#------------------------------------------------------------------------------ #$Date: 2020-06-06 08:19:47 +0300 (Sat, 06 Jun 2020) $ #$Revision: 252977 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/21/2022161.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_2022161 _cell_angle_alpha 90.000 _cell_angle_beta 118.651 _cell_angle_gamma 90.000 _cell_length_a 13.6098 _cell_length_b 11.1177 _cell_length_c 13.6429 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.7506 _cod_data_source_file dg3007mo_18ca_kb35_0masup3.hkl _cod_data_source_block mo_18ca_kb35_0ma _shelx_title ' mo_18ca_kb35_0ma_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 313.01 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 97973.77 109397.71 1862.46 o 4 0 0 2981.23 4048.77 68.64 o 6 0 0 43.23 195.08 16.53 o 8 0 0 153.87 248.39 15.78 o 10 0 0 3043.60 3083.71 73.40 o 12 0 0 3660.95 3589.79 87.72 o 14 0 0 737.40 794.73 45.00 o 1 1 0 190.64 259.33 11.65 o 2 1 0 4573.73 5705.92 63.86 o 3 1 0 886.49 953.55 13.93 o 4 1 0 3301.74 3855.81 46.37 o 5 1 0 380.69 339.27 10.97 o 6 1 0 5521.74 5446.42 63.02 o 7 1 0 100.64 86.54 6.25 o 8 1 0 994.56 828.76 18.90 o 9 1 0 2373.21 2163.86 41.47 o 10 1 0 3726.03 3764.10 70.03 o 11 1 0 433.12 389.06 22.27 o 12 1 0 6090.47 6172.39 93.72 o 13 1 0 79.91 93.95 15.01 o 14 1 0 843.42 923.44 34.14 o 15 1 0 161.63 241.90 24.03 o 0 2 0 48621.13 58001.33 806.09 o 1 2 0 16945.40 18816.99 178.67 o 2 2 0 8415.64 9445.87 95.14 o 3 2 0 13623.88 13711.17 138.09 o 4 2 0 6528.77 6527.99 75.29 o 5 2 0 473.59 540.78 11.40 o 6 2 0 964.71 738.88 14.62 o 7 2 0 1519.37 1612.33 26.10 o 8 2 0 121.81 128.96 8.85 o 9 2 0 36.98 48.87 7.42 o 10 2 0 16.45 14.35 7.54 o 11 2 0 89.92 93.29 11.61 o 12 2 0 293.06 321.00 21.95 o 13 2 0 286.22 290.70 21.77 o 14 2 0 1410.09 1550.69 66.53 o 15 2 0 974.04 907.32 40.98 o 1 3 0 406.56 442.37 8.14 o 2 3 0 32152.40 36270.56 331.37 o 3 3 0 7995.63 7960.43 78.82 o 4 3 0 7105.34 7646.10 80.41 o 5 3 0 10334.85 10222.52 116.60 o 6 3 0 1304.17 1451.48 22.87 o 7 3 0 5211.76 5068.08 67.23 o 8 3 0 2964.28 2897.56 46.81 o 9 3 0 6736.97 6756.33 95.62 o 10 3 0 1303.59 1325.22 30.31 o 11 3 0 3448.00 3341.97 65.56 o 12 3 0 68.30 92.05 14.16 o 13 3 0 862.89 871.21 50.27 o 14 3 0 21.17 44.81 15.54 o 15 3 0 1.29 13.45 15.22 o 1 4 0 33346.13 35474.53 337.48 o 2 4 0 116.58 154.97 6.06 o 3 4 0 6177.14 6597.64 66.76 o 4 4 0 1924.70 1921.04 25.20 o 5 4 0 116.61 108.87 5.88 o 6 4 0 219.79 222.26 8.70 o 7 4 0 921.98 799.01 17.08 o 8 4 0 103.84 106.19 8.81 o 9 4 0 338.44 327.91 16.26 o 10 4 0 137.01 117.57 12.07 o 11 4 0 1465.92 1307.53 35.78 o 12 4 0 94.43 107.19 14.58 o 13 4 0 535.28 469.59 26.81 o 14 4 0 331.37 364.11 26.17 o 15 4 0 1301.73 1364.91 51.35 o 1 5 0 457.44 450.35 8.18 o 2 5 0 3378.43 4638.57 45.23 o 3 5 0 21812.78 22026.69 204.63 o 4 5 0 4128.49 5014.50 53.24 o 5 5 0 17517.32 17926.85 189.92 o 6 5 0 398.21 429.26 11.21 o 7 5 0 3017.90 2975.42 45.72 o 8 5 0 637.46 634.18 31.37 o 9 5 0 3420.62 3390.24 58.54 o 10 5 0 165.97 136.66 12.75 o 11 5 0 3793.67 3725.40 66.69 o 12 5 0 39.12 36.63 12.29 o 13 5 0 1532.88 1558.81 44.27 o 14 5 0 4.50 19.06 16.13 o 0 6 0 829.82 734.13 17.53 o 1 6 0 6299.88 6572.86 65.46 o 2 6 0 4679.28 4788.04 46.31 o 3 6 0 6206.45 6364.51 63.58 o 4 6 0 4713.99 4991.40 56.23 o 5 6 0 675.04 579.00 12.20 o 6 6 0 134.26 127.88 6.93 o 7 6 0 312.96 283.10 11.21 o 8 6 0 1070.42 1039.08 24.97 o 9 6 0 85.44 91.23 10.25 o 10 6 0 7.98 25.18 8.53 o 11 6 0 29.34 21.29 12.83 o 12 6 0 127.30 135.43 17.74 o 13 6 0 1348.55 1357.10 48.03 o 14 6 0 495.18 513.89 33.32 o 1 7 0 909.96 877.87 13.88 o 2 7 0 1535.26 1352.26 18.38 o 3 7 0 8689.81 9011.89 96.35 o 4 7 0 1181.43 1108.01 21.30 o 5 7 0 3813.58 4020.74 48.02 o 6 7 0 1602.94 1492.62 26.06 o 7 7 0 1117.82 1041.12 21.61 o 8 7 0 1383.77 1359.38 33.29 o 9 7 0 1536.69 1496.45 44.20 o 10 7 0 1383.31 1338.82 36.84 o 11 7 0 243.82 263.88 19.63 o 12 7 0 800.24 822.52 35.54 o 13 7 0 230.49 213.80 30.96 o 14 7 0 45.73 72.99 29.95 o 0 8 0 6738.88 6684.83 97.13 o 1 8 0 1879.97 1726.68 22.97 o 2 8 0 2764.28 2755.37 37.34 o 3 8 0 3291.85 3321.39 43.09 o 4 8 0 3046.67 3051.79 40.31 o 5 8 0 663.96 704.53 17.29 o 6 8 0 3674.22 3759.86 52.08 o 7 8 0 2.86 0.39 4.98 o 8 8 0 175.75 173.51 13.00 o 9 8 0 228.41 232.07 19.74 o 10 8 0 468.72 395.34 27.20 o 11 8 0 96.19 69.95 17.04 o 12 8 0 1106.25 1120.31 48.92 o 13 8 0 394.37 416.34 40.54 o 1 9 0 1006.39 922.05 21.32 o 2 9 0 616.98 630.24 16.24 o 3 9 0 30.23 46.20 6.36 o 4 9 0 5671.28 5749.67 73.51 o 5 9 0 2222.50 2113.53 36.29 o 6 9 0 8686.08 8571.06 117.72 o 7 9 0 382.79 403.41 36.31 o 8 9 0 1374.82 1420.00 50.01 o 9 9 0 104.88 107.53 23.84 o 10 9 0 594.54 517.20 32.30 o 11 9 0 101.02 143.18 21.54 o 12 9 0 715.73 762.36 40.52 o 0 10 0 4556.38 4687.63 80.92 o 1 10 0 605.68 580.79 21.33 o 2 10 0 2339.02 2430.16 36.53 o 3 10 0 643.99 623.61 17.44 o 4 10 0 2439.11 2414.18 37.38 o 5 10 0 541.61 486.20 22.93 o 6 10 0 1390.88 1422.37 44.48 o 7 10 0 59.48 70.11 11.52 o 8 10 0 46.95 62.96 11.81 o 9 10 0 0.89 -9.51 11.75 o 10 10 0 95.07 126.19 22.17 o 11 10 0 19.33 -5.45 14.05 o 1 11 0 69.98 72.58 8.60 o 2 11 0 1290.94 1137.18 24.89 o 3 11 0 124.34 140.84 10.02 o 4 11 0 552.46 572.59 28.70 o 5 11 0 145.34 164.82 11.69 o 6 11 0 1106.18 1089.00 30.55 o 7 11 0 820.72 832.62 29.59 o 8 11 0 2075.67 2149.35 60.72 o 9 11 0 831.76 878.78 41.95 o 10 11 0 1740.24 1932.44 65.65 o 0 12 0 2109.21 1926.10 50.77 o 1 12 0 1326.90 1373.19 28.78 o 2 12 0 1758.40 1624.30 31.75 o 3 12 0 369.67 374.41 23.81 o 4 12 0 1500.21 1489.04 37.23 o 5 12 0 625.65 570.24 22.80 o 6 12 0 6.52 31.90 11.32 o 7 12 0 861.35 804.64 34.95 o 8 12 0 226.62 221.24 20.11 o 9 12 0 125.76 122.71 20.30 o 1 13 0 63.44 76.07 11.26 o 2 13 0 9.28 6.19 8.57 o 3 13 0 289.94 284.13 16.87 o 4 13 0 254.62 257.90 16.46 o 5 13 0 2749.69 2987.03 65.05 o 6 13 0 854.51 833.91 40.26 o 7 13 0 1808.64 2048.02 57.55 o 0 14 0 612.63 517.88 34.28 o 1 14 0 1400.37 1458.15 35.41 o 2 14 0 42.50 56.04 11.80 o 3 14 0 480.43 505.19 23.26 o 4 14 0 2.49 -10.90 10.90 o 5 14 0 226.69 266.29 26.61 o -15 0 1 453.81 395.74 34.56 o -13 0 1 742.98 758.31 50.50 o -11 0 1 2057.52 1946.40 66.88 o -9 0 1 3728.44 3901.98 84.87 o -7 0 1 1342.31 1285.12 48.82 o -5 0 1 1057.84 735.09 24.19 o -3 0 1 9683.01 10892.48 170.83 o 1 0 1 2324.19 2337.74 43.45 o 3 0 1 16381.14 16263.50 282.48 o 5 0 1 1504.44 1190.83 27.06 o 7 0 1 976.41 841.84 24.29 o 9 0 1 3597.15 3500.91 78.99 o 11 0 1 2861.65 2673.39 77.16 o 13 0 1 2.52 20.13 15.41 o 15 0 1 55.84 89.38 27.37 o -16 1 1 99.95 107.54 19.11 o -15 1 1 230.92 253.66 21.77 o -14 1 1 24.42 21.16 11.89 o -13 1 1 1186.66 1216.85 33.00 o -12 1 1 728.53 751.71 27.69 o -11 1 1 1205.12 1183.99 28.99 o -10 1 1 346.22 304.61 15.66 o -9 1 1 10.54 17.58 5.97 o -8 1 1 1966.61 2010.34 31.37 o -7 1 1 575.16 534.79 13.10 o -6 1 1 0.57 -0.57 3.31 o -5 1 1 40.12 47.75 4.37 o -4 1 1 117.66 181.36 6.66 o -3 1 1 3485.09 4732.08 57.60 o -2 1 1 532.87 523.51 8.21 o -1 1 1 29493.98 33747.43 434.08 o 0 1 1 2117.95 2176.53 26.23 o 1 1 1 13000.63 13949.86 151.65 o 2 1 1 2387.94 2181.34 25.32 o 3 1 1 867.25 991.08 13.79 o 4 1 1 263.65 247.89 7.21 o 5 1 1 8497.02 9205.04 105.61 o 6 1 1 653.84 605.80 13.58 o 7 1 1 697.79 636.42 15.58 o 8 1 1 141.60 114.22 8.62 o 9 1 1 1758.04 1557.21 31.43 o 10 1 1 0.40 -3.67 7.01 o 11 1 1 402.47 416.69 20.15 o 12 1 1 211.55 220.38 16.53 o 13 1 1 521.71 594.02 36.76 o 14 1 1 46.85 43.92 14.97 o 15 1 1 1445.59 1732.48 67.70 o -16 2 1 4.47 10.38 16.45 o -15 2 1 0.44 -13.77 14.07 o -14 2 1 3.54 -1.55 12.61 o -13 2 1 5.87 19.79 12.13 o -12 2 1 909.13 954.98 29.61 o -11 2 1 1912.63 1855.59 40.61 o -10 2 1 2022.99 2029.70 36.32 o -9 2 1 574.47 665.78 21.83 o -8 2 1 642.56 669.13 17.16 o -7 2 1 291.90 355.21 15.24 o -6 2 1 480.50 465.19 11.12 o -5 2 1 439.71 612.14 12.28 o -4 2 1 66.78 48.17 3.94 o -3 2 1 1130.28 979.55 13.46 o -2 2 1 38.03 61.21 3.35 o -1 2 1 1036.31 1087.90 13.89 o 0 2 1 1277.74 1356.29 14.51 o 1 2 1 133.79 169.46 5.66 o 2 2 1 1678.05 1871.19 24.05 o 3 2 1 1688.75 1988.31 24.01 o 4 2 1 467.14 428.14 11.24 o 5 2 1 1732.93 1619.99 22.82 o 6 2 1 1938.27 1807.25 27.06 o 7 2 1 7999.43 7706.83 92.26 o 8 2 1 1007.46 859.08 19.78 o 9 2 1 755.32 749.04 22.45 o 10 2 1 224.71 220.32 14.15 o 11 2 1 91.71 103.40 12.04 o 12 2 1 35.02 50.16 12.38 o 13 2 1 399.65 358.93 24.75 o 14 2 1 15.45 50.35 16.42 o 15 2 1 96.26 76.22 20.84 o -16 3 1 106.36 166.88 21.92 o -15 3 1 174.05 184.62 21.36 o -14 3 1 345.12 418.39 27.13 o -13 3 1 105.97 112.66 16.02 o -12 3 1 25.10 32.85 11.58 o -11 3 1 842.01 782.76 28.31 o -10 3 1 91.02 81.08 9.79 o -9 3 1 544.20 534.45 30.06 o -8 3 1 125.92 107.47 8.77 o -7 3 1 4968.97 4916.49 62.09 o -6 3 1 1979.21 1931.74 28.37 o -5 3 1 5998.73 6060.43 68.47 o -4 3 1 7415.16 7156.57 75.29 o -3 3 1 6424.89 7198.64 74.88 o -2 3 1 9857.99 9904.92 93.03 o -1 3 1 3338.36 4102.88 39.01 o 0 3 1 1200.26 1228.59 13.80 o 1 3 1 9861.22 12240.73 114.13 o 2 3 1 234.42 201.28 7.32 o 3 3 1 584.07 679.40 11.32 o 4 3 1 4464.49 5143.13 56.03 o 5 3 1 1.53 18.82 3.22 o 6 3 1 747.77 732.99 18.41 o 7 3 1 130.82 138.63 11.86 o 8 3 1 5.82 17.77 6.42 o 9 3 1 0.57 -5.04 6.17 o 10 3 1 284.56 295.77 17.34 o 11 3 1 323.29 332.39 20.91 o 12 3 1 312.26 336.66 22.50 o 13 3 1 212.68 225.17 20.73 o 14 3 1 895.32 980.61 46.26 o 15 3 1 1.98 16.02 16.53 o -15 4 1 195.17 285.76 25.13 o -14 4 1 135.26 153.34 18.98 o -13 4 1 138.57 147.39 17.25 o -12 4 1 95.11 89.54 13.95 o -11 4 1 425.95 379.54 20.04 o -10 4 1 101.98 127.67 11.78 o -9 4 1 397.02 310.27 16.76 o -8 4 1 4848.64 4876.99 71.07 o -7 4 1 26.50 45.38 5.35 o -6 4 1 2903.80 2764.26 36.07 o -5 4 1 1448.60 1899.16 26.20 o -4 4 1 1056.33 1163.38 20.65 o -3 4 1 3177.89 3405.40 36.88 o -2 4 1 360.01 488.83 8.28 o -1 4 1 37.29 56.83 3.23 o 0 4 1 414.34 447.62 9.67 o 1 4 1 2069.08 2427.52 24.17 o 2 4 1 114.10 138.58 4.04 o 3 4 1 162.38 204.35 7.82 o 4 4 1 5149.48 5281.95 55.23 o 5 4 1 1130.65 1117.49 16.87 o 6 4 1 1237.83 1189.02 19.29 o 7 4 1 1054.13 1056.32 20.66 o 8 4 1 3344.59 3052.30 49.68 o 9 4 1 11.97 9.14 7.13 o 10 4 1 5415.39 5324.35 92.16 o 11 4 1 3.86 5.77 9.56 o 12 4 1 30.10 27.08 12.13 o 13 4 1 332.19 343.86 23.92 o 14 4 1 315.10 332.72 25.65 o -15 5 1 78.97 98.70 19.39 o -14 5 1 1418.17 1423.82 45.23 o -13 5 1 185.86 146.54 17.41 o -12 5 1 485.10 447.32 25.05 o -11 5 1 56.75 46.77 10.56 o -10 5 1 6.71 3.39 7.41 o -9 5 1 1748.42 1549.78 33.44 o -8 5 1 338.56 382.20 19.10 o -7 5 1 693.56 677.53 25.47 o -6 5 1 1072.41 1013.17 20.47 o -5 5 1 2352.10 2396.97 39.22 o -4 5 1 1492.14 1178.20 16.64 o -3 5 1 4111.84 4226.54 43.50 o -2 5 1 11862.84 11723.36 101.00 o -1 5 1 475.78 432.32 9.55 o 0 5 1 5860.53 6368.52 60.35 o 1 5 1 122.45 122.23 5.51 o 2 5 1 753.36 872.82 10.13 o 3 5 1 758.60 727.19 11.10 o 4 5 1 868.15 935.81 14.12 o 5 5 1 2010.78 1983.43 26.65 o 6 5 1 23.21 26.30 4.16 o 7 5 1 149.88 146.46 11.09 o 8 5 1 462.44 446.17 19.06 o 9 5 1 155.97 158.65 12.06 o 10 5 1 1275.84 1208.33 30.65 o 11 5 1 589.29 519.94 25.12 o 12 5 1 739.12 698.88 51.36 o 13 5 1 74.60 116.07 19.23 o 14 5 1 749.03 800.11 53.29 o -15 6 1 11.32 16.20 28.31 o -14 6 1 2.66 19.69 15.61 o -13 6 1 271.92 324.32 37.02 o -12 6 1 916.97 891.00 36.58 o -11 6 1 411.92 463.13 22.37 o -10 6 1 193.37 176.16 13.69 o -9 6 1 669.15 578.89 28.00 o -8 6 1 6.54 13.72 6.46 o -7 6 1 408.89 385.10 13.82 o -6 6 1 324.53 330.22 11.55 o -5 6 1 1212.99 1137.34 18.15 o -4 6 1 3639.99 3694.45 43.59 o -3 6 1 426.84 483.10 8.83 o -2 6 1 3.21 10.10 2.74 o -1 6 1 5938.12 6295.09 60.75 o 0 6 1 657.07 706.68 10.85 o 1 6 1 64.49 110.35 5.55 o 2 6 1 757.98 783.17 10.78 o 3 6 1 3170.08 3367.87 36.43 o 4 6 1 423.25 351.12 12.02 o 5 6 1 0.80 2.27 2.63 o 6 6 1 571.60 509.36 19.61 o 7 6 1 1964.81 1896.56 36.94 o 8 6 1 603.37 519.07 19.90 o 9 6 1 24.96 22.95 8.56 o 10 6 1 1446.50 1449.57 50.58 o 11 6 1 13.53 29.39 12.06 o 12 6 1 1147.25 1179.78 46.52 o 13 6 1 409.30 412.71 28.86 o 14 6 1 430.64 404.22 32.39 o -14 7 1 463.62 448.35 31.53 o -13 7 1 10.94 27.65 15.70 o -12 7 1 6.11 0.04 11.66 o -11 7 1 204.89 212.64 17.86 o -10 7 1 191.71 166.58 15.10 o -9 7 1 198.28 151.24 12.24 o -8 7 1 299.42 342.30 16.21 o -7 7 1 0.31 5.59 4.81 o -6 7 1 4597.38 4602.89 56.90 o -5 7 1 1379.25 1260.85 29.11 o -4 7 1 34.58 33.02 4.75 o -3 7 1 905.79 869.56 14.12 o -2 7 1 812.92 895.27 14.61 o -1 7 1 687.01 695.67 15.20 o 0 7 1 724.44 561.05 11.35 o 1 7 1 2268.46 2212.03 26.55 o 2 7 1 4031.02 4012.68 45.21 o 3 7 1 189.08 197.11 7.74 o 4 7 1 225.91 242.52 7.21 o 5 7 1 10.92 14.75 3.81 o 6 7 1 0.90 8.81 4.17 o 7 7 1 41.92 41.76 5.75 o 8 7 1 515.40 417.00 17.56 o 9 7 1 3.47 4.10 8.20 o 10 7 1 358.52 396.83 25.64 o 11 7 1 376.46 375.33 33.36 o 12 7 1 1115.01 1142.49 79.31 o 13 7 1 717.53 765.17 64.57 o -13 8 1 22.44 13.30 16.26 o -12 8 1 21.83 29.49 16.72 o -11 8 1 6.47 7.42 11.22 o -10 8 1 161.28 157.03 14.94 o 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