#------------------------------------------------------------------------------ #$Date: 2025-09-04 19:25:32 +0300 (Thu, 04 Sep 2025) $ #$Revision: 302021 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/51/95/4519512.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_4519512 _cell_angle_alpha 79.155 _cell_angle_beta 82.369 _cell_angle_gamma 81.379 _cell_length_a 7.7865 _cell_length_b 10.1371 _cell_length_c 17.2210 _exptl_crystal_F_000 780.00 _reflns_d_resolution_high 0.8158 _cod_data_source_file 04-4ICA-jw26302-P-1-Z6.fcf _cod_data_source_block jw26302 _shelx_title ' jw26302_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 455.80 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 1 0 0 14094.36 17567.41 1077.92 o 2 0 0 2224.15 2581.43 126.79 o 3 0 0 11119.76 12050.42 335.11 o 4 0 0 12664.25 13590.65 424.50 o 5 0 0 1945.02 2151.10 92.35 o 6 0 0 239.95 253.65 31.09 o 7 0 0 668.86 888.62 196.30 o 8 0 0 157.28 215.58 131.45 o 9 0 0 5.27 -19.28 21.03 o -9 1 0 184.31 145.47 101.66 o -8 1 0 1072.77 1053.38 173.52 o -7 1 0 1201.50 1238.35 97.92 o -6 1 0 355.43 308.61 31.33 o -5 1 0 436.82 395.07 33.82 o -4 1 0 1662.49 1908.47 84.22 o -3 1 0 584.04 595.23 35.70 o -2 1 0 1274.03 1429.73 69.95 o -1 1 0 9.84 33.62 8.68 o 0 1 0 135.71 140.83 5.84 o 1 1 0 617.21 704.59 49.08 o 2 1 0 69.03 143.10 13.38 o 3 1 0 964.06 987.14 40.03 o 4 1 0 2400.95 2357.62 72.42 o 5 1 0 1445.72 1452.18 56.10 o 6 1 0 183.32 157.17 22.69 o 7 1 0 2.30 29.80 54.33 o 8 1 0 51.11 119.18 63.10 o 9 1 0 33.55 75.37 64.85 o -9 2 0 60.89 89.39 103.41 o -8 2 0 259.15 280.43 108.67 o -7 2 0 27.28 76.18 26.85 o -6 2 0 126.35 154.80 28.63 o -5 2 0 939.53 959.62 78.87 o -4 2 0 539.86 587.71 37.71 o -3 2 0 51.53 52.24 10.47 o -2 2 0 10.43 16.07 17.53 o -1 2 0 34.33 20.76 9.57 o 0 2 0 1429.59 1141.53 41.99 o 1 2 0 2425.15 2764.10 151.18 o 2 2 0 4.10 27.15 12.60 o 3 2 0 7347.97 9959.57 364.29 o 4 2 0 12759.45 15370.49 548.78 o 5 2 0 5606.23 5715.52 212.63 o 6 2 0 73.85 94.06 15.19 o 7 2 0 2251.68 2180.09 67.94 o 8 2 0 1585.82 1927.98 161.25 o 9 2 0 375.10 571.38 96.40 o -8 3 0 417.23 235.93 36.27 o -7 3 0 871.69 937.20 124.38 o -6 3 0 176.81 199.98 36.99 o -5 3 0 3026.71 3120.03 172.19 o -4 3 0 13499.63 14506.69 531.16 o -3 3 0 8608.23 9044.71 422.79 o -2 3 0 2387.74 3117.78 132.27 o -1 3 0 11805.25 11842.71 365.43 o 0 3 0 207752.75 244706.28 7985.34 o 1 3 0 4939.05 5010.90 155.77 o 2 3 0 495.75 697.90 35.44 o 3 3 0 4488.16 5187.03 148.23 o 4 3 0 3053.09 3179.30 97.99 o 5 3 0 39.99 30.68 7.39 o 6 3 0 201.08 234.65 14.25 o 7 3 0 9.37 52.31 13.58 o 8 3 0 51.31 13.41 20.16 o 9 3 0 61.72 106.92 161.25 o -8 4 0 183.00 62.50 85.01 o -7 4 0 265.52 208.77 26.47 o -6 4 0 181.13 260.12 32.41 o -5 4 0 208.60 348.95 50.17 o -4 4 0 278.40 426.68 50.17 o -3 4 0 406.16 564.67 49.64 o -2 4 0 1203.82 1340.82 98.15 o -1 4 0 508.72 443.55 25.92 o 0 4 0 321.19 237.20 20.52 o 1 4 0 463.02 402.22 17.06 o 2 4 0 339.56 350.57 16.05 o 3 4 0 478.66 446.03 18.86 o 4 4 0 1057.69 1063.97 32.87 o 5 4 0 428.63 404.72 17.60 o 6 4 0 95.15 90.53 13.19 o 7 4 0 97.95 103.34 14.07 o 8 4 0 125.91 117.83 17.96 o 9 4 0 17.11 -40.31 40.31 o -8 5 0 87.19 54.33 28.04 o -7 5 0 0.63 -7.28 25.05 o -6 5 0 73.96 116.69 28.59 o -5 5 0 144.75 159.93 60.21 o -4 5 0 27.18 194.55 82.38 o -3 5 0 1101.66 1210.57 114.85 o -2 5 0 21.77 42.07 43.82 o -1 5 0 1396.65 1195.90 43.80 o 0 5 0 5768.62 5273.10 165.84 o 1 5 0 8414.62 8890.77 493.92 o 2 5 0 298.65 252.68 17.44 o 3 5 0 6443.72 7474.88 208.18 o 4 5 0 11345.06 12015.25 283.38 o 5 5 0 6278.90 6114.50 174.56 o 6 5 0 9.46 -4.96 9.95 o 7 5 0 1779.88 1648.30 66.75 o 8 5 0 809.92 848.54 39.49 o -7 6 0 301.64 264.66 29.11 o -6 6 0 66.11 46.99 15.96 o -5 6 0 909.46 849.91 67.57 o -4 6 0 4057.45 4783.71 186.62 o -3 6 0 2195.03 2539.73 135.25 o -2 6 0 742.65 799.63 41.10 o -1 6 0 2294.79 2219.04 75.35 o 0 6 0 14916.59 14510.92 727.97 o 1 6 0 366.84 312.28 24.95 o 2 6 0 47.94 69.41 12.12 o 3 6 0 331.96 310.40 16.14 o 4 6 0 32.77 9.22 12.02 o 5 6 0 169.11 214.68 18.72 o 6 6 0 151.19 135.78 15.94 o 7 6 0 188.42 220.84 38.56 o -6 7 0 13.02 42.33 16.47 o -5 7 0 208.09 372.29 46.85 o -4 7 0 387.29 487.35 32.65 o -3 7 0 256.17 283.46 34.95 o -2 7 0 305.20 234.33 18.88 o -1 7 0 305.54 273.37 20.86 o 0 7 0 72.54 72.14 12.73 o 1 7 0 47.55 50.50 11.49 o 2 7 0 144.00 152.92 15.81 o 3 7 0 16.01 47.70 14.09 o 4 7 0 28.80 26.22 13.22 o 5 7 0 10.01 -12.07 12.07 o 6 7 0 0.72 -11.13 11.13 o 8 7 0 275.28 269.92 40.31 o -6 8 0 31.71 -8.68 14.61 o -5 8 0 0.40 35.79 13.69 o -4 8 0 180.32 192.19 20.64 o -3 8 0 755.22 1140.70 61.84 o -2 8 0 65.53 86.23 18.22 o -1 8 0 822.19 806.15 35.01 o 0 8 0 2956.53 3044.40 102.28 o 1 8 0 5012.90 5373.33 243.51 o 2 8 0 50.10 54.31 12.56 o 3 8 0 1692.14 2036.29 75.23 o 4 8 0 2570.90 3245.64 488.13 o 5 8 0 1783.11 1687.42 72.80 o 6 8 0 15.81 6.50 30.67 o -5 9 0 59.75 59.60 16.78 o -4 9 0 347.09 341.01 37.18 o -3 9 0 158.84 123.03 18.82 o -2 9 0 77.94 71.05 18.85 o -1 9 0 113.43 101.68 20.73 o 0 9 0 153.27 307.75 53.46 o 1 9 0 12.85 22.25 12.29 o 2 9 0 0.41 -3.48 22.77 o 3 9 0 7.38 52.00 22.01 o 4 9 0 84.69 104.51 32.79 o 5 9 0 99.86 46.45 49.92 o 6 9 0 69.60 56.09 56.09 o 7 9 0 149.38 182.28 26.29 o -4 10 0 57.31 50.29 17.64 o -3 10 0 10.55 64.69 39.60 o -2 10 0 40.60 0.50 39.36 o -1 10 0 16.86 41.52 16.23 o 0 10 0 5.25 -20.01 20.01 o 1 10 0 10.04 -12.44 17.12 o 2 10 0 9.24 8.60 12.34 o 3 10 0 73.41 46.44 14.92 o 4 10 0 295.43 314.22 32.75 o 5 10 0 91.77 73.63 32.63 o 6 10 0 8.68 -18.48 18.48 o -2 11 0 23.71 31.51 25.47 o -1 11 0 112.48 98.15 33.46 o 0 11 0 399.79 449.96 59.59 o 1 11 0 949.66 930.82 59.24 o 2 11 0 6.12 -0.83 22.68 o 3 11 0 183.91 162.13 30.72 o 4 11 0 157.84 252.95 33.59 o 5 11 0 168.24 94.65 50.83 o 0 12 0 20.74 -11.15 29.89 o 1 12 0 8.05 10.47 20.67 o 2 12 0 1.33 -9.24 21.14 o -1 -12 1 0.92 -22.79 42.07 o -4 -11 1 2.55 -13.93 29.80 o -3 -11 1 14.74 0.42 17.38 o -2 -11 1 4.10 -1.12 16.39 o -1 -11 1 461.80 400.15 43.09 o 0 -11 1 61.24 52.72 22.98 o 1 -11 1 0.44 32.90 25.68 o 2 -11 1 96.24 116.64 35.40 o -6 -10 1 245.44 417.14 45.57 o -4 -10 1 599.18 511.15 59.33 o -3 -10 1 11.19 -3.17 27.34 o -2 -10 1 534.77 417.12 29.16 o -1 -10 1 401.26 347.45 33.24 o 0 -10 1 19.27 9.77 17.84 o 1 -10 1 0.84 -0.99 27.23 o 2 -10 1 6.45 41.73 24.45 o 3 -10 1 45.61 20.15 28.71 o 4 -10 1 0.45 14.50 14.74 o -7 -9 1 17.90 29.80 19.28 o -6 -9 1 1.66 19.28 17.53 o -5 -9 1 25.95 0.13 28.12 o -4 -9 1 60.61 69.93 18.55 o -3 -9 1 0.10 8.92 10.93 o -2 -9 1 15.63 21.76 11.62 o -1 -9 1 72.63 84.32 17.04 o 0 -9 1 928.23 1107.04 65.53 o 1 -9 1 28.37 -11.36 18.79 o 2 -9 1 35.62 75.57 22.36 o 3 -9 1 0.43 -13.07 17.46 o 4 -9 1 0.20 10.69 17.60 o 5 -9 1 4.19 -2.34 14.34 o -7 -8 1 2.63 -14.02 17.53 o -6 -8 1 9.98 1.24 16.18 o -5 -8 1 301.22 185.79 64.85 o -4 -8 1 366.03 351.24 28.67 o -3 -8 1 321.50 413.27 25.53 o -2 -8 1 327.96 332.69 23.45 o -1 -8 1 7724.95 8786.90 327.88 o 0 -8 1 1544.87 1556.08 65.71 o 1 -8 1 53.99 43.61 16.15 o 2 -8 1 1318.28 1341.46 61.23 o 3 -8 1 1526.91 1837.47 82.14 o 4 -8 1 685.76 841.90 44.70 o 5 -8 1 0.25 -7.67 12.40 o 6 -8 1 150.99 109.34 26.49 o -8 -7 1 304.95 427.66 47.32 o -7 -7 1 85.93 80.00 15.94 o -6 -7 1 769.15 650.87 36.50 o -5 -7 1 2353.18 2024.03 72.41 o -4 -7 1 1906.23 1820.04 71.48 o -3 -7 1 2.11 16.73 14.76 o -2 -7 1 780.74 875.72 38.38 o -1 -7 1 421.37 433.11 38.56 o 0 -7 1 31.15 70.73 12.71 o 1 -7 1 35.74 31.99 11.10 o 2 -7 1 54.39 78.87 49.08 o 3 -7 1 5.31 14.41 12.54 o 4 -7 1 94.54 79.86 21.66 o 5 -7 1 13.93 18.24 13.80 o 6 -7 1 50.69 54.97 38.57 o -8 -6 1 0.28 14.02 26.29 o -7 -6 1 27.23 5.81 14.33 o -6 -6 1 216.01 198.71 18.03 o -5 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408.12 19.44 o -5 -4 1 1649.85 1503.55 44.59 o -4 -4 1 1196.27 1109.96 39.93 o -3 -4 1 48.33 48.30 9.39 o -2 -4 1 0.45 -7.40 7.40 o -1 -4 1 202.21 135.42 17.46 o 0 -4 1 879.79 862.45 33.31 o 1 -4 1 214.11 198.80 13.41 o 2 -4 1 871.35 725.75 90.26 o 3 -4 1 958.35 822.74 63.59 o 4 -4 1 828.20 936.09 161.25 o 5 -4 1 61.89 59.74 28.80 o 6 -4 1 93.62 114.86 29.11 o 7 -4 1 2.51 15.40 13.81 o 8 -4 1 14.09 15.57 22.77 o -9 -3 1 146.48 143.72 57.84 o -8 -3 1 61.52 21.38 23.33 o -7 -3 1 27.62 8.94 8.92 o -6 -3 1 589.21 551.64 32.51 o -5 -3 1 354.34 384.94 26.88 o -4 -3 1 2.96 8.58 6.21 o -3 -3 1 316.20 400.76 22.20 o -2 -3 1 479.80 554.40 24.67 o -1 -3 1 404.18 378.82 23.90 o 0 -3 1 8183.14 10666.66 464.76 o 1 -3 1 35.56 63.46 11.73 o 2 -3 1 2752.84 2963.99 120.61 o 3 -3 1 12215.74 12153.13 467.69 o 4 -3 1 9783.01 10401.47 461.04 o 5 -3 1 547.12 620.64 73.61 o 6 -3 1 1566.08 2012.05 148.10 o 7 -3 1 2107.80 1381.84 190.17 o 8 -3 1 655.02 374.58 52.45 o -8 -2 1 1255.72 1323.30 108.67 o -7 -2 1 233.99 216.00 15.66 o -6 -2 1 2282.86 2334.98 94.97 o -5 -2 1 20035.38 22592.99 805.81 o -4 -2 1 19333.05 21226.53 757.24 o -3 -2 1 8577.77 11198.47 494.46 o -2 -2 1 21118.59 28339.69 1154.65 o -1 -2 1 53743.18 55342.59 3449.12 o 0 -2 1 18711.32 20678.15 729.60 o 1 -2 1 721.58 604.61 24.10 o 2 -2 1 6787.23 7052.15 261.09 o 3 -2 1 7754.23 7069.67 264.13 o 4 -2 1 1251.98 1149.11 63.05 o 5 -2 1 93.62 159.38 22.75 o 6 -2 1 312.40 445.19 50.83 o 7 -2 1 42.65 112.75 47.73 o 8 -2 1 96.86 31.55 98.15 o 9 -2 1 20.53 66.60 103.41 o -8 -1 1 489.24 540.48 61.25 o -7 -1 1 82.14 22.79 59.59 o -6 -1 1 0.21 68.36 56.09 o -5 -1 1 1.21 77.12 52.58 o -4 -1 1 4.56 8.37 9.52 o -3 -1 1 20.70 28.42 12.40 o -2 -1 1 2997.91 3594.20 183.98 o -1 -1 1 4267.64 5298.29 189.22 o 0 -1 1 1973.73 1607.56 73.12 o 1 -1 1 101.58 89.39 12.27 o 2 -1 1 957.17 881.67 43.29 o 3 -1 1 1879.12 1907.81 81.83 o 4 -1 1 1068.08 1125.49 56.73 o 5 -1 1 133.44 118.35 18.49 o 6 -1 1 20.84 60.32 24.96 o 7 -1 1 285.43 274.77 32.23 o 8 -1 1 120.38 157.74 89.39 o 9 -1 1 36.35 112.17 89.39 o -8 0 1 24.71 -63.10 70.11 o -7 0 1 83.25 49.08 64.85 o -6 0 1 292.49 392.85 35.82 o -5 0 1 1.58 -2.10 23.78 o -4 0 1 1003.77 1035.90 58.24 o -3 0 1 1634.32 2118.89 74.54 o -2 0 1 4558.39 5590.35 205.94 o -1 0 1 12615.95 15416.83 667.39 o 1 0 1 111.82 160.96 21.03 o 2 0 1 8594.43 10144.68 765.93 o 3 0 1 33314.16 39905.50 1091.09 o 4 0 1 26850.75 30467.01 937.90 o 5 0 1 2441.62 2649.87 110.39 o 6 0 1 2905.26 3316.23 134.42 o 7 0 1 5568.22 6089.78 233.65 o 8 0 1 1430.35 1757.97 177.02 o 9 0 1 13.04 192.80 122.69 o -9 1 1 369.38 445.19 108.67 o -8 1 1 1285.41 1815.81 210.33 o -7 1 1 162.81 28.04 77.12 o -6 1 1 1607.73 1732.56 69.23 o -5 1 1 18320.99 21083.43 758.82 o -4 1 1 20190.16 23269.90 832.41 o -3 1 1 7586.46 10171.16 321.06 o -2 1 1 16700.98 19133.02 590.40 o -1 1 1 9173.33 8744.74 381.71 o 0 1 1 5052.94 4544.31 198.30 o 1 1 1 40.61 89.71 7.71 o 2 1 1 484.14 651.01 48.20 o 3 1 1 526.84 596.00 26.82 o 4 1 1 13.29 42.79 11.49 o 5 1 1 291.97 388.88 21.30 o 6 1 1 0.82 41.56 32.34 o 7 1 1 542.18 612.78 50.48 o 8 1 1 453.95 688.81 105.16 o 9 1 1 53.74 -5.26 57.84 o -8 2 1 44.75 -26.29 92.89 o -7 2 1 2.41 -3.29 33.10 o -6 2 1 227.97 204.89 35.90 o -5 2 1 568.41 626.57 60.52 o -4 2 1 210.62 187.98 20.68 o -3 2 1 236.20 240.58 22.52 o -2 2 1 3824.89 3725.21 123.15 o -1 2 1 5042.98 4628.00 208.20 o 0 2 1 1350.49 1070.72 41.14 o 1 2 1 2.72 12.30 6.67 o 2 2 1 22.65 17.26 18.94 o 3 2 1 130.79 129.40 22.26 o 4 2 1 180.68 166.43 14.40 o 5 2 1 0.49 6.82 13.16 o 6 2 1 697.41 710.38 32.26 o 7 2 1 1463.39 1390.25 53.42 o 8 2 1 917.85 999.04 112.17 o 9 2 1 7.02 -47.32 49.08 o -8 3 1 16.52 57.84 92.89 o -7 3 1 157.16 203.20 49.08 o -6 3 1 4.15 30.39 18.53 o -5 3 1 861.75 1112.19 64.99 o -4 3 1 2927.89 3743.35 191.80 o -3 3 1 1940.17 2166.76 94.22 o -2 3 1 3764.26 3426.91 136.32 o -1 3 1 22301.75 19566.46 978.86 o 0 3 1 64075.61 62216.14 2686.92 o 1 3 1 100.73 175.63 13.05 o 2 3 1 6116.91 7257.79 185.27 o 3 3 1 24820.29 30306.76 758.46 o 4 3 1 18358.47 20785.16 522.45 o 5 3 1 1793.23 2114.07 59.15 o 6 3 1 1477.77 1623.09 58.34 o 7 3 1 5436.34 5549.79 158.56 o 8 3 1 791.66 798.41 137.59 o 9 3 1 51.11 404.88 66.60 o -8 4 1 546.20 322.50 43.82 o -7 4 1 49.76 63.28 22.68 o -6 4 1 188.94 270.83 34.41 o -5 4 1 4082.09 4784.88 189.86 o -4 4 1 5090.56 5491.23 267.19 o -3 4 1 1228.82 1208.69 71.86 o -2 4 1 1690.16 1852.61 129.70 o -1 4 1 30.74 50.62 8.27 o 0 4 1 33.33 76.83 10.02 o 1 4 1 120.85 143.88 12.79 o 2 4 1 855.52 1050.37 34.68 o 3 4 1 2099.37 2251.10 71.13 o 4 4 1 1452.20 1575.77 46.46 o 5 4 1 222.12 190.68 12.67 o 6 4 1 37.75 54.16 11.94 o 7 4 1 292.51 228.88 16.34 o 8 4 1 213.33 129.98 21.87 o 9 4 1 37.40 73.61 42.07 o -7 5 1 4.81 -4.46 25.30 o -6 5 1 147.96 167.17 22.13 o -5 5 1 387.85 445.25 48.76 o -4 5 1 23.86 55.84 16.01 o -3 5 1 64.64 72.66 21.03 o -2 5 1 454.38 506.47 36.83 o -1 5 1 595.45 562.06 26.27 o 0 5 1 6.16 -12.27 12.27 o 1 5 1 99.36 99.90 17.53 o 2 5 1 377.21 344.62 19.73 o 3 5 1 3337.81 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