#------------------------------------------------------------------------------ #$Date: 2024-05-17 05:02:20 +0300 (Fri, 17 May 2024) $ #$Revision: 291900 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/25/2312507.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_2312507 _cell_angle_alpha 90.000 _cell_angle_beta 98.557 _cell_angle_gamma 90.000 _cell_length_a 17.8748 _cell_length_b 20.1921 _cell_length_c 6.5339 _exptl_crystal_F_000 1356.00 _reflns_d_resolution_high 0.7991 _cod_data_source_file jx30812sup3.hkl _cod_data_source_block 2 _shelx_title ' 2.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 524.61 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 5977.74 5682.23 94.31 o 6 0 0 1426.16 1665.98 49.89 o 8 0 0 38035.35 38927.23 558.86 o 10 0 0 1166.77 1155.93 55.46 o 12 0 0 10661.17 10850.98 197.82 o 14 0 0 1281.11 1118.21 79.67 o 16 0 0 10155.21 10270.99 349.35 o 18 0 0 4803.73 4967.06 163.44 o 20 0 0 1144.40 934.48 112.15 o 22 0 0 593.95 823.39 149.46 o 3 1 0 9201.40 9137.85 139.39 o 5 1 0 413.27 354.03 22.69 o 7 1 0 2.64 -12.98 12.98 o 9 1 0 11.41 0.75 16.79 o 11 1 0 502.74 467.60 29.95 o 13 1 0 2677.35 2739.54 74.77 o 15 1 0 313.03 293.09 41.97 o 17 1 0 0.92 48.59 41.85 o 19 1 0 1259.07 1194.72 75.04 o 21 1 0 1716.21 1715.41 92.58 o 2 2 0 2390.41 2328.16 47.98 o 4 2 0 6871.85 6640.82 91.99 o 6 2 0 44.53 33.49 14.46 o 8 2 0 2633.62 2297.98 45.19 o 10 2 0 6639.73 6412.98 90.47 o 12 2 0 3776.00 3632.79 72.85 o 14 2 0 4176.40 4144.59 84.90 o 16 2 0 1659.00 1641.57 66.22 o 18 2 0 2782.57 2867.89 99.47 o 20 2 0 1056.26 1296.21 79.68 o 22 2 0 3054.32 3392.26 178.45 o 1 3 0 162.40 5.33 7.53 o 3 3 0 1316.94 1324.95 26.71 o 5 3 0 7681.25 8314.85 101.12 o 7 3 0 48090.88 50318.10 632.45 o 9 3 0 791.33 973.20 37.19 o 11 3 0 208.65 159.89 24.05 o 13 3 0 1104.71 1089.36 44.84 o 15 3 0 7204.15 7370.41 119.26 o 17 3 0 67.54 95.85 45.77 o 19 3 0 523.06 535.19 60.95 o 21 3 0 358.01 287.86 85.06 o 0 4 0 901.86 1010.43 39.73 o 2 4 0 44422.04 41220.04 571.65 o 4 4 0 1700.12 1729.68 33.46 o 6 4 0 3719.37 3429.21 60.39 o 8 4 0 59.70 83.62 16.81 o 10 4 0 8580.28 8621.77 111.76 o 12 4 0 391.73 403.21 30.99 o 14 4 0 10679.62 10892.79 147.94 o 16 4 0 93.07 88.75 37.84 o 18 4 0 8853.84 8989.47 175.47 o 20 4 0 654.35 626.42 108.06 o 1 5 0 468.69 367.92 14.39 o 3 5 0 1065.67 1047.74 23.53 o 5 5 0 8605.18 8150.52 93.06 o 7 5 0 12.34 15.14 14.37 o 9 5 0 854.56 985.34 35.87 o 11 5 0 4.62 1.97 23.61 o 13 5 0 29.30 78.87 29.32 o 15 5 0 2646.94 2883.85 78.25 o 17 5 0 419.02 337.53 49.16 o 19 5 0 408.89 301.44 64.94 o 21 5 0 502.85 549.06 86.74 o 0 6 0 54731.78 50840.98 697.56 o 2 6 0 1302.44 1136.06 22.87 o 4 6 0 18047.11 18792.51 206.37 o 6 6 0 9240.18 10428.80 117.77 o 8 6 0 17.29 22.66 14.80 o 10 6 0 3818.42 3381.19 66.70 o 12 6 0 1136.90 1098.15 44.17 o 14 6 0 109.19 164.99 33.30 o 16 6 0 324.16 359.08 43.60 o 18 6 0 1235.31 1299.17 67.35 o 20 6 0 3371.96 3509.18 126.78 o 1 7 0 5103.76 5316.34 63.56 o 3 7 0 6205.75 5581.71 78.34 o 5 7 0 5882.78 5832.61 82.24 o 7 7 0 6142.42 6164.25 92.50 o 9 7 0 1652.96 1618.35 44.46 o 11 7 0 3128.93 3128.50 69.13 o 13 7 0 882.75 801.14 55.50 o 15 7 0 2975.51 2771.37 92.75 o 17 7 0 48.96 56.90 47.21 o 19 7 0 546.49 436.11 63.39 o 21 7 0 684.35 890.41 154.14 o 0 8 0 57790.92 54086.34 743.80 o 2 8 0 10872.08 11046.34 116.09 o 4 8 0 8459.32 7759.65 94.50 o 6 8 0 8.99 4.08 12.80 o 8 8 0 18951.42 18765.65 218.67 o 10 8 0 796.85 873.60 35.25 o 12 8 0 3139.84 3183.68 69.49 o 14 8 0 2663.51 2574.25 78.47 o 16 8 0 13446.09 13340.89 183.47 o 18 8 0 161.22 134.82 57.29 o 20 8 0 1254.79 1097.69 98.14 o 1 9 0 3098.25 3313.01 45.81 o 3 9 0 4959.04 5019.17 61.08 o 5 9 0 2750.13 2761.41 46.34 o 7 9 0 3105.00 3206.82 56.33 o 9 9 0 29.44 13.03 19.73 o 11 9 0 6.46 -9.61 24.26 o 13 9 0 948.68 959.45 42.62 o 15 9 0 66.34 89.14 36.35 o 17 9 0 49.44 -9.94 47.72 o 19 9 0 9.82 49.46 63.12 o 0 10 0 22669.55 22517.18 369.56 o 2 10 0 29625.77 32185.34 319.83 o 4 10 0 571.30 478.41 19.04 o 6 10 0 7901.65 7760.31 94.40 o 8 10 0 8563.28 8304.60 111.97 o 10 10 0 1028.57 985.66 39.17 o 12 10 0 2122.36 2071.41 59.90 o 14 10 0 4607.81 4114.19 87.82 o 16 10 0 1874.99 2044.86 74.01 o 18 10 0 2418.50 2471.37 87.50 o 20 10 0 1842.29 2013.02 171.26 o 1 11 0 18788.12 20168.02 219.18 o 3 11 0 1323.19 1090.26 25.74 o 5 11 0 1192.88 1156.24 29.93 o 7 11 0 4951.53 4815.53 70.01 o 9 11 0 4099.18 4081.67 77.34 o 11 11 0 1065.93 1141.44 43.43 o 13 11 0 4373.56 4002.76 83.17 o 15 11 0 1483.47 1404.18 58.36 o 17 11 0 1470.73 1318.66 66.44 o 19 11 0 0.86 63.47 113.60 o 0 12 0 5690.43 6037.66 108.48 o 2 12 0 11215.33 11241.89 121.26 o 4 12 0 2122.07 2195.34 38.79 o 6 12 0 4764.24 4660.60 91.20 o 8 12 0 1818.26 1817.21 45.31 o 10 12 0 15693.90 15908.05 213.28 o 12 12 0 16.46 54.58 31.02 o 14 12 0 604.50 741.53 61.31 o 16 12 0 757.11 847.02 56.77 o 18 12 0 3533.55 3317.89 127.72 o 1 13 0 8.78 9.94 11.28 o 3 13 0 3517.36 3409.60 49.83 o 5 13 0 29.33 54.25 14.53 o 7 13 0 678.27 624.65 34.01 o 9 13 0 9568.10 9743.90 124.33 o 11 13 0 385.85 401.33 31.93 o 13 13 0 551.43 610.62 56.90 o 15 13 0 2.73 0.02 40.55 o 17 13 0 801.82 922.62 67.73 o 0 14 0 643.31 725.63 76.18 o 2 14 0 4700.98 4309.64 62.84 o 4 14 0 4862.57 4867.38 80.25 o 6 14 0 7846.66 7915.34 105.25 o 8 14 0 10870.92 10333.14 247.14 o 10 14 0 843.30 854.07 37.12 o 12 14 0 7536.27 7338.78 112.15 o 14 14 0 2280.86 2209.45 85.41 o 16 14 0 429.61 326.17 76.75 o 18 14 0 1317.46 1067.26 142.15 o 1 15 0 98.68 88.89 13.22 o 3 15 0 1328.64 1346.65 31.77 o 5 15 0 6762.04 6724.79 85.88 o 7 15 0 222.13 232.83 25.03 o 9 15 0 789.61 864.10 41.31 o 11 15 0 1410.63 1410.02 58.57 o 13 15 0 839.20 727.81 43.15 o 15 15 0 579.47 562.82 52.68 o 17 15 0 359.50 282.72 105.87 o 0 16 0 3193.70 3288.13 77.42 o 2 16 0 2516.00 2637.81 45.71 o 4 16 0 1072.37 1008.78 41.75 o 6 16 0 602.07 602.56 26.34 o 8 16 0 3399.78 3583.64 64.31 o 10 16 0 72.47 78.95 26.55 o 12 16 0 3843.60 3940.63 89.16 o 14 16 0 62.00 72.47 41.50 o 16 16 0 4976.99 5220.23 177.17 o 1 17 0 285.06 289.54 17.55 o 3 17 0 709.23 614.89 24.55 o 5 17 0 7578.07 7577.90 94.46 o 7 17 0 533.85 512.39 28.85 o 9 17 0 5048.98 5013.51 81.50 o 11 17 0 2.84 4.66 29.20 o 13 17 0 267.67 286.20 45.64 o 15 17 0 598.79 541.67 88.49 o 0 18 0 6475.53 6541.14 126.24 o 2 18 0 2052.89 2326.22 45.46 o 4 18 0 1480.88 1612.31 48.89 o 6 18 0 675.09 645.98 27.15 o 8 18 0 5337.03 5493.56 85.28 o 10 18 0 847.76 851.61 38.95 o 12 18 0 578.30 566.20 52.84 o 14 18 0 1263.60 1386.65 104.21 o 1 19 0 237.15 197.21 38.00 o 3 19 0 267.27 217.44 24.07 o 5 19 0 692.01 662.05 26.23 o 7 19 0 1129.14 1107.82 36.89 o 9 19 0 21.25 3.36 27.83 o 11 19 0 52.06 3.26 33.44 o 13 19 0 142.23 119.44 54.06 o 0 20 0 1079.54 1173.72 74.97 o 2 20 0 15635.24 14813.87 188.75 o 4 20 0 1572.54 1506.97 53.73 o 6 20 0 6992.63 7254.23 117.07 o 8 20 0 358.17 339.31 33.25 o 10 20 0 1229.96 1167.29 49.42 o 12 20 0 312.62 360.22 62.97 o 1 21 0 4.55 -33.93 33.93 o 3 21 0 806.36 934.85 54.47 o 5 21 0 1443.16 1362.18 53.26 o 7 21 0 326.76 373.20 37.10 o 9 21 0 2740.03 2900.88 82.48 o 11 21 0 61.00 27.01 41.74 o 0 22 0 734.79 644.02 179.01 o 2 22 0 5075.36 5062.31 131.19 o 4 22 0 2477.06 2564.30 65.12 o 6 22 0 750.44 756.33 43.30 o 8 22 0 7.40 73.37 55.06 o 10 22 0 1751.86 1708.87 167.06 o 1 23 0 351.57 257.62 52.96 o 3 23 0 565.60 644.89 49.70 o 5 23 0 209.55 223.94 41.76 o 7 23 0 41.86 77.63 46.87 o 9 23 0 13.13 3.02 94.08 o 0 24 0 3671.09 3293.28 189.37 o 2 24 0 201.00 281.06 56.37 o 4 24 0 2200.00 1845.43 124.44 o 6 24 0 52.22 31.28 54.32 o 1 25 0 25.62 19.99 61.20 o 3 25 0 26.44 136.11 88.77 o -21 1 1 831.50 914.04 93.08 o -19 1 1 665.07 628.99 61.63 o -17 1 1 10.72 20.46 40.84 o -15 1 1 22992.64 23481.03 270.67 o -13 1 1 11325.22 11370.56 148.36 o 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320.38 o 8 2 1 8213.60 8255.50 104.61 o 10 2 1 92.14 99.19 22.78 o 12 2 1 279.51 297.12 31.32 o 14 2 1 1890.17 1886.30 67.81 o 16 2 1 6812.37 6803.54 122.96 o 18 2 1 91.18 39.40 52.75 o 20 2 1 2531.07 2653.43 103.15 o -21 3 1 2065.99 2192.69 103.16 o -19 3 1 150.06 118.73 58.28 o -17 3 1 2578.84 2529.63 85.50 o -15 3 1 7167.09 7312.21 116.98 o -13 3 1 13767.04 13790.35 170.10 o -11 3 1 1185.96 1246.69 47.22 o -9 3 1 39271.98 40557.30 414.89 o -7 3 1 340.69 302.25 19.41 o -5 3 1 406.59 248.52 15.10 o -3 3 1 1709.02 1733.92 27.09 o -1 3 1 49627.39 48748.91 1066.89 o 1 3 1 11044.93 10552.42 125.94 o 3 3 1 2765.69 2589.55 46.51 o 5 3 1 10659.79 10131.02 114.15 o 7 3 1 34702.79 34999.21 357.12 o 9 3 1 9799.51 10407.97 128.78 o 11 3 1 544.85 472.14 32.05 o 13 3 1 1276.63 1298.27 51.39 o 15 3 1 1626.20 1622.54 77.91 o 17 3 1 2745.15 2620.71 92.61 o 19 3 1 3506.32 3666.35 119.23 o 21 3 1 3.74 -29.86 85.18 o -22 4 1 94.65 53.32 116.60 o -20 4 1 256.66 287.04 67.13 o -18 4 1 683.82 501.18 54.19 o -16 4 1 47.84 63.66 36.61 o -14 4 1 2130.80 2076.75 75.03 o -12 4 1 2614.60 2623.99 63.24 o -10 4 1 4191.42 4363.25 75.79 o -8 4 1 1533.79 1759.87 44.66 o -6 4 1 103.60 125.18 17.24 o -4 4 1 1907.08 1883.61 35.30 o -2 4 1 43.68 24.95 5.45 o 0 4 1 1112.31 1047.09 17.04 o 2 4 1 1621.95 1474.78 26.61 o 4 4 1 2992.65 3004.76 51.87 o 6 4 1 764.37 1108.73 31.05 o 8 4 1 1644.79 1651.01 45.16 o 10 4 1 4067.48 4211.84 72.69 o 12 4 1 141.98 162.93 30.89 o 14 4 1 415.69 446.83 40.63 o 16 4 1 932.71 818.26 53.12 o 18 4 1 41.40 5.02 53.36 o 20 4 1 690.76 682.17 79.54 o -21 5 1 874.60 908.07 100.79 o -19 5 1 513.54 457.49 59.17 o -17 5 1 8215.02 8219.34 138.17 o -15 5 1 94.72 84.58 40.97 o -13 5 1 6008.45 5829.47 97.27 o -11 5 1 9246.90 9355.99 130.53 o -9 5 1 2221.10 1795.53 45.06 o -7 5 1 13173.41 15065.07 185.06 o -5 5 1 8820.12 8341.39 94.72 o -3 5 1 370.80 426.20 13.76 o -1 5 1 4142.44 3738.75 86.70 o 1 5 1 16.18 5.80 6.89 o 3 5 1 6613.43 6314.71 80.12 o 5 5 1 7723.52 6981.37 90.56 o 7 5 1 5139.46 4559.30 68.22 o 9 5 1 322.77 215.14 22.47 o 11 5 1 2766.81 2896.30 64.67 o 13 5 1 587.95 594.53 42.05 o 15 5 1 5617.00 5699.13 107.76 o 17 5 1 2618.68 2567.79 94.58 o 19 5 1 4206.45 4146.21 132.53 o 21 5 1 148.46 100.97 98.09 o -20 6 1 236.51 199.27 65.78 o -18 6 1 3104.98 2983.21 114.24 o -16 6 1 347.60 397.10 42.85 o -14 6 1 1695.78 1511.60 60.59 o -12 6 1 1003.66 909.42 38.31 o -10 6 1 5879.26 6065.19 92.70 o -8 6 1 22415.43 24257.82 316.61 o -6 6 1 473.54 301.81 16.95 o -4 6 1 192.41 213.06 11.86 o -2 6 1 5806.27 5859.59 82.49 o 0 6 1 4388.95 4432.61 65.56 o 2 6 1 609.99 727.16 20.91 o 4 6 1 1044.73 868.26 29.01 o 6 6 1 22126.97 23040.63 258.02 o 8 6 1 3.85 -3.50 17.83 o 10 6 1 3523.58 3587.93 67.57 o 12 6 1 319.51 366.35 34.29 o 14 6 1 2829.14 3063.61 84.59 o 16 6 1 2819.95 2684.88 90.38 o 18 6 1 25.39 45.87 53.28 o 20 6 1 1160.67 1221.20 89.27 o -21 7 1 101.58 120.40 96.25 o -19 7 1 1532.70 1745.71 91.97 o -17 7 1 113.66 110.53 49.29 o -15 7 1 6251.14 6218.75 113.42 o -13 7 1 5428.02 5491.39 97.79 o -11 7 1 14466.65 14372.74 213.68 o -9 7 1 114.27 102.52 18.53 o -7 7 1 10643.45 10724.98 124.01 o -5 7 1 242.25 222.50 13.39 o -3 7 1 49.28 146.50 12.40 o -1 7 1 6280.11 6624.56 204.45 o 1 7 1 9090.69 8674.18 98.35 o 3 7 1 3120.16 3497.14 50.51 o 5 7 1 33706.29 34629.50 403.65 o 7 7 1 3448.62 3528.00 65.73 o 9 7 1 3602.22 3681.35 65.17 o 11 7 1 1361.35 1328.61 48.44 o 13 7 1 2929.59 3049.21 75.72 o 15 7 1 160.19 216.21 42.87 o 17 7 1 2061.66 2136.93 78.59 o 19 7 1 579.79 686.41 70.66 o -20 8 1 423.28 569.24 82.45 o -18 8 1 213.49 153.24 49.14 o -16 8 1 138.31 91.97 39.21 o -14 8 1 641.52 669.61 48.72 o -12 8 1 407.25 348.59 33.22 o -10 8 1 4150.59 4450.77 72.48 o -8 8 1 141.03 99.43 17.42 o -6 8 1 2369.58 2448.11 43.46 o -4 8 1 2.38 15.87 8.64 o -2 8 1 17258.57 19724.89 285.13 o 0 8 1 4284.43 4845.07 74.77 o 2 8 1 15014.29 16680.71 218.46 o 4 8 1 6930.03 6604.60 88.07 o 6 8 1 3289.07 3528.56 59.16 o 8 8 1 414.58 462.63 28.86 o 10 8 1 6508.29 6644.96 97.78 o 12 8 1 20.24 -14.77 28.51 o 14 8 1 65.24 78.19 35.01 o 16 8 1 319.96 222.67 46.74 o 18 8 1 192.42 140.46 58.14 o 20 8 1 28.24 -9.60 107.62 o -19 9 1 1262.68 1285.91 104.29 o -17 9 1 1098.77 1035.66 57.46 o -15 9 1 3802.15 3791.87 85.30 o -13 9 1 6625.74 6697.96 127.47 o -11 9 1 7815.71 7886.78 108.32 o -9 9 1 4060.03 4145.10 66.78 o -7 9 1 7749.76 7510.43 94.43 o -5 9 1 467.99 429.68 19.47 o -3 9 1 26118.50 27538.45 350.09 o -1 9 1 13953.05 14842.79 197.38 o 1 9 1 57400.61 60432.50 629.24 o 3 9 1 11490.95 11725.63 157.15 o 5 9 1 13788.14 13308.26 147.22 o 7 9 1 7422.83 7160.31 93.60 o 9 9 1 13145.10 13286.92 183.00 o 11 9 1 107.43 115.82 28.19 o 13 9 1 4985.85 5034.31 94.63 o 15 9 1 18.63 -2.51 40.48 o 17 9 1 4783.90 4700.10 115.98 o 19 9 1 283.78 291.37 78.31 o -20 10 1 131.15 -21.33 97.41 o -18 10 1 1076.93 1041.79 84.27 o -16 10 1 1481.75 1453.37 63.03 o -14 10 1 141.08 82.66 30.88 o -12 10 1 3475.61 3567.27 140.69 o -10 10 1 1408.40 1538.47 46.03 o -8 10 1 3.78 0.08 15.51 o -6 10 1 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