#------------------------------------------------------------------------------ #$Date: 2024-05-17 05:02:20 +0300 (Fri, 17 May 2024) $ #$Revision: 291900 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/25/2312506.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_2312506 _cell_angle_alpha 90.000 _cell_angle_beta 97.997 _cell_angle_gamma 90.000 _cell_length_a 17.8483 _cell_length_b 20.1061 _cell_length_c 6.5975 _exptl_crystal_F_000 1368.00 _reflns_d_resolution_high 0.7476 _cod_data_source_file jx30811sup2.hkl _cod_data_source_block 1 _shelx_title ' 1.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 519.78 _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 7946.31 9138.90 123.94 o 6 0 0 2770.36 2657.84 50.12 o 8 0 0 43223.55 48511.55 545.47 o 10 0 0 1329.80 1123.07 42.22 o 12 0 0 9657.80 11500.85 153.82 o 14 0 0 929.06 1148.35 44.08 o 16 0 0 9324.81 11176.59 167.79 o 18 0 0 4515.15 4774.56 103.78 o 20 0 0 1161.75 1148.35 65.06 o 22 0 0 708.24 986.59 74.84 o 3 1 0 9368.01 11216.65 96.83 o 5 1 0 258.69 158.48 9.50 o 7 1 0 27.71 58.98 8.02 o 9 1 0 5.78 56.34 9.22 o 11 1 0 528.17 408.60 19.13 o 13 1 0 2263.14 2748.65 45.96 o 15 1 0 186.97 181.73 17.78 o 17 1 0 17.56 41.31 12.40 o 19 1 0 1087.14 1227.44 41.13 o 21 1 0 1338.44 1593.55 49.03 o 23 1 0 248.47 179.25 33.08 o 2 2 0 3772.54 4937.47 56.98 o 4 2 0 8171.85 7846.74 68.88 o 6 2 0 370.14 438.66 16.02 o 8 2 0 4047.48 3895.77 51.66 o 10 2 0 7450.97 7858.84 83.95 o 12 2 0 3902.36 4096.99 60.22 o 14 2 0 4724.87 5202.88 68.45 o 16 2 0 2188.78 2395.22 46.96 o 18 2 0 2643.82 3001.69 60.54 o 20 2 0 991.93 1212.95 44.60 o 22 2 0 2252.50 2829.09 72.36 o 1 3 0 102.84 179.13 6.24 o 3 3 0 1220.84 1603.77 19.91 o 5 3 0 6873.20 8475.94 74.51 o 7 3 0 46126.37 53036.08 379.63 o 9 3 0 831.62 1016.91 25.14 o 11 3 0 354.80 292.76 17.03 o 13 3 0 1108.75 1086.50 31.05 o 15 3 0 6522.65 7505.54 92.09 o 17 3 0 22.25 52.98 13.38 o 19 3 0 435.56 488.70 27.56 o 21 3 0 325.00 303.59 27.57 o 23 3 0 400.15 433.92 34.85 o 2 4 0 48163.26 55790.90 379.99 o 4 4 0 2651.66 2309.10 27.51 o 6 4 0 6164.77 6980.43 64.38 o 8 4 0 32.28 30.99 7.41 o 10 4 0 9113.92 10665.81 101.33 o 12 4 0 444.73 500.21 22.34 o 14 4 0 9710.81 10634.15 107.88 o 16 4 0 17.77 34.86 11.37 o 18 4 0 7589.11 8715.88 104.50 o 20 4 0 577.38 669.32 32.97 o 22 4 0 1063.00 1074.27 45.88 o 1 5 0 367.50 178.26 6.65 o 3 5 0 1547.31 2155.59 24.78 o 5 5 0 6911.11 6678.49 62.07 o 7 5 0 87.89 149.11 9.77 o 9 5 0 588.89 697.71 20.47 o 11 5 0 8.65 30.57 8.21 o 13 5 0 30.10 74.57 11.04 o 15 5 0 2205.88 2812.44 49.82 o 17 5 0 386.80 510.36 26.88 o 19 5 0 433.28 531.24 28.37 o 21 5 0 455.73 465.80 30.20 o 23 5 0 518.40 477.59 37.46 o 0 6 0 58134.08 58733.63 568.73 o 2 6 0 1674.10 1681.05 22.66 o 4 6 0 23619.89 27130.90 197.89 o 6 6 0 7491.43 9849.74 91.60 o 8 6 0 214.64 232.67 12.39 o 10 6 0 3979.54 3685.31 49.79 o 12 6 0 1368.21 1703.82 36.13 o 14 6 0 151.22 197.17 15.87 o 16 6 0 583.04 789.08 29.35 o 18 6 0 1164.42 1294.81 39.15 o 20 6 0 2990.71 3458.17 67.97 o 22 6 0 343.24 377.04 33.26 o 1 7 0 5600.19 5869.05 49.81 o 3 7 0 5552.66 5796.56 61.41 o 5 7 0 5111.01 5643.68 53.20 o 7 7 0 4143.14 4446.56 50.91 o 9 7 0 1092.46 1042.70 25.95 o 11 7 0 2781.17 2838.10 44.46 o 13 7 0 680.94 669.38 24.57 o 15 7 0 1728.46 1730.40 42.37 o 17 7 0 30.89 18.44 12.12 o 19 7 0 462.54 453.25 26.47 o 21 7 0 321.44 367.11 27.35 o 0 8 0 57642.60 60384.50 553.71 o 2 8 0 12405.30 13220.88 107.16 o 4 8 0 9982.50 10734.27 104.53 o 6 8 0 270.06 310.63 11.73 o 8 8 0 19222.88 21538.04 173.43 o 10 8 0 1102.12 1244.75 29.06 o 12 8 0 3310.05 3603.74 55.52 o 14 8 0 2773.67 2885.43 54.19 o 16 8 0 12416.23 13529.41 143.51 o 18 8 0 155.48 199.33 19.35 o 20 8 0 1017.45 1077.76 46.22 o 22 8 0 208.54 265.91 44.89 o 1 9 0 3874.70 4857.64 47.77 o 3 9 0 4757.27 5748.20 59.72 o 5 9 0 2518.55 3147.96 43.98 o 7 9 0 3250.20 4177.69 46.55 o 9 9 0 4.79 122.58 9.92 o 11 9 0 10.33 26.03 8.00 o 13 9 0 829.00 1091.17 31.28 o 15 9 0 123.20 215.55 16.82 o 17 9 0 133.90 161.95 18.93 o 19 9 0 38.19 35.21 17.85 o 21 9 0 1353.63 1647.20 61.19 o 0 10 0 21840.64 22176.02 224.21 o 2 10 0 35654.31 43143.39 324.07 o 4 10 0 898.20 731.23 19.44 o 6 10 0 10994.72 13290.86 123.42 o 8 10 0 7775.59 7464.39 71.86 o 10 10 0 1729.73 2104.07 36.12 o 12 10 0 1852.07 1880.83 36.03 o 14 10 0 5102.02 5736.56 80.51 o 16 10 0 1725.76 1863.88 42.42 o 18 10 0 2395.86 2991.86 65.82 o 20 10 0 1257.38 1330.79 54.51 o 1 11 0 14996.81 17247.46 129.45 o 3 11 0 636.00 573.75 18.84 o 5 11 0 495.18 525.67 18.47 o 7 11 0 3345.55 3422.66 50.46 o 9 11 0 3458.10 3603.60 50.85 o 11 11 0 385.84 464.00 21.28 o 13 11 0 3317.52 3315.35 53.70 o 15 11 0 1030.79 993.56 35.17 o 17 11 0 1103.82 1321.36 53.91 o 19 11 0 15.04 -6.51 18.07 o 21 11 0 1.51 -30.98 30.98 o 0 12 0 6884.86 7422.91 95.06 o 2 12 0 11646.13 14011.31 130.84 o 4 12 0 3634.87 4090.42 55.13 o 6 12 0 5614.80 6315.16 73.36 o 8 12 0 3106.11 3233.02 55.83 o 10 12 0 14345.57 15775.72 167.87 o 12 12 0 98.25 148.98 13.06 o 14 12 0 867.30 1022.04 30.43 o 16 12 0 603.70 848.40 31.66 o 18 12 0 2974.31 3299.31 83.73 o 20 12 0 448.36 511.55 34.74 o 1 13 0 35.44 125.32 8.88 o 3 13 0 3540.82 4228.33 54.96 o 5 13 0 0.50 34.62 7.65 o 7 13 0 861.41 953.15 35.73 o 9 13 0 8075.07 9033.46 112.57 o 11 13 0 300.21 461.05 25.28 o 13 13 0 643.78 763.26 38.19 o 15 13 0 1.03 -10.35 12.40 o 17 13 0 725.42 933.09 37.06 o 19 13 0 706.17 728.60 43.19 o 0 14 0 1917.20 2398.87 56.12 o 2 14 0 4462.62 4257.12 55.83 o 4 14 0 8343.78 9779.14 108.95 o 6 14 0 7757.48 8291.84 92.19 o 8 14 0 6616.81 6620.24 100.82 o 10 14 0 796.43 889.72 36.15 o 12 14 0 8045.39 8872.40 113.61 o 14 14 0 1880.38 1994.14 60.90 o 16 14 0 585.06 580.81 48.86 o 18 14 0 792.42 856.25 56.79 o 20 14 0 614.55 625.16 61.00 o 1 15 0 310.69 291.28 16.88 o 3 15 0 679.11 800.91 27.12 o 5 15 0 4563.36 4974.53 68.61 o 7 15 0 419.93 570.94 26.26 o 9 15 0 436.46 565.33 31.44 o 11 15 0 756.24 844.09 42.04 o 13 15 0 398.21 448.85 32.90 o 15 15 0 221.73 220.97 29.49 o 17 15 0 128.08 159.26 31.25 o 19 15 0 66.25 -2.52 31.03 o 0 16 0 3391.30 3607.27 72.99 o 2 16 0 3180.20 3534.25 60.90 o 4 16 0 1074.76 1275.16 35.45 o 6 16 0 966.09 1169.24 33.96 o 8 16 0 2691.96 3048.06 58.14 o 10 16 0 239.66 290.79 21.90 o 12 16 0 3385.74 3708.91 83.26 o 14 16 0 128.62 103.25 22.89 o 16 16 0 3729.16 4498.40 130.35 o 18 16 0 246.36 291.45 41.52 o 1 17 0 145.36 179.87 14.24 o 3 17 0 946.18 881.13 28.22 o 5 17 0 6388.29 6844.74 96.60 o 7 17 0 490.29 510.08 28.17 o 9 17 0 4263.01 4632.45 103.08 o 11 17 0 3.54 13.44 10.25 o 13 17 0 217.38 182.31 24.61 o 15 17 0 217.52 295.28 35.99 o 17 17 0 675.52 676.44 54.52 o 0 18 0 5063.06 5708.08 122.26 o 2 18 0 2959.96 3713.42 58.46 o 4 18 0 1435.00 1693.29 40.18 o 6 18 0 1520.24 1695.48 45.00 o 8 18 0 4321.13 4917.26 89.57 o 10 18 0 1246.60 1317.18 39.83 o 12 18 0 443.45 581.49 34.23 o 14 18 0 1805.66 1769.56 88.26 o 16 18 0 1594.04 1667.53 102.23 o 1 19 0 17.80 44.60 10.16 o 3 19 0 521.58 498.30 25.76 o 5 19 0 220.88 250.85 19.36 o 7 19 0 413.53 484.17 29.72 o 9 19 0 11.20 -1.63 12.04 o 11 19 0 175.41 165.41 19.69 o 13 19 0 6.79 -1.93 20.19 o 15 19 0 199.31 248.59 33.69 o 0 20 0 1746.25 1763.54 66.07 o 2 20 0 12432.42 12948.08 259.12 o 4 20 0 2520.22 2827.63 54.81 o 6 20 0 5524.08 6174.75 96.41 o 8 20 0 673.09 810.75 68.53 o 10 20 0 950.49 980.86 46.45 o 12 20 0 128.15 82.21 18.31 o 14 20 0 2813.62 2986.29 99.34 o 1 21 0 11.81 31.55 11.92 o 3 21 0 556.36 681.36 30.36 o 5 21 0 895.12 959.38 33.81 o 7 21 0 359.39 379.51 27.54 o 9 21 0 2169.67 2395.35 64.60 o 11 21 0 58.92 47.25 16.11 o 13 21 0 76.18 78.67 31.08 o 0 22 0 35.34 61.35 19.95 o 2 22 0 3738.55 4289.70 122.70 o 4 22 0 3226.59 3513.54 67.56 o 6 22 0 653.27 845.89 39.71 o 8 22 0 173.16 153.89 19.93 o 10 22 0 1407.18 1735.19 68.66 o 12 22 0 2427.07 2608.24 76.94 o 1 23 0 18.18 77.19 18.63 o 3 23 0 91.18 275.22 19.57 o 5 23 0 4.29 43.98 12.61 o 7 23 0 2.12 4.00 14.76 o 9 23 0 10.47 1.38 15.56 o 11 23 0 18.20 25.10 23.17 o 0 24 0 2730.24 3213.54 90.16 o 2 24 0 12.04 -12.97 14.29 o 4 24 0 1665.71 1840.39 44.84 o 6 24 0 11.30 -12.51 17.22 o 8 24 0 136.31 183.89 24.14 o 10 24 0 118.83 99.89 20.42 o 1 25 0 5.56 2.33 16.97 o 3 25 0 126.81 129.01 18.52 o 5 25 0 210.63 288.42 31.02 o 7 25 0 20.16 -20.22 20.22 o 0 26 0 146.07 172.92 31.40 o 2 26 0 1026.27 946.69 42.71 o 4 26 0 2334.61 3313.81 67.94 o -23 1 1 1456.31 1427.68 59.71 o -21 1 1 729.55 764.03 39.28 o -19 1 1 1028.46 1033.65 41.10 o -17 1 1 99.75 85.30 15.01 o -15 1 1 22087.85 21622.70 206.65 o -13 1 1 9921.41 8799.69 103.78 o -11 1 1 14224.63 13945.13 126.96 o -9 1 1 8203.96 6710.74 71.80 o -7 1 1 2086.90 2391.99 34.37 o -5 1 1 3130.56 2252.26 30.64 o -3 1 1 42740.95 40932.98 286.08 o -1 1 1 1396.54 918.98 19.01 o 1 1 1 32999.59 31286.31 248.43 o 3 1 1 14783.63 13064.26 97.57 o 5 1 1 53053.36 48239.63 340.40 o 7 1 1 3028.02 2662.27 37.93 o 9 1 1 24780.96 23613.15 191.66 o 11 1 1 487.13 591.93 22.83 o 13 1 1 8725.78 8516.22 92.33 o 15 1 1 6481.08 5931.75 76.62 o 17 1 1 1510.90 1541.60 40.03 o 19 1 1 447.91 428.36 25.84 o 21 1 1 2820.01 2833.29 67.04 o 23 1 1 43.18 -28.72 45.99 o -22 2 1 1109.82 1008.57 45.25 o -20 2 1 52.94 36.29 19.96 o -18 2 1 1052.40 1078.07 41.30 o -16 2 1 758.20 627.47 30.92 o -14 2 1 2.45 28.33 11.09 o -12 2 1 2299.69 2404.84 46.49 o -10 2 1 10144.42 10104.03 101.44 o -8 2 1 3268.15 3384.76 44.84 o -6 2 1 4800.66 4090.36 43.85 o -4 2 1 14026.94 11979.24 90.15 o -2 2 1 6424.19 7455.03 57.55 o 0 2 1 9143.51 10106.56 83.99 o 2 2 1 3.35 37.00 5.16 o 4 2 1 38810.99 36618.31 262.57 o 6 2 1 30736.53 29893.21 215.51 o 8 2 1 7974.44 8501.61 84.23 o 10 2 1 201.45 322.74 16.74 o 12 2 1 357.69 407.06 20.91 o 14 2 1 2147.70 2378.53 44.42 o 16 2 1 5469.54 5513.96 75.32 o 18 2 1 84.99 78.84 16.18 o 20 2 1 1922.13 1926.65 52.32 o 22 2 1 185.65 152.74 27.15 o -23 3 1 86.66 62.14 25.10 o -21 3 1 1861.17 1890.18 56.56 o -19 3 1 196.53 182.01 19.88 o -17 3 1 2812.96 2953.38 58.59 o -15 3 1 5897.08 5857.97 81.65 o -13 3 1 13158.90 12870.02 134.60 o -11 3 1 1808.37 1672.64 33.96 o -9 3 1 42796.34 40382.34 292.72 o -7 3 1 55.56 31.97 7.06 o -5 3 1 803.45 512.48 16.82 o -3 3 1 2122.75 2046.20 24.86 o -1 3 1 56744.65 53117.21 423.84 o 1 3 1 12360.01 10418.09 78.47 o 3 3 1 4325.71 4584.65 45.23 o 5 3 1 13971.33 11004.46 103.33 o 7 3 1 37899.95 37319.29 301.75 o 9 3 1 9937.68 9173.73 87.72 o 11 3 1 1175.07 1288.89 32.10 o 13 3 1 1007.22 1010.57 28.59 o 15 3 1 829.46 697.32 27.63 o 17 3 1 2215.85 2243.12 48.11 o 19 3 1 2646.12 2764.41 59.14 o 21 3 1 7.16 26.98 24.33 o -22 4 1 25.63 -19.63 19.63 o -20 4 1 183.53 180.45 21.14 o -18 4 1 578.13 568.98 29.94 o -16 4 1 0.45 10.90 10.87 o -14 4 1 1797.38 1636.01 41.32 o -12 4 1 2158.70 2113.60 40.90 o -10 4 1 3571.19 3654.64 52.58 o -8 4 1 1348.89 1620.96 29.99 o -6 4 1 74.61 94.92 7.94 o -4 4 1 1923.57 1912.61 23.47 o -2 4 1 163.21 162.54 7.97 o 0 4 1 1708.12 1690.10 20.28 o 2 4 1 1104.86 1012.07 19.71 o 4 4 1 3057.35 2744.69 38.99 o 6 4 1 581.25 744.54 20.81 o 8 4 1 2162.52 2053.81 38.31 o 10 4 1 4370.02 4561.14 58.07 o 12 4 1 55.08 54.88 8.86 o 14 4 1 91.59 92.57 12.00 o 16 4 1 734.60 644.06 31.68 o 18 4 1 23.08 8.80 13.45 o 20 4 1 567.65 645.19 33.94 o 22 4 1 266.47 233.28 27.91 o -23 5 1 446.12 453.74 37.44 o -21 5 1 681.12 606.26 34.86 o -19 5 1 684.17 717.53 36.42 o -17 5 1 7383.16 7231.15 97.99 o -15 5 1 314.89 268.28 20.69 o -13 5 1 5919.01 5544.80 71.21 o -11 5 1 9413.72 9359.50 98.63 o -9 5 1 3033.73 2167.65 35.30 o -7 5 1 7874.64 8181.62 75.81 o -5 5 1 9589.94 8006.67 68.95 o -3 5 1 61.52 79.72 9.80 o -1 5 1 4818.63 3875.95 42.11 o 1 5 1 450.87 317.87 9.84 o 3 5 1 8384.49 7983.31 87.13 o 5 5 1 10597.48 8305.42 87.03 o 7 5 1 6686.87 6493.70 84.99 o 9 5 1 715.07 475.64 20.22 o 11 5 1 2925.72 2914.35 51.67 o 13 5 1 113.62 144.72 13.09 o 15 5 1 5507.94 5351.27 71.05 o 17 5 1 2205.87 2173.00 48.15 o 19 5 1 3151.60 3108.86 61.33 o 21 5 1 117.69 75.75 26.00 o -22 6 1 493.32 407.70 32.12 o -20 6 1 129.11 120.87 19.84 o -18 6 1 2385.05 2352.19 52.01 o -16 6 1 332.00 493.78 26.42 o -14 6 1 1413.96 1307.10 35.63 o -12 6 1 704.53 630.61 23.83 o -10 6 1 4734.21 4788.09 61.21 o -8 6 1 21331.10 21389.34 166.44 o -6 6 1 241.01 119.18 10.46 o -4 6 1 79.46 87.42 7.27 o -2 6 1 5382.29 5327.91 67.95 o 0 6 1 4332.84 4249.89 44.20 o 2 6 1 694.46 710.88 16.22 o 4 6 1 852.92 931.80 22.85 o 6 6 1 21810.81 22764.02 197.51 o 8 6 1 74.35 72.13 9.04 o 10 6 1 2776.06 2607.46 46.24 o 12 6 1 212.88 234.85 17.50 o 14 6 1 2531.08 2590.86 51.40 o 16 6 1 2762.38 2443.71 55.06 o 18 6 1 15.66 25.37 16.34 o 20 6 1 968.54 872.71 43.92 o 22 6 1 132.08 53.85 26.37 o -23 7 1 480.87 534.54 129.89 o -21 7 1 76.81 35.26 18.32 o -19 7 1 1921.92 1993.13 53.54 o -17 7 1 62.02 45.60 13.72 o -15 7 1 6646.54 6720.78 85.57 o -13 7 1 4741.65 4291.07 58.99 o -11 7 1 14860.60 14662.29 147.60 o -9 7 1 276.13 192.02 11.75 o -7 7 1 12515.16 12680.63 127.32 o -5 7 1 195.53 321.22 15.58 o -3 7 1 128.80 117.91 11.00 o -1 7 1 6480.61 5908.55 63.69 o 1 7 1 10634.98 10163.95 81.92 o 3 7 1 1880.11 2359.75 33.66 o 5 7 1 36844.88 35469.64 287.39 o 7 7 1 3255.16 2881.49 48.62 o 9 7 1 4566.14 4700.56 61.80 o 11 7 1 1727.22 1470.91 36.22 o 13 7 1 3409.32 3447.66 60.47 o 15 7 1 164.02 142.79 16.18 o 17 7 1 2023.05 2150.41 51.33 o 19 7 1 400.98 375.08 35.35 o 21 7 1 331.00 278.30 28.74 o -22 8 1 203.68 142.77 27.80 o -20 8 1 192.95 198.11 23.89 o -18 8 1 35.78 20.72 14.12 o -16 8 1 49.97 11.29 12.21 o -14 8 1 313.37 298.00 18.20 o -12 8 1 126.51 101.67 10.60 o -10 8 1 3360.15 3207.97 47.38 o -8 8 1 100.13 31.46 7.86 o -6 8 1 1386.46 1055.20 24.10 o -4 8 1 140.44 442.89 20.15 o -2 8 1 15084.66 14147.45 148.25 o 0 8 1 3727.24 3399.64 37.79 o 2 8 1 16445.92 17157.67 125.49 o 4 8 1 7612.08 7178.55 75.18 o 6 8 1 3987.90 4328.67 59.81 o 8 8 1 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