sun, 16 Jan 2022) $ #$Revision: 272065 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/13/56/4135636.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_4135636 _cell_angle_alpha 90.000 _cell_angle_beta 96.145 _cell_angle_gamma 90.000 _cell_length_a 18.6097 _cell_length_b 19.5333 _cell_length_c 16.7214 _exptl_crystal_F_000 3000.00 _reflns_d_resolution_high 0.8293 _cod_data_source_file jw1874.fcf _cod_data_source_block jw1874 _shelx_title ' JW1874 in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 428.67 _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 7661.57 7981.64 237.98 o 4 0 0 6534.10 5724.91 175.42 o 6 0 0 27211.51 30764.65 1302.54 o 8 0 0 17944.96 17846.71 546.13 o 10 0 0 5574.97 6654.08 248.82 o 12 0 0 105.33 106.62 43.59 o 14 0 0 6628.54 6142.85 241.51 o 16 0 0 99.18 113.40 79.22 o 18 0 0 96.85 84.29 61.07 o 20 0 0 743.12 475.15 133.85 o 22 0 0 70.38 -120.60 120.60 o 1 1 0 11538.56 12938.27 333.87 o 3 1 0 1254.78 1517.77 41.08 o 5 1 0 722.84 552.76 21.93 o 7 1 0 6034.73 6449.13 157.88 o 9 1 0 100.05 77.60 9.96 o 11 1 0 7140.73 6586.43 185.76 o 13 1 0 648.02 581.65 40.95 o 15 1 0 308.80 359.70 54.25 o 17 1 0 3181.47 3081.07 192.67 o 19 1 0 43.40 14.96 44.34 o 21 1 0 1964.13 2143.68 103.21 o 0 2 0 49266.62 39454.22 1530.05 o 2 2 0 59.59 95.16 7.25 o 4 2 0 52962.79 57229.73 1251.22 o 6 2 0 42169.05 44976.58 1152.54 o 8 2 0 2191.58 1891.20 49.62 o 10 2 0 1400.30 1626.26 54.42 o 12 2 0 532.99 418.27 31.61 o 14 2 0 541.04 369.65 104.28 o 16 2 0 470.98 572.60 57.79 o 18 2 0 372.22 449.93 52.68 o 20 2 0 226.75 134.03 78.96 o 22 2 0 0.08 -92.40 92.40 o 1 3 0 7506.49 8848.35 227.47 o 3 3 0 10303.27 10088.76 262.20 o 5 3 0 3559.38 4524.77 130.40 o 7 3 0 150.65 271.95 11.75 o 9 3 0 0.61 56.37 14.95 o 11 3 0 1529.57 1601.38 95.54 o 13 3 0 4442.29 3905.91 124.58 o 15 3 0 613.87 538.85 72.56 o 17 3 0 204.88 299.23 87.98 o 19 3 0 21.96 253.33 55.78 o 21 3 0 44.40 -25.84 51.25 o 0 4 0 740.31 1195.47 48.67 o 2 4 0 22505.40 24207.12 658.94 o 4 4 0 14058.90 13295.11 347.12 o 6 4 0 3964.29 3697.74 105.47 o 8 4 0 11169.82 11350.01 239.99 o 10 4 0 1031.55 888.13 43.00 o 12 4 0 2742.53 3104.61 302.96 o 14 4 0 181.56 151.35 85.37 o 16 4 0 272.54 187.26 69.82 o 18 4 0 90.59 108.31 46.67 o 20 4 0 1026.54 836.78 86.13 o 1 5 0 54.50 -344.40 518.42 o 3 5 0 252.69 286.25 19.17 o 5 5 0 22014.10 19984.50 530.42 o 7 5 0 741.00 1000.74 36.56 o 9 5 0 5299.69 6359.87 143.08 o 11 5 0 1743.91 1869.89 73.41 o 13 5 0 189.63 136.19 34.89 o 15 5 0 147.14 85.57 70.14 o 17 5 0 138.38 -10.70 82.22 o 19 5 0 69.72 -12.02 47.51 o 21 5 0 139.69 -14.41 74.24 o 0 6 0 1609.03 2340.68 114.83 o 2 6 0 1317.72 2371.82 74.56 o 4 6 0 4096.22 4656.02 141.53 o 6 6 0 2455.23 1576.99 62.83 o 8 6 0 10127.05 9969.75 189.94 o 10 6 0 11602.85 10929.16 274.14 o 12 6 0 1520.26 1641.81 221.06 o 14 6 0 3122.20 2607.89 290.98 o 16 6 0 1692.52 1524.80 81.61 o 18 6 0 335.29 347.76 64.84 o 20 6 0 314.72 -57.70 100.11 o 1 7 0 1421.15 1441.72 59.18 o 3 7 0 62.63 109.02 12.10 o 5 7 0 16859.72 14719.77 395.72 o 7 7 0 2427.50 2391.05 58.72 o 9 7 0 10234.03 10311.96 690.66 o 11 7 0 2767.84 3156.41 119.20 o 13 7 0 1521.58 1326.85 68.20 o 15 7 0 354.76 461.37 66.07 o 17 7 0 101.46 193.18 52.87 o 19 7 0 424.03 449.56 67.28 o 21 7 0 485.81 414.63 76.71 o 0 8 0 702.38 -380.25 617.35 o 2 8 0 115.64 148.24 12.68 o 4 8 0 25891.44 21452.66 1400.32 o 6 8 0 704.91 618.35 54.53 o 8 8 0 8.84 70.76 17.52 o 10 8 0 147.99 129.58 33.03 o 12 8 0 1305.29 1280.43 219.82 o 14 8 0 108.45 15.73 142.20 o 16 8 0 965.74 987.23 70.17 o 18 8 0 408.35 632.07 74.94 o 20 8 0 16.34 -106.51 106.51 o 1 9 0 12051.79 10441.04 354.70 o 3 9 0 130.29 181.22 13.39 o 5 9 0 4366.92 3721.53 113.73 o 7 9 0 2026.13 1611.77 53.16 o 9 9 0 542.98 486.58 83.06 o 11 9 0 3704.96 4269.47 172.80 o 13 9 0 563.05 683.24 58.40 o 15 9 0 2143.79 2290.05 128.65 o 17 9 0 236.28 460.87 102.40 o 19 9 0 47.38 -8.27 75.72 o 0 10 0 140.95 -107.07 992.56 o 2 10 0 2404.53 2158.31 110.68 o 4 10 0 2974.01 4462.02 215.22 o 6 10 0 250.27 356.73 67.81 o 8 10 0 5.12 22.80 25.44 o 10 10 0 5672.68 6186.57 208.56 o 12 10 0 33.04 210.86 168.27 o 14 10 0 1005.69 1280.37 156.19 o 16 10 0 88.15 22.53 161.93 o 18 10 0 27.47 -10.27 68.05 o 20 10 0 129.68 149.54 106.64 o 1 11 0 3515.47 3756.62 140.54 o 3 11 0 1660.15 2265.85 77.46 o 5 11 0 2167.86 2136.08 130.67 o 7 11 0 569.36 559.10 34.81 o 9 11 0 857.66 779.90 107.42 o 11 11 0 1083.08 1230.62 91.88 o 13 11 0 2113.48 1609.91 98.47 o 15 11 0 608.29 633.44 99.16 o 17 11 0 325.54 401.29 70.14 o 19 11 0 27.44 -48.66 74.58 o 0 12 0 11140.70 10645.09 511.10 o 2 12 0 2594.42 2888.19 99.92 o 4 12 0 4289.77 4956.71 339.69 o 6 12 0 978.87 1057.23 89.71 o 8 12 0 28.87 111.09 32.79 o 10 12 0 1933.54 2140.38 119.27 o 12 12 0 727.45 837.65 210.77 o 14 12 0 99.85 -73.65 209.45 o 16 12 0 2632.05 2259.71 138.24 o 18 12 0 279.21 326.37 87.84 o 1 13 0 0.58 168.53 47.15 o 3 13 0 215.83 245.81 38.18 o 5 13 0 244.62 599.94 93.29 o 7 13 0 2.41 141.89 40.32 o 9 13 0 1453.98 968.98 208.12 o 11 13 0 121.17 -62.00 122.61 o 13 13 0 2314.89 1908.69 125.96 o 15 13 0 481.44 766.52 120.54 o 17 13 0 908.99 348.61 98.41 o 0 14 0 4973.21 4664.71 250.40 o 2 14 0 1132.08 1211.31 59.80 o 4 14 0 979.03 1189.62 94.65 o 6 14 0 610.94 1002.33 85.91 o 8 14 0 1268.57 1218.93 75.73 o 10 14 0 2181.95 2016.18 174.70 o 12 14 0 2380.03 3207.07 352.99 o 14 14 0 659.30 1257.14 265.35 o 16 14 0 433.74 311.65 100.18 o 1 15 0 5.06 131.32 139.91 o 3 15 0 458.42 509.90 45.12 o 5 15 0 932.84 1028.54 81.57 o 7 15 0 131.43 -23.23 72.91 o 9 15 0 386.99 565.74 182.24 o 11 15 0 1047.10 810.23 152.82 o 13 15 0 1692.23 1593.21 151.44 o 15 15 0 585.22 646.17 162.15 o 17 15 0 915.71 635.75 192.80 o 0 16 0 6449.80 7400.88 553.46 o 2 16 0 10.12 26.63 85.56 o 4 16 0 977.21 1216.48 229.95 o 6 16 0 190.60 544.26 162.44 o 8 16 0 2258.88 1999.52 154.23 o 10 16 0 784.47 751.18 126.85 o 12 16 0 857.77 1192.19 252.39 o 14 16 0 325.93 159.26 159.82 o 16 16 0 236.75 105.20 116.14 o 1 17 0 2871.66 3666.34 373.45 o 3 17 0 1928.01 1753.54 143.94 o 5 17 0 3764.06 2722.21 266.31 o 7 17 0 196.00 149.76 89.11 o 9 17 0 1508.74 1884.29 190.07 o 11 17 0 902.13 504.46 197.72 o 13 17 0 966.16 1082.81 142.46 o 15 17 0 51.41 189.25 149.48 o 0 18 0 975.81 1075.60 156.94 o 2 18 0 54.15 -44.97 87.05 o 4 18 0 742.93 960.07 223.72 o 6 18 0 725.65 773.10 243.53 o 8 18 0 1248.10 987.35 153.19 o 10 18 0 144.12 390.31 200.10 o 12 18 0 278.17 -3.05 223.24 o 14 18 0 30.28 144.99 159.44 o 1 19 0 234.46 440.86 260.24 o 3 19 0 2526.75 2827.26 196.33 o 5 19 0 1438.56 2402.82 337.93 o 7 19 0 1225.37 1612.61 145.93 o 9 19 0 125.27 666.07 230.07 o 11 19 0 201.53 289.59 133.79 o 13 19 0 29.84 150.97 108.68 o 0 20 0 15.57 231.81 225.61 o 2 20 0 1171.19 1308.15 114.73 o 4 20 0 872.43 1528.31 298.98 o 6 20 0 216.41 886.90 221.53 o 8 20 0 4.81 -89.88 129.30 o 1 21 0 940.18 2653.32 394.64 o 3 21 0 877.93 1087.40 119.80 o 5 21 0 68.64 -97.16 135.20 o 7 21 0 12.51 225.64 131.36 o 0 22 0 757.30 848.35 157.77 o 2 22 0 4.61 45.87 88.22 o 4 22 0 1635.30 1781.97 320.78 o 6 22 0 0.27 357.89 243.11 o 1 23 0 36.28 8.36 99.20 o 3 23 0 1111.11 1086.70 121.44 o -22 0 1 74.65 72.55 119.40 o -20 0 1 628.71 564.69 108.50 o -18 0 1 127.64 50.01 53.84 o -16 0 1 2314.30 2596.96 171.15 o -14 0 1 4975.11 4460.97 183.86 o -12 0 1 135.89 257.72 32.68 o -10 0 1 21262.89 19074.06 596.13 o -8 0 1 2339.17 2059.60 76.69 o -6 0 1 3731.86 3449.64 119.33 o -4 0 1 18459.81 19288.12 525.22 o -2 0 1 392.43 405.21 16.63 o 0 0 1 19129.36 23612.93 771.57 o 2 0 1 49244.05 50299.95 1548.37 o 4 0 1 177070.08 170521.67 5281.26 o 6 0 1 5303.70 3779.10 153.91 o 8 0 1 12040.51 10782.53 434.50 o 10 0 1 601.59 501.56 50.52 o 12 0 1 1500.90 1367.76 68.34 o 14 0 1 12515.99 11807.30 827.88 o 16 0 1 3086.33 3086.70 171.06 o 18 0 1 300.49 139.21 62.37 o 20 0 1 499.74 310.46 112.36 o 22 0 1 745.66 738.47 151.80 o -21 1 1 51.36 78.45 53.64 o -19 1 1 351.76 451.21 52.51 o -17 1 1 1112.28 903.25 105.39 o -15 1 1 276.45 105.02 78.96 o -13 1 1 47.06 49.79 29.71 o -11 1 1 6501.26 6795.91 173.39 o -9 1 1 4241.43 3734.55 91.80 o -7 1 1 6806.09 6173.69 147.93 o -5 1 1 123.66 246.25 22.41 o -3 1 1 1359.21 1324.31 30.39 o -1 1 1 22294.10 26414.18 636.73 o 1 1 1 696.43 1326.68 30.25 o 3 1 1 9.76 100.64 6.64 o 5 1 1 77992.25 69227.02 1670.76 o 7 1 1 9002.79 9153.71 248.14 o 9 1 1 881.26 1182.87 37.01 o 11 1 1 2162.81 2313.41 80.37 o 13 1 1 1042.87 841.54 39.36 o 15 1 1 1851.25 1582.09 74.45 o 17 1 1 551.02 491.88 92.08 o 19 1 1 8.75 69.72 128.07 o 21 1 1 377.16 384.72 63.06 o -22 2 1 63.89 97.42 87.47 o -20 2 1 51.66 -70.54 70.54 o -18 2 1 87.36 100.98 43.52 o -16 2 1 4631.57 4299.49 181.47 o -14 2 1 1402.98 1305.78 199.48 o -12 2 1 7207.61 6405.52 172.78 o -10 2 1 8011.47 9497.93 205.69 o -8 2 1 13246.43 12684.34 282.70 o -6 2 1 23717.20 24681.90 584.03 o -4 2 1 68986.80 76849.51 1685.18 o -2 2 1 22135.64 23905.38 650.54 o 0 2 1 8559.73 9866.93 267.98 o 2 2 1 21751.36 20413.87 493.57 o 4 2 1 9217.83 9634.90 232.89 o 6 2 1 3251.88 2838.42 88.72 o 8 2 1 114.83 155.47 14.02 o 10 2 1 684.45 792.33 38.71 o 12 2 1 178.10 186.19 28.80 o 14 2 1 2038.32 1855.03 114.20 o 16 2 1 521.81 472.21 61.34 o 18 2 1 0.58 81.65 45.97 o 20 2 1 609.68 383.32 103.24 o 22 2 1 3.59 -90.32 90.32 o -21 3 1 10.57 -53.85 53.85 o -19 3 1 83.62 61.72 45.52 o -17 3 1 646.88 403.90 88.60 o -15 3 1 661.69 752.74 73.47 o -13 3 1 2130.61 1784.12 77.06 o -11 3 1 2513.48 2726.88 83.69 o -9 3 1 792.28 736.33 30.72 o -7 3 1 5615.26 5218.10 137.77 o -5 3 1 517.19 976.42 30.92 o -3 3 1 5094.14 5875.69 156.67 o -1 3 1 7510.34 10036.13 239.87 o 1 3 1 1426.93 1067.01 34.31 o 3 3 1 48868.83 49903.21 1157.11 o 5 3 1 25635.21 27907.71 702.78 o 7 3 1 3410.11 4023.88 106.56 o 9 3 1 634.58 953.20 35.23 o 11 3 1 1995.98 2170.75 75.39 o 13 3 1 729.85 920.14 47.78 o 15 3 1 1779.24 1726.50 89.42 o 17 3 1 5967.45 6216.08 336.47 o 19 3 1 676.26 840.04 73.32 o 21 3 1 27.61 3.22 60.07 o -22 4 1 797.45 1083.69 114.44 o -20 4 1 672.98 289.72 93.38 o -18 4 1 6.42 64.86 44.97 o -16 4 1 705.51 629.17 78.07 o -14 4 1 4408.96 3873.16 349.44 o -12 4 1 262.41 253.16 38.14 o -10 4 1 693.67 1212.89 51.28 o -8 4 1 1.12 40.31 10.00 o -6 4 1 19745.25 19098.72 535.97 o -4 4 1 28076.13 31815.04 701.53 o -2 4 1 79058.93 89231.83 2111.39 o 0 4 1 26634.87 31308.12 918.80 o 2 4 1 80685.29 77703.45 1924.28 o 4 4 1 1.48 55.61 8.32 o 6 4 1 2138.82 2488.72 94.10 o 8 4 1 126.19 175.57 13.32 o 10 4 1 3154.56 3379.07 90.60 o 12 4 1 5543.16 5663.99 164.00 o 14 4 1 157.75 138.46 86.75 o 16 4 1 261.34 188.93 58.87 o 18 4 1 4.81 128.17 47.10 o 20 4 1 128.54 150.50 105.18 o -21 5 1 203.00 50.02 51.07 o -19 5 1 0.69 75.26 50.41 o -17 5 1 80.42 85.56 126.12 o -15 5 1 1717.21 1836.59 104.97 o -13 5 1 377.14 304.40 43.44 o -11 5 1 2754.89 3058.79 112.93 o -9 5 1 2933.82 3083.94 69.88 o -7 5 1 2582.90 2549.60 70.45 o -5 5 1 19015.50 17170.63 386.17 o -3 5 1 5.43 132.36 12.95 o -1 5 1 18670.10 14828.83 1640.05 o 1 5 1 65781.91 72538.20 6501.56 o 3 5 1 34551.71 36031.95 941.40 o 5 5 1 7175.47 6035.65 180.31 o 7 5 1 14399.82 12132.14 279.99 o 9 5 1 844.42 812.80 30.31 o 11 5 1 13046.35 14893.78 405.43 o 13 5 1 3667.22 3809.78 114.16 o 15 5 1 1729.92 1847.46 92.25 o 17 5 1 48.29 408.91 90.17 o 19 5 1 1991.41 2515.57 111.31 o 21 5 1 307.46 577.16 68.94 o -20 6 1 6.17 -174.10 202.01 o -18 6 1 1630.18 1415.98 89.79 o -16 6 1 2008.90 1916.20 91.95 o -14 6 1 5976.48 5694.33 334.35 o -12 6 1 282.76 212.67 147.14 o -10 6 1 3101.53 3241.71 93.88 o -8 6 1 14.35 37.39 13.51 o -6 6 1 16135.68 16088.10 414.03 o -4 6 1 1811.99 2313.02 69.87 o -2 6 1 54541.86 53413.26 1328.83 o 0 6 1 43670.20 40768.43 1106.24 o 2 6 1 6207.23 7924.39 219.65 o 4 6 1 4808.54 4722.67 137.58 o 6 6 1 2626.17 2378.55 99.42 o 8 6 1 241.29 263.50 18.13 o 10 6 1 2960.93 2744.48 81.19 o 12 6 1 361.29 575.50 200.68 o 14 6 1 2589.04 2829.36 302.81 o 16 6 1 2205.93 2200.92 102.79 o 18 6 1 142.71 159.02 48.70 o 20 6 1 557.83 541.90 98.78 o -21 7 1 33.29 -61.85 168.92 o -19 7 1 26.57 56.15 53.18 o -17 7 1 149.68 272.11 144.16 o -15 7 1 694.85 635.40 68.34 o -13 7 1 39.02 63.28 35.24 o -11 7 1 825.42 1147.20 76.92 o -9 7 1 2300.90 2109.67 131.42 o -7 7 1 1682.44 1875.48 52.68 o -5 7 1 20393.81 16956.29 481.38 o -3 7 1 2096.14 1980.27 66.39 o -1 7 1 51.99 -104.06 1221.71 o 1 7 1 322.96 -405.65 755.09 o 3 7 1 4660.83 3863.39 118.88 o 5 7 1 549.36 624.28 24.53 o 7 7 1 1129.65 1962.40 61.39 o 9 7 1 16788.28 16679.38 1152.43 o 11 7 1 2020.42 2213.46 86.62 o 13 7 1 88.02 124.38 32.94 o 15 7 1 179.65 246.83 72.32 o 17 7 1 939.21 833.34 118.34 o 19 7 1 1148.17 878.98 269.23 o 21 7 1 76.11 164.24 83.29 o -18 8 1 299.82 415.49 55.78 o -16 8 1 1263.66 1279.81 76.54 o -14 8 1 4359.68 3728.36 253.17 o -12 8 1 3761.41 3098.13 290.26 o -10 8 1 1259.42 1147.03 47.36 o -8 8 1 5900.17 6102.63 131.15 o -6 8 1 4479.12 4337.85 125.23 o -4 8 1 898.34 1468.56 59.64 o -2 8 1 5059.98 4135.09 123.03 o 0 8 1 143.44 328.14 17.56 o 2 8 1 957.74 803.99 32.78 o 4 8 1 594.36 448.82 43.49 o 6 8 1 14467.76 14574.93 361.58 o 8 8 1 3104.29 2957.04 78.66 o 10 8 1 452.45 549.08 40.65 o 12 8 1 266.12 360.92 188.18 o 14 8 1 1309.31 1179.00 170.11 o 16 8 1 232.30 172.23 86.05 o 18 8 1 1196.57 956.79 91.96 o 20 8 1 729.78 451.93 117.83 o -19 9 1 684.56 757.57 86.59 o -17 9 1 6.06 8.15 77.60 o -15 9 1 266.88 236.53 78.10 o -13 9 1 156.37 118.69 43.94 o -11 9 1 147.75 200.71 58.97 o -9 9 1 4499.53 4521.16 243.02 o -7 9 1 879.78 814.71 36.03 o -5 9 1 1106.86 794.97 33.13 o -3 9 1 3633.39 3534.93 105.38 o -1 9 1 18046.96 21056.52 825.24 o 1 9 1 2738.27 2605.75 111.59 o 3 9 1 586.59 475.56 30.82 o 5 9 1 2663.99 2625.38 86.87 o 7 9 1 16041.22 16414.34 384.83 o 9 9 1 1095.92 1226.58 94.00 o 11 9 1 133.43 112.87 60.89 o 13 9 1 42.39 41.76 48.03 o 15 9 1 2597.71 2804.03 144.15 o 17 9 1 431.95 333.97 73.28 o 19 9 1 10.69 -77.45 77.45 o -20 10 1 88.82 18.01 107.81 o -18 10 1 323.19 343.79 109.70 o -16 10 1 302.69 87.84 151.55 o -14 10 1 1066.72 775.33 226.84 o -12 10 1 1951.79 2115.51 258.55 o -10 10 1 2881.05 2441.70 121.21 o -8 10 1 601.54 661.21 36.63 o -6 10 1 473.55 1026.81 57.90 o -4 10 1 1469.59 1356.42 89.92 o -2 10 1 3081.70 2563.03 83.79 o 0 10 1 15459.50 14296.85 474.98 o 2 10 1 18828.52 18152.88 507.32 o 4 10 1 633.11 787.87 69.31 o 6 10 1 200.01 68.45 55.23 o 8 10 1 30.91 101.95 26.59 o 10 10 1 802.23 751.77 54.12 o 12 10 1 536.37 680.20 199.92 o 14 10 1 2866.53 2903.18 237.52 o 16 10 1 493.08 111.31 234.88 o 18 10 1 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