#------------------------------------------------------------------------------ #$Date: 2023-11-01 18:48:06 +0000 (Wed, 01 Nov 2023) $ #$Revision: 287203 $ #$URL: svn://www.crystallography.net/cod/hkl/4/51/94/4519454.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_4519454 _cell_angle_alpha 90.000 _cell_angle_beta 95.985 _cell_angle_gamma 90.000 _cell_length_a 6.1060 _cell_length_b 8.1616 _cell_length_c 14.2115 _exptl_crystal_F_000 412.00 _reflns_d_resolution_high 0.8195 _cod_data_source_file S08_Pq-I2-P21_c.fcf _cod_data_source_block jw25381 _shelx_title ' jw25381_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.78 _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 1 0 0 3082.21 3463.19 167.61 o 2 0 0 9071.52 10367.20 268.69 o 3 0 0 21313.16 21459.17 554.19 o 4 0 0 2935.51 2894.40 63.73 o 5 0 0 2198.18 2109.03 70.61 o 6 0 0 3522.12 3213.60 197.54 o 7 0 0 85.98 74.81 20.28 o 1 1 0 1926.25 2040.72 48.88 o 2 1 0 5172.57 5336.28 114.45 o 3 1 0 529.20 598.19 12.91 o 4 1 0 571.54 547.89 13.64 o 5 1 0 1193.54 1168.82 23.55 o 6 1 0 0.38 -1.74 4.79 o 7 1 0 338.67 355.72 17.30 o 0 2 0 5165.96 5039.00 152.53 o 1 2 0 11599.92 12407.18 227.38 o 2 2 0 3926.85 4263.41 92.45 o 3 2 0 5457.18 5409.69 102.16 o 4 2 0 797.60 809.51 17.23 o 5 2 0 543.08 532.27 12.46 o 6 2 0 721.75 708.65 18.90 o 7 2 0 68.07 66.27 10.45 o 1 3 0 11905.96 11855.94 307.90 o 2 3 0 5958.26 5806.96 125.00 o 3 3 0 35.94 42.51 3.72 o 4 3 0 6175.53 6003.03 131.36 o 5 3 0 2380.85 2417.40 48.28 o 6 3 0 3.86 1.01 3.44 o 7 3 0 1072.63 1071.89 47.84 o 0 4 0 2349.91 2230.67 73.86 o 1 4 0 1120.97 1123.39 27.20 o 2 4 0 2131.77 2123.97 66.13 o 3 4 0 716.39 657.67 26.02 o 4 4 0 235.64 220.14 9.93 o 5 4 0 302.90 291.89 9.90 o 6 4 0 323.94 315.61 12.13 o 1 5 0 2541.11 2357.08 49.80 o 2 5 0 2008.83 1892.89 43.30 o 3 5 0 139.85 139.06 8.41 o 4 5 0 1485.57 1420.28 38.98 o 5 5 0 670.67 671.99 17.97 o 6 5 0 96.61 98.92 7.35 o 0 6 0 7466.43 7500.52 230.15 o 1 6 0 1769.73 1734.87 41.04 o 2 6 0 1183.93 1067.53 26.95 o 3 6 0 6265.45 5817.02 156.89 o 4 6 0 265.42 290.65 13.79 o 5 6 0 538.86 513.99 17.54 o 1 7 0 148.26 167.20 8.97 o 2 7 0 203.74 194.97 10.50 o 3 7 0 61.49 53.89 7.75 o 4 7 0 34.46 35.89 6.59 o 5 7 0 104.79 118.27 11.39 o 0 8 0 1665.18 1806.39 74.04 o 1 8 0 370.54 379.00 16.45 o 2 8 0 354.19 371.33 18.23 o 3 8 0 669.17 721.02 28.65 o 4 8 0 295.29 257.65 18.62 o 1 9 0 802.97 774.32 38.50 o 2 9 0 825.64 920.40 111.01 o 3 9 0 2.72 13.64 17.13 o -7 1 1 1243.17 1211.57 41.96 o -6 1 1 902.32 886.84 26.38 o -5 1 1 896.39 857.85 18.16 o -4 1 1 7510.00 7301.34 128.89 o -3 1 1 2130.07 2099.37 44.25 o -2 1 1 6655.08 7071.96 140.20 o -1 1 1 16652.41 17302.66 400.36 o 0 1 1 598.89 660.33 18.41 o 1 1 1 9095.90 9443.97 200.10 o 2 1 1 19088.20 18381.11 405.15 o 3 1 1 559.76 501.89 12.23 o 4 1 1 3518.59 3437.72 59.18 o 5 1 1 3376.80 3289.55 61.41 o 6 1 1 401.51 400.98 15.96 o 7 1 1 327.48 347.59 18.18 o -7 2 1 7.31 5.04 7.39 o -6 2 1 1266.33 1274.52 27.87 o -5 2 1 3443.63 3362.97 61.69 o -4 2 1 0.47 3.99 1.94 o -3 2 1 9050.83 9294.23 199.25 o -2 2 1 9120.60 9410.05 185.51 o -1 2 1 2874.71 3149.42 68.21 o 0 2 1 18946.65 19077.58 439.37 o 1 2 1 29481.20 29374.25 782.14 o 2 2 1 101.52 101.67 4.44 o 3 2 1 8037.12 7927.44 158.05 o 4 2 1 4852.59 4875.58 87.40 o 5 2 1 49.72 54.19 5.96 o 6 2 1 1951.78 1912.94 51.08 o 7 2 1 522.64 558.43 24.47 o -7 3 1 22.01 19.81 11.59 o -6 3 1 4.82 4.26 3.66 o -5 3 1 8.48 9.46 2.99 o -4 3 1 12.37 19.30 3.85 o -3 3 1 60.90 72.80 6.29 o -2 3 1 13.29 18.23 2.39 o -1 3 1 34.58 31.41 3.06 o 0 3 1 258.39 257.52 7.55 o 1 3 1 1422.26 1462.97 30.73 o 2 3 1 29.43 52.22 4.30 o 3 3 1 94.35 101.86 5.15 o 4 3 1 20.06 19.32 3.33 o 5 3 1 399.81 348.17 15.38 o 6 3 1 4.68 5.98 3.38 o 7 3 1 23.83 23.27 11.36 o -6 4 1 1329.36 1347.82 33.60 o -5 4 1 2378.74 2390.05 50.87 o -4 4 1 5.05 0.73 3.14 o -3 4 1 5776.84 5762.52 126.19 o -2 4 1 15275.12 15045.91 349.95 o -1 4 1 195.45 195.51 7.50 o 0 4 1 12019.39 11236.92 239.22 o 1 4 1 10058.96 10145.12 237.65 o 2 4 1 180.94 196.58 9.56 o 3 4 1 7404.00 7135.32 169.21 o 4 4 1 3042.88 3019.66 68.19 o 5 4 1 68.35 66.28 4.97 o 6 4 1 1337.33 1342.40 39.03 o -6 5 1 150.65 186.64 12.88 o -5 5 1 359.55 355.83 14.15 o -4 5 1 2619.51 2486.79 70.26 o -3 5 1 662.43 664.51 20.77 o -2 5 1 2264.50 2192.75 54.15 o -1 5 1 4687.09 4399.95 126.92 o 0 5 1 1436.80 1386.04 33.85 o 1 5 1 3611.43 3474.72 83.20 o 2 5 1 2597.81 2498.16 64.59 o 3 5 1 448.27 416.22 15.31 o 4 5 1 529.66 552.17 18.70 o 5 5 1 1264.26 1307.44 47.14 o 6 5 1 55.10 55.01 6.25 o -5 6 1 69.21 70.70 8.30 o -4 6 1 11.46 21.84 5.93 o -3 6 1 744.14 765.97 27.52 o -2 6 1 197.42 192.23 8.86 o -1 6 1 7.34 9.90 3.37 o 0 6 1 479.88 469.24 14.27 o 1 6 1 315.95 324.95 9.56 o 2 6 1 20.73 23.33 3.91 o 3 6 1 14.63 22.05 4.40 o 4 6 1 66.27 65.47 6.94 o 5 6 1 9.12 8.12 5.12 o -5 7 1 230.17 174.51 12.35 o -4 7 1 1218.29 1228.28 39.30 o -3 7 1 418.46 393.32 17.51 o -2 7 1 468.63 471.74 18.50 o -1 7 1 4246.38 4199.26 101.89 o 0 7 1 276.61 315.95 12.34 o 1 7 1 899.41 886.58 23.44 o 2 7 1 3062.51 3003.63 75.02 o 3 7 1 278.46 276.09 23.02 o 4 7 1 594.89 568.17 21.00 o 5 7 1 1051.97 987.46 44.98 o -4 8 1 63.53 36.06 10.32 o -3 8 1 614.76 656.33 26.78 o -2 8 1 638.59 663.66 27.12 o -1 8 1 2.65 -4.51 4.51 o 0 8 1 972.72 1052.09 32.94 o 1 8 1 715.15 765.60 25.81 o 2 8 1 7.60 7.93 5.42 o 3 8 1 647.38 665.02 27.67 o 4 8 1 556.38 570.46 26.17 o -3 9 1 37.52 51.05 18.88 o -2 9 1 41.51 59.14 10.62 o -1 9 1 10.25 5.43 14.51 o 0 9 1 82.68 75.82 15.18 o 1 9 1 78.89 88.57 12.85 o 2 9 1 155.63 188.41 21.14 o 3 9 1 11.89 21.68 16.09 o -7 0 2 439.16 437.54 46.04 o -6 0 2 1094.38 1072.94 35.76 o -5 0 2 7081.08 6736.17 208.69 o -4 0 2 3262.03 3233.56 71.21 o -3 0 2 5671.27 5734.03 134.81 o -1 0 2 3787.32 4093.35 123.92 o 0 0 2 1096.52 1301.97 49.58 o 1 0 2 39116.14 34964.95 1812.24 o 2 0 2 3507.62 4103.04 141.76 o 3 0 2 3059.99 3006.83 65.66 o 4 0 2 10576.15 9430.31 425.68 o 5 0 2 544.64 505.34 38.55 o 6 0 2 1492.28 1375.35 108.58 o 7 0 2 1591.41 1513.95 128.32 o -7 1 2 327.41 345.93 24.81 o -6 1 2 194.06 198.26 9.72 o -5 1 2 103.98 107.00 5.10 o -4 1 2 2516.35 2536.10 49.12 o -3 1 2 2090.12 2090.06 44.05 o -2 1 2 12.43 12.89 1.29 o -1 1 2 14544.77 14668.48 339.51 o 0 1 2 600.76 683.99 17.17 o 1 1 2 10.47 22.62 2.21 o 2 1 2 4411.29 4593.38 86.46 o 3 1 2 3505.95 3604.71 69.37 o 4 1 2 554.14 547.39 12.16 o 5 1 2 925.46 884.79 32.02 o 6 1 2 119.45 117.73 9.32 o 7 1 2 0.95 -5.88 5.88 o -7 2 2 112.24 121.18 12.52 o -6 2 2 249.05 223.69 8.15 o -5 2 2 2286.72 2198.83 43.91 o -4 2 2 902.78 925.63 23.89 o -3 2 2 1217.74 1200.45 26.77 o -2 2 2 6788.55 7039.92 130.10 o -1 2 2 7060.32 7352.29 144.68 o 0 2 2 5309.48 5643.27 104.60 o 1 2 2 4439.21 4469.32 105.13 o 2 2 2 2630.18 2840.73 62.75 o 3 2 2 2298.10 2375.05 46.86 o 4 2 2 1897.08 1869.14 38.00 o 5 2 2 140.49 128.12 9.49 o 6 2 2 492.17 456.32 22.94 o 7 2 2 389.87 478.05 27.89 o -7 3 2 660.83 646.81 73.78 o -6 3 2 1831.98 1816.26 42.93 o -5 3 2 64.08 66.78 4.67 o -4 3 2 4103.13 4121.20 85.10 o -3 3 2 9617.33 10131.68 265.49 o -2 3 2 1268.88 1383.80 29.78 o -1 3 2 16617.21 16608.47 384.11 o 0 3 2 14324.09 14947.35 274.01 o 1 3 2 1424.72 1550.71 49.59 o 2 3 2 16703.31 16861.64 414.43 o 3 3 2 5597.18 5703.56 135.47 o 4 3 2 400.15 416.69 11.22 o 5 3 2 3337.43 3265.55 68.32 o 6 3 2 925.26 942.87 35.80 o -6 4 2 41.99 55.52 6.94 o -5 4 2 463.50 487.55 17.56 o -4 4 2 90.33 95.31 6.40 o -3 4 2 657.86 649.82 17.87 o -2 4 2 534.22 504.31 15.25 o -1 4 2 484.61 481.03 13.24 o 0 4 2 1085.94 1171.57 25.32 o 1 4 2 792.52 757.94 17.79 o 2 4 2 908.61 940.19 25.15 o 3 4 2 462.33 447.86 19.47 o 4 4 2 727.03 675.17 18.17 o 5 4 2 199.66 180.87 7.65 o 6 4 2 111.34 96.23 6.13 o -6 5 2 360.00 362.31 23.85 o -5 5 2 0.24 -2.13 4.09 o -4 5 2 1735.48 1694.90 45.04 o -3 5 2 404.15 404.74 13.50 o -2 5 2 1.57 0.40 3.03 o -1 5 2 3791.31 3622.98 79.03 o 0 5 2 2638.32 2658.23 71.00 o 1 5 2 460.95 470.73 11.87 o 2 5 2 3403.26 3364.13 81.73 o 3 5 2 989.21 1009.78 42.03 o 4 5 2 2.94 6.68 3.13 o 5 5 2 851.05 839.27 25.80 o 6 5 2 409.22 355.80 22.44 o -5 6 2 1739.11 1575.22 43.40 o -4 6 2 571.87 536.96 22.08 o -3 6 2 782.19 788.50 31.29 o -2 6 2 6184.27 5820.04 139.50 o -1 6 2 1159.56 1078.60 40.61 o 0 6 2 1789.51 1709.80 44.72 o 1 6 2 6779.51 6543.30 122.72 o 2 6 2 625.34 673.85 18.47 o 3 6 2 1133.84 1152.51 31.01 o 4 6 2 2637.22 2631.64 55.47 o 5 6 2 133.78 125.16 7.31 o -5 7 2 0.25 2.33 6.22 o -4 7 2 270.98 264.33 23.24 o -3 7 2 90.69 81.46 14.91 o -2 7 2 46.93 39.47 7.82 o -1 7 2 301.09 297.35 13.90 o 0 7 2 400.30 398.57 15.24 o 1 7 2 13.82 12.00 4.42 o 2 7 2 251.40 275.93 11.27 o 3 7 2 3.75 3.85 4.35 o 4 7 2 0.05 4.96 4.81 o 5 7 2 50.05 42.54 12.68 o -4 8 2 345.43 335.67 18.38 o -3 8 2 233.93 267.01 15.75 o -2 8 2 1344.73 1423.21 50.12 o -1 8 2 460.71 451.93 20.45 o 0 8 2 443.75 461.88 18.29 o 1 8 2 1304.62 1363.29 41.05 o 2 8 2 170.20 175.34 12.37 o 3 8 2 448.29 417.58 19.87 o 4 8 2 367.65 386.98 24.85 o -3 9 2 465.24 643.02 75.36 o -2 9 2 12.20 10.61 6.81 o -1 9 2 827.68 915.99 70.62 o 0 9 2 757.44 816.48 49.29 o 1 9 2 49.42 54.72 20.81 o 2 9 2 561.34 633.13 33.37 o -7 1 3 484.38 434.57 20.73 o -6 1 3 1931.96 1855.36 41.54 o -5 1 3 321.16 319.35 8.69 o -4 1 3 2568.81 2535.89 46.68 o -3 1 3 11562.48 11915.77 196.17 o -2 1 3 2359.52 2447.66 41.39 o -1 1 3 14654.58 15124.15 350.89 o 0 1 3 29080.39 27096.28 1528.14 o 1 1 3 1642.31 1746.47 33.47 o 2 1 3 6484.38 6689.85 133.07 o 3 1 3 11815.07 11546.06 214.28 o 4 1 3 622.20 647.17 14.97 o 5 1 3 2107.46 1952.88 52.63 o 6 1 3 1452.63 1480.30 45.20 o 7 1 3 8.77 16.76 7.02 o -7 2 3 943.56 994.76 36.86 o -6 2 3 1.40 -2.89 3.39 o -5 2 3 3768.29 3714.30 64.22 o -4 2 3 4338.52 4386.44 96.86 o -3 2 3 12.28 9.91 2.53 o -2 2 3 12748.67 12745.89 234.27 o -1 2 3 11781.68 11549.87 248.34 o 0 2 3 1248.39 1369.93 37.55 o 1 2 3 13585.78 14366.68 282.07 o 2 2 3 3983.88 3982.91 70.96 o 3 2 3 204.74 204.96 8.85 o 4 2 3 4053.03 3963.05 76.25 o 5 2 3 1903.29 1943.97 46.10 o 6 2 3 122.18 93.45 14.86 o 7 2 3 813.80 839.82 37.71 o -7 3 3 19.63 0.23 17.66 o -6 3 3 55.23 50.02 6.47 o -5 3 3 35.18 33.00 3.70 o -4 3 3 336.08 342.26 11.57 o -3 3 3 84.11 77.52 6.96 o -2 3 3 90.93 111.99 5.43 o -1 3 3 83.94 103.93 4.53 o 0 3 3 323.13 347.32 8.95 o 1 3 3 199.48 242.78 7.29 o 2 3 3 519.25 554.70 15.12 o 3 3 3 27.50 27.07 3.50 o 4 3 3 1.01 1.66 2.26 o 5 3 3 10.11 6.53 3.36 o 6 3 3 12.82 18.06 6.47 o -6 4 3 0.25 -1.74 4.82 o -5 4 3 2104.13 2100.73 48.63 o -4 4 3 4967.13 4917.89 118.21 o -3 4 3 60.35 61.10 5.25 o -2 4 3 6926.13 6930.85 182.77 o -1 4 3 7797.01 7889.71 156.24 o 0 4 3 103.80 97.26 4.52 o 1 4 3 8695.38 8598.20 183.95 o 2 4 3 5525.44 5500.09 119.47 o 3 4 3 450.87 450.80 11.16 o 4 4 3 4285.77 4282.03 87.23 o 5 4 3 1042.96 1091.41 27.25 o 6 4 3 94.17 87.23 10.59 o -6 5 3 875.46 881.97 26.83 o -5 5 3 154.31 149.47 10.96 o -4 5 3 928.44 913.56 29.92 o -3 5 3 2869.58 2845.68 96.86 o -2 5 3 681.94 658.22 18.04 o -1 5 3 2136.20 2133.04 52.54 o 0 5 3 4947.27 4856.55 105.50 o 1 5 3 984.46 992.18 23.14 o 2 5 3 2497.73 2541.62 63.57 o 3 5 3 2984.00 2906.29 72.18 o 4 5 3 89.87 105.19 5.83 o 5 5 3 605.53 615.17 18.48 o 6 5 3 608.29 612.36 33.33 o -5 6 3 85.85 59.88 7.22 o -4 6 3 60.68 53.18 7.50 o -3 6 3 212.74 198.12 21.69 o -2 6 3 172.93 174.96 15.53 o -1 6 3 183.71 175.17 10.20 o 0 6 3 39.08 40.02 4.26 o 1 6 3 196.92 189.89 7.69 o 2 6 3 184.26 190.82 8.34 o 3 6 3 59.76 67.77 5.97 o 4 6 3 210.36 208.53 13.42 o 5 6 3 21.22 19.59 5.71 o -5 7 3 226.87 226.57 18.18 o -4 7 3 975.20 924.39 35.75 o -3 7 3 2413.73 2387.21 79.81 o -2 7 3 110.53 95.12 9.23 o -1 7 3 1251.98 1190.37 37.42 o 0 7 3 4302.48 4334.91 118.55 o 1 7 3 183.49 198.40 14.45 o 2 7 3 1466.76 1414.22 41.88 o 3 7 3 1734.93 1755.43 38.08 o 4 7 3 65.33 56.71 7.08 o -4 8 3 195.14 212.32 21.69 o -3 8 3 2.34 20.25 7.33 o -2 8 3 1238.71 1294.36 46.54 o -1 8 3 440.96 480.00 18.91 o 0 8 3 11.76 9.74 5.18 o 1 8 3 908.73 940.01 58.31 o 2 8 3 737.39 722.90 21.95 o 3 8 3 23.80 25.57 5.93 o 4 8 3 367.31 346.82 27.80 o -3 9 3 118.74 161.55 29.72 o -2 9 3 26.69 26.05 7.37 o -1 9 3 316.34 318.46 21.45 o 0 9 3 77.95 77.12 9.56 o 1 9 3 3.75 -2.74 8.89 o 2 9 3 35.93 22.38 15.04 o -7 0 4 1177.85 1162.23 139.86 o -6 0 4 1746.92 1682.32 58.42 o -5 0 4 2182.73 2062.32 60.01 o -4 0 4 9726.45 9852.41 231.10 o -3 0 4 1872.65 2016.95 64.96 o -2 0 4 4209.65 4056.45 154.63 o -1 0 4 32539.12 24510.43 1272.71 o 0 0 4 4929.31 5112.09 154.68 o 1 0 4 21927.92 22893.93 684.62 o 2 0 4 18530.98 17497.89 837.31 o 3 0 4 190.34 163.65 12.94 o 4 0 4 3643.61 3328.13 131.84 o 6 0 4 165.14 164.79 15.91 o 7 0 4 660.39 713.29 46.86 o -7 1 4 7.43 10.76 11.03 o -6 1 4 1202.96 1155.22 27.94 o -5 1 4 185.13 184.17 6.08 o -4 1 4 28.14 28.03 2.69 o -3 1 4 3910.16 4063.47 90.65 o -2 1 4 1237.85 1215.46 30.66 o -1 1 4 25.58 33.33 3.03 o 0 1 4 6953.59 7188.24 199.42 o 1 1 4 2126.21 2273.40 43.19 o 2 1 4 128.79 131.99 4.45 o 3 1 4 2571.71 2594.33 50.83 o 4 1 4 498.27 500.07 17.14 o 5 1 4 12.06 12.81 5.35 o 6 1 4 655.57 646.35 28.38 o -7 2 4 735.34 790.41 32.46 o -6 2 4 85.90 81.79 6.69 o -5 2 4 126.87 127.88 6.83 o -4 2 4 2778.94 2747.00 57.55 o -3 2 4 997.69 1048.35 25.49 o -2 2 4 2758.07 2794.40 56.93 o -1 2 4 4901.32 4948.90 98.97 o 0 2 4 418.15 427.38 8.96 o 1 2 4 2927.92 3167.28 59.80 o 2 2 4 4983.64 5094.73 102.05 o 3 2 4 283.08 271.20 8.79 o 4 2 4 1599.19 1593.32 34.67 o 5 2 4 1217.91 1271.51 60.25 o 6 2 4 45.69 36.53 6.25 o -7 3 4 98.27 105.82 17.23 o -6 3 4 2114.95 2102.66 47.22 o -5 3 4 2748.01 2680.52 53.19 o -4 3 4 1118.49 1185.04 29.50 o -3 3 4 8720.57 8798.29 174.49 o -2 3 4 9185.65 9359.52 172.93 o -1 3 4 1907.44 1972.88 38.57 o 0 3 4 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