#------------------------------------------------------------------------------ #$Date: 2025-09-04 17:44:17 +0300 (Thu, 04 Sep 2025) $ #$Revision: 302009 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/51/95/4519500.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_4519500 _cell_angle_alpha 90.000 _cell_angle_beta 100.160 _cell_angle_gamma 90.000 _cell_length_a 19.0364 _cell_length_b 8.0701 _cell_length_c 11.8481 _exptl_crystal_F_000 903.44 _reflns_d_resolution_high 0.7694 _cod_data_source_file 05-1a_1b_036RZ_064RZ2F_jw26912.fcf _cod_data_source_block jw26912 _shelx_title ' jw26912_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.05 _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 12.55 126.21 4.81 o 2 0 0 729.84 480.28 14.80 o 3 0 0 3085.25 3583.71 139.56 o 4 0 0 2030.88 1788.21 97.19 o 5 0 0 1108.92 1109.14 83.58 o 6 0 0 451.06 615.15 18.89 o 7 0 0 2882.49 2309.34 125.60 o 8 0 0 432.66 417.11 11.05 o 9 0 0 3901.38 3170.17 172.50 o 10 0 0 4212.97 3422.61 186.35 o 11 0 0 163.71 160.71 3.20 o 12 0 0 7327.11 7424.67 403.07 o 13 0 0 583.03 545.78 11.37 o 14 0 0 1398.76 1350.49 27.85 o 15 0 0 68.25 81.72 1.87 o 16 0 0 47.92 37.70 1.06 o 17 0 0 96.75 83.83 1.85 o 18 0 0 0.46 0.49 0.28 o 19 0 0 252.08 259.92 5.73 o 20 0 0 126.85 133.05 3.10 o 21 0 0 2.48 2.49 0.36 o 22 0 0 316.29 311.12 8.81 o 23 0 0 86.06 93.77 4.03 o 24 0 0 4.36 7.81 0.74 o 1 1 0 1099.91 1053.69 25.56 o 2 1 0 1872.88 2435.66 54.66 o 3 1 0 6766.86 6283.85 494.19 o 4 1 0 749.23 1080.09 23.92 o 5 1 0 1910.38 2169.41 117.85 o 6 1 0 1388.09 1907.04 86.25 o 7 1 0 4254.15 4944.61 169.96 o 8 1 0 57.78 14.63 0.31 o 9 1 0 683.22 687.67 9.38 o 10 1 0 4928.23 5899.22 307.72 o 11 1 0 2082.49 2127.03 34.90 o 12 1 0 74.48 67.63 1.05 o 13 1 0 152.81 138.17 2.22 o 14 1 0 10.95 15.53 0.41 o 15 1 0 639.76 583.86 8.06 o 16 1 0 505.12 517.71 7.18 o 17 1 0 766.22 630.58 8.98 o 18 1 0 33.56 46.66 0.82 o 19 1 0 108.11 93.34 1.59 o 20 1 0 56.66 56.49 1.23 o 21 1 0 141.26 150.46 2.40 o 22 1 0 85.59 92.01 2.06 o 23 1 0 0.17 0.21 0.33 o 24 1 0 16.23 14.37 0.67 o 0 2 0 5738.92 6811.45 375.61 o 1 2 0 651.48 825.40 15.86 o 2 2 0 5637.05 6062.54 249.26 o 3 2 0 1866.37 1663.07 50.05 o 4 2 0 1262.42 1089.29 22.32 o 5 2 0 97.53 120.65 2.14 o 6 2 0 337.40 325.86 5.37 o 7 2 0 634.35 612.87 9.37 o 8 2 0 1541.44 1524.06 33.81 o 9 2 0 148.67 163.23 2.77 o 10 2 0 24.02 34.28 0.80 o 11 2 0 25.77 19.81 0.39 o 12 2 0 21.40 44.01 0.80 o 13 2 0 10.33 22.41 0.51 o 14 2 0 762.48 789.98 11.21 o 15 2 0 1722.33 1610.67 23.46 o 16 2 0 148.19 153.44 2.34 o 17 2 0 56.19 68.68 1.23 o 18 2 0 0.78 1.18 0.22 o 19 2 0 10.45 15.76 0.47 o 20 2 0 107.45 116.44 2.05 o 21 2 0 1.89 2.01 0.30 o 22 2 0 0.71 1.08 0.35 o 23 2 0 3.84 3.04 0.43 o 1 3 0 1457.48 1568.75 56.93 o 2 3 0 1137.67 1163.63 17.56 o 3 3 0 225.67 224.40 3.57 o 4 3 0 865.68 859.84 14.81 o 5 3 0 0.51 1.07 0.11 o 6 3 0 1639.70 1575.29 24.75 o 7 3 0 405.48 456.85 6.69 o 8 3 0 120.68 154.38 2.34 o 9 3 0 321.36 318.64 4.76 o 10 3 0 4.98 1.39 0.26 o 11 3 0 13.66 12.07 0.32 o 12 3 0 442.17 460.82 6.58 o 13 3 0 1278.25 1159.93 16.35 o 14 3 0 345.77 400.48 6.45 o 15 3 0 783.48 833.73 13.23 o 16 3 0 39.47 46.21 0.90 o 17 3 0 57.80 47.49 0.93 o 18 3 0 3.92 2.15 0.27 o 19 3 0 19.31 25.49 0.79 o 20 3 0 2.24 1.01 0.33 o 21 3 0 33.27 29.01 1.10 o 22 3 0 2.34 1.22 0.38 o 23 3 0 5.55 3.83 0.46 o 0 4 0 2.30 2.82 0.27 o 1 4 0 1822.47 1804.99 33.90 o 2 4 0 253.60 209.23 3.37 o 3 4 0 266.09 287.61 4.42 o 4 4 0 472.87 436.40 6.66 o 5 4 0 4919.45 5643.29 306.62 o 6 4 0 3.01 6.53 0.23 o 7 4 0 203.39 222.89 3.20 o 8 4 0 1939.73 1903.33 27.64 o 9 4 0 2.09 0.91 0.14 o 10 4 0 10.73 14.58 0.36 o 11 4 0 47.88 47.80 0.81 o 12 4 0 117.14 117.31 2.02 o 13 4 0 529.56 478.27 7.09 o 14 4 0 553.33 531.43 8.17 o 15 4 0 335.63 337.06 5.73 o 16 4 0 24.09 30.97 1.00 o 17 4 0 52.33 51.44 1.14 o 18 4 0 22.80 25.86 0.76 o 19 4 0 0.52 0.36 0.29 o 20 4 0 55.05 59.86 1.80 o 21 4 0 4.04 3.18 0.67 o 22 4 0 88.22 96.11 4.03 o 1 5 0 59.48 64.00 1.05 o 2 5 0 52.05 38.40 0.65 o 3 5 0 4631.06 4996.39 135.73 o 4 5 0 225.22 272.17 3.67 o 5 5 0 0.71 1.37 0.15 o 6 5 0 363.89 331.75 4.76 o 7 5 0 2189.18 2225.29 31.22 o 8 5 0 2.53 1.57 0.14 o 9 5 0 346.55 346.78 5.35 o 10 5 0 36.81 30.04 0.67 o 11 5 0 4.55 1.50 0.22 o 12 5 0 0.03 0.99 0.19 o 13 5 0 13.95 14.23 0.53 o 14 5 0 45.11 37.31 0.92 o 15 5 0 146.09 134.99 2.71 o 16 5 0 567.46 636.03 13.28 o 17 5 0 10.62 12.02 0.59 o 18 5 0 15.54 17.20 0.80 o 19 5 0 273.48 266.70 6.71 o 20 5 0 27.50 30.59 1.15 o 21 5 0 4.25 1.58 0.52 o 0 6 0 4000.79 4087.59 222.31 o 1 6 0 365.59 374.86 6.01 o 2 6 0 5.32 5.88 0.27 o 3 6 0 1405.73 1497.62 22.64 o 4 6 0 224.59 196.38 3.10 o 5 6 0 8.29 6.25 0.28 o 6 6 0 205.26 193.53 3.07 o 7 6 0 207.64 216.71 3.55 o 8 6 0 16.93 9.50 0.36 o 9 6 0 103.94 128.97 2.13 o 10 6 0 267.98 236.34 3.73 o 11 6 0 10.63 6.72 0.33 o 12 6 0 322.66 322.95 5.50 o 13 6 0 428.98 448.44 7.91 o 14 6 0 363.42 375.83 7.79 o 15 6 0 29.17 32.80 1.08 o 16 6 0 89.83 81.08 1.74 o 17 6 0 56.12 56.61 1.43 o 18 6 0 99.14 105.94 2.82 o 19 6 0 94.10 101.08 2.73 o 1 7 0 1017.25 966.53 14.68 o 2 7 0 7.92 6.02 0.28 o 3 7 0 30.09 18.20 0.52 o 4 7 0 336.58 325.87 5.07 o 5 7 0 70.84 94.21 1.60 o 6 7 0 230.74 242.06 3.81 o 7 7 0 153.13 172.46 3.03 o 8 7 0 796.92 820.31 13.02 o 9 7 0 409.33 433.29 7.28 o 10 7 0 59.05 60.99 1.17 o 11 7 0 67.10 63.87 1.31 o 12 7 0 427.12 417.10 7.75 o 13 7 0 178.87 187.44 3.45 o 14 7 0 6.80 9.33 0.49 o 15 7 0 61.74 58.15 1.39 o 16 7 0 11.86 10.94 0.65 o 17 7 0 25.53 22.56 0.95 o 18 7 0 135.13 132.47 3.80 o 0 8 0 177.05 169.60 4.02 o 1 8 0 82.79 82.21 1.44 o 2 8 0 185.50 211.67 3.51 o 3 8 0 101.29 104.60 1.84 o 4 8 0 311.03 333.00 5.18 o 5 8 0 54.62 50.66 1.02 o 6 8 0 13.26 15.07 0.54 o 7 8 0 1.62 0.81 0.28 o 8 8 0 508.56 507.25 8.12 o 9 8 0 242.33 253.02 4.33 o 10 8 0 436.92 438.39 8.15 o 11 8 0 43.93 44.02 1.04 o 12 8 0 26.17 24.10 0.84 o 13 8 0 18.66 21.44 1.05 o 14 8 0 43.28 40.67 1.45 o 15 8 0 36.54 40.09 2.67 o 1 9 0 26.51 21.48 0.63 o 2 9 0 113.49 124.03 2.27 o 3 9 0 176.44 193.44 3.55 o 4 9 0 133.68 124.45 2.53 o 5 9 0 131.85 119.17 2.18 o 6 9 0 628.84 629.93 11.02 o 7 9 0 309.02 303.75 5.17 o 8 9 0 6.49 6.36 0.39 o 9 9 0 47.35 48.53 1.35 o 10 9 0 23.13 19.02 0.87 o 11 9 0 81.42 79.35 4.38 o 12 9 0 28.01 29.89 1.75 o 0 10 0 97.21 86.68 4.74 o 1 10 0 12.84 11.56 0.91 o 2 10 0 114.86 117.07 2.52 o 3 10 0 20.09 12.80 0.68 o 4 10 0 40.66 32.23 1.16 o 5 10 0 0.44 0.44 0.37 o 6 10 0 38.27 34.08 1.34 o 7 10 0 9.27 7.86 0.95 o -24 1 1 0.58 0.08 0.34 o -23 1 1 1.45 0.38 0.30 o -22 1 1 79.02 80.04 2.01 o -21 1 1 34.85 28.07 0.60 o -20 1 1 21.87 15.68 0.45 o -19 1 1 431.49 429.68 6.40 o -18 1 1 0.23 0.97 0.21 o -17 1 1 1158.16 1060.62 15.00 o -16 1 1 236.28 221.04 3.26 o -15 1 1 54.24 68.23 1.15 o -14 1 1 1385.41 1379.51 19.46 o -13 1 1 80.60 86.54 1.56 o -12 1 1 306.68 262.01 3.91 o -11 1 1 189.89 221.45 3.45 o -10 1 1 1925.17 2255.98 73.77 o -9 1 1 1904.89 1894.30 45.15 o -8 1 1 124.98 138.83 2.02 o -7 1 1 1950.34 1974.74 52.51 o -6 1 1 2842.08 2942.81 63.40 o -5 1 1 36.63 49.10 1.03 o -4 1 1 126.78 114.97 2.24 o -3 1 1 245.52 285.92 5.88 o -2 1 1 413.67 517.04 10.65 o -1 1 1 1904.27 2127.30 82.64 o 0 1 1 2102.77 2365.74 92.42 o 1 1 1 4214.28 3866.58 150.15 o 2 1 1 5862.23 6324.94 271.03 o 3 1 1 2408.05 2711.71 147.23 o 4 1 1 660.26 800.21 21.27 o 5 1 1 56.07 27.79 0.77 o 6 1 1 1997.89 1974.97 61.96 o 7 1 1 72.27 61.90 1.15 o 8 1 1 2224.89 2512.27 61.04 o 9 1 1 257.73 347.94 6.06 o 10 1 1 3385.54 3511.11 85.03 o 11 1 1 332.57 373.03 5.35 o 12 1 1 478.29 559.56 7.71 o 13 1 1 482.03 397.71 5.39 o 14 1 1 2871.86 2797.70 37.97 o 15 1 1 62.20 65.03 1.09 o 16 1 1 634.49 569.13 7.91 o 17 1 1 6.11 8.50 0.33 o 18 1 1 169.41 153.10 2.54 o 19 1 1 10.53 11.22 0.42 o 20 1 1 43.39 33.40 0.76 o 21 1 1 39.75 37.72 0.95 o 22 1 1 26.58 22.52 1.00 o 23 1 1 202.04 226.97 5.96 o -24 2 1 11.18 15.66 0.89 o -23 2 1 10.08 10.06 0.65 o -22 2 1 71.39 74.66 1.83 o -21 2 1 111.02 110.43 2.66 o -20 2 1 49.44 50.60 0.94 o -19 2 1 0.03 1.26 0.22 o -18 2 1 965.91 881.90 13.42 o -17 2 1 78.50 56.86 0.97 o -16 2 1 540.31 478.14 6.63 o -15 2 1 84.00 70.42 1.21 o -14 2 1 28.40 17.48 0.46 o -13 2 1 1358.95 1305.07 18.31 o -12 2 1 74.20 82.85 1.21 o -11 2 1 2722.26 2885.93 70.10 o -10 2 1 12.91 18.70 0.41 o -9 2 1 2035.45 2213.06 40.05 o -8 2 1 4161.12 4331.55 166.47 o -7 2 1 4242.25 3885.94 149.38 o -6 2 1 217.17 130.34 1.84 o -5 2 1 738.36 565.93 9.30 o -4 2 1 6400.96 6401.26 143.49 o -3 2 1 1827.12 1547.70 48.63 o -2 2 1 6027.28 6181.31 196.34 o -1 2 1 22516.17 24296.23 1324.16 o 0 2 1 1083.64 1233.11 38.72 o 1 2 1 86.83 59.71 1.13 o 2 2 1 566.05 513.38 12.52 o 3 2 1 1420.91 1440.71 23.62 o 4 2 1 12237.99 13071.35 643.00 o 5 2 1 3088.31 2823.70 153.54 o 6 2 1 790.00 818.93 15.75 o 7 2 1 1098.17 1246.18 21.63 o 8 2 1 649.58 706.57 11.60 o 9 2 1 1165.45 1355.51 22.20 o 10 2 1 121.18 115.06 1.87 o 11 2 1 102.19 111.90 1.77 o 12 2 1 505.92 468.58 6.31 o 13 2 1 545.80 523.78 7.03 o 14 2 1 2.76 3.70 0.23 o 15 2 1 40.60 44.97 1.10 o 16 2 1 162.83 135.57 2.39 o 17 2 1 3.10 0.90 0.22 o 18 2 1 5.86 5.14 0.32 o 19 2 1 13.45 17.18 0.54 o 20 2 1 14.09 13.49 0.54 o 21 2 1 46.52 53.56 1.52 o 22 2 1 23.86 24.74 0.91 o 23 2 1 3.28 2.14 0.40 o -23 3 1 29.83 23.88 2.02 o -22 3 1 21.27 16.34 0.89 o -21 3 1 112.34 109.34 3.00 o -20 3 1 80.30 75.81 1.65 o -19 3 1 4.28 2.96 0.38 o -18 3 1 7.43 7.80 0.37 o -17 3 1 9.62 6.09 0.39 o -16 3 1 245.24 246.48 4.06 o -15 3 1 2434.51 2452.74 42.22 o -14 3 1 1733.27 1620.80 26.65 o -13 3 1 210.87 224.63 3.27 o -12 3 1 516.81 598.71 8.49 o -11 3 1 2102.13 1964.54 26.72 o -10 3 1 161.44 216.34 3.13 o -9 3 1 15.04 19.87 0.42 o -8 3 1 144.83 166.65 2.61 o -7 3 1 20.99 18.39 0.38 o -6 3 1 782.68 740.61 12.17 o -5 3 1 1003.46 909.70 14.94 o -4 3 1 961.07 1068.97 16.81 o -3 3 1 2335.42 2688.23 84.21 o -2 3 1 2054.60 1842.57 37.80 o -1 3 1 448.54 440.87 6.97 o 0 3 1 406.52 341.25 5.92 o 1 3 1 614.03 596.87 10.46 o 2 3 1 608.15 615.76 9.00 o 3 3 1 7.11 5.94 0.23 o 4 3 1 2538.43 2539.27 52.08 o 5 3 1 1692.93 1660.21 24.99 o 6 3 1 1527.75 1590.71 26.06 o 7 3 1 429.03 461.28 8.06 o 8 3 1 2631.68 2687.94 40.99 o 9 3 1 3271.30 3289.15 53.84 o 10 3 1 89.77 133.79 1.99 o 11 3 1 582.17 620.22 8.28 o 12 3 1 37.24 43.98 0.84 o 13 3 1 298.94 300.44 4.53 o 14 3 1 218.81 238.42 3.31 o 15 3 1 167.28 169.44 2.55 o 16 3 1 13.08 9.99 0.38 o 17 3 1 136.62 132.66 2.51 o 18 3 1 100.83 113.13 2.09 o 19 3 1 45.46 46.14 1.18 o 20 3 1 222.54 230.62 5.09 o 21 3 1 208.69 217.68 5.58 o 22 3 1 94.87 88.71 2.55 o -22 4 1 72.17 77.92 2.46 o -21 4 1 10.83 12.07 1.07 o -20 4 1 34.90 33.17 1.42 o -19 4 1 4.33 5.65 0.44 o -18 4 1 23.15 19.01 0.67 o -17 4 1 3.33 3.61 0.28 o -16 4 1 16.01 13.62 0.47 o -15 4 1 19.77 21.24 0.58 o -14 4 1 965.14 1010.73 15.33 o -13 4 1 992.35 996.05 14.56 o -12 4 1 2121.42 2043.08 28.67 o -11 4 1 6.05 5.73 0.27 o -10 4 1 1195.84 1298.27 17.16 o -9 4 1 170.55 162.96 2.31 o -8 4 1 186.92 224.04 3.35 o -7 4 1 516.32 453.34 6.24 o -6 4 1 1236.70 1441.71 20.98 o -5 4 1 4767.34 4760.25 182.88 o -4 4 1 4108.08 4243.61 163.04 o -3 4 1 2770.99 2984.84 66.09 o -2 4 1 11.90 6.58 0.23 o -1 4 1 711.89 697.87 12.06 o 0 4 1 693.37 644.99 9.43 o 1 4 1 1402.29 1398.54 24.08 o 2 4 1 414.46 435.42 7.21 o 3 4 1 555.20 647.13 8.85 o 4 4 1 127.11 173.26 2.60 o 5 4 1 812.34 741.66 10.46 o 6 4 1 1106.84 1134.64 17.12 o 7 4 1 4528.10 4509.27 81.50 o 8 4 1 704.69 793.52 10.52 o 9 4 1 401.98 466.98 6.88 o 10 4 1 650.44 623.20 8.56 o 11 4 1 323.18 375.78 6.33 o 12 4 1 37.93 30.50 0.74 o 13 4 1 1214.85 1205.60 19.93 o 14 4 1 6.14 8.73 0.40 o 15 4 1 48.68 43.03 0.98 o 16 4 1 121.00 107.68 2.19 o 17 4 1 406.02 434.12 7.65 o 18 4 1 0.02 0.83 0.29 o 19 4 1 281.87 274.91 5.86 o 20 4 1 338.46 379.13 8.03 o 21 4 1 17.05 15.30 0.84 o 22 4 1 19.86 19.34 1.29 o -21 5 1 5.71 5.55 0.61 o -20 5 1 2.43 2.01 0.53 o -19 5 1 83.12 85.26 2.67 o -18 5 1 13.25 15.57 0.75 o -17 5 1 107.57 105.03 2.45 o -16 5 1 229.24 240.39 5.18 o -15 5 1 52.14 52.08 1.28 o -14 5 1 213.71 214.25 3.90 o -13 5 1 42.72 33.79 0.78 o -12 5 1 559.67 556.13 8.20 o -11 5 1 0.10 0.86 0.17 o -10 5 1 703.87 713.40 9.50 o -9 5 1 800.57 793.17 10.87 o -8 5 1 37.82 38.30 0.65 o -7 5 1 525.06 488.52 6.96 o -6 5 1 2005.91 2121.71 30.83 o -5 5 1 513.33 519.89 7.65 o -4 5 1 15.21 12.09 0.35 o -3 5 1 144.19 204.15 3.47 o -2 5 1 74.95 40.19 0.78 o -1 5 1 92.36 129.23 2.32 o 0 5 1 1728.19 1638.60 26.92 o 1 5 1 20.24 21.50 0.52 o 2 5 1 992.48 1127.44 17.07 o 3 5 1 278.01 343.74 5.28 o 4 5 1 1169.59 1194.31 19.65 o 5 5 1 236.74 289.00 4.47 o 6 5 1 394.86 417.31 6.41 o 7 5 1 415.23 455.67 6.48 o 8 5 1 155.02 187.61 2.88 o 9 5 1 44.02 36.67 0.72 o 10 5 1 97.04 114.17 1.86 o 11 5 1 385.74 378.58 5.89 o 12 5 1 1225.01 1187.37 18.03 o 13 5 1 2244.99 2192.16 34.50 o 14 5 1 418.57 386.67 6.85 o 15 5 1 250.85 251.32 4.36 o 16 5 1 141.22 148.82 2.79 o 17 5 1 9.85 7.90 0.42 o 18 5 1 6.16 5.53 0.56 o 19 5 1 10.00 8.90 0.58 o 20 5 1 2.83 1.40 0.38 o 21 5 1 5.33 4.08 0.46 o -20 6 1 85.75 93.44 3.17 o -19 6 1 3.14 3.52 0.49 o -18 6 1 99.17 102.35 2.80 o -17 6 1 84.84 87.67 2.26 o -16 6 1 248.31 263.05 6.11 o -15 6 1 3.77 5.20 0.39 o -14 6 1 346.64 338.07 6.01 o -13 6 1 222.98 234.24 4.24 o -12 6 1 30.60 37.00 0.83 o -11 6 1 254.40 261.08 4.47 o -10 6 1 25.80 27.74 0.65 o -9 6 1 403.72 390.60 6.04 o -8 6 1 858.51 885.27 13.48 o -7 6 1 630.69 561.85 8.29 o -6 6 1 12.80 17.29 0.44 o -5 6 1 399.65 377.13 4.94 o -4 6 1 131.85 159.07 2.22 o -3 6 1 173.98 205.62 3.24 o -2 6 1 280.78 305.78 5.15 o -1 6 1 281.55 247.42 3.39 o 0 6 1 73.10 55.85 0.95 o 1 6 1 94.75 104.01 1.65 o 2 6 1 1542.50 1600.03 25.17 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