#------------------------------------------------------------------------------ #$Date: 2023-07-05 05:16:25 +0300 (Wed, 05 Jul 2023) $ #$Revision: 284814 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022811.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_2022811 _cell_angle_alpha 90.000 _cell_angle_beta 105.950 _cell_angle_gamma 90.000 _cell_length_a 10.5264 _cell_length_b 6.7261 _cell_length_c 10.8124 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.6165 _cod_data_source_file yz2034IIIsup4.hkl _cod_data_source_block III _shelx_title ' rev-III in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 161.11 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 4 0 0 661.00 636.08 5.20 o 6 0 0 1058.75 1099.64 9.72 o 8 0 0 2402.70 2395.00 19.62 o 10 0 0 5806.04 5811.05 44.41 o 12 0 0 981.41 996.19 13.14 o 14 0 0 95.49 87.46 5.16 o 16 0 0 71.29 62.52 5.24 o 3 1 0 5364.08 5364.89 28.65 o 5 1 0 1700.68 1641.56 8.44 o 7 1 0 6032.37 6116.09 30.10 o 9 1 0 2521.11 2535.70 13.99 o 11 1 0 2192.41 2238.18 14.95 o 13 1 0 901.41 891.36 11.18 o 15 1 0 139.37 135.85 5.20 o 2 2 0 7698.83 7634.86 32.41 o 4 2 0 712.19 707.88 3.74 o 6 2 0 968.52 1001.45 5.49 o 8 2 0 2179.42 2152.79 10.85 o 10 2 0 5158.17 5132.08 30.18 o 12 2 0 895.16 903.98 8.71 o 14 2 0 91.30 98.12 4.55 o 16 2 0 68.33 65.23 4.46 o 1 3 0 4819.95 4593.19 18.16 o 3 3 0 4276.34 4250.77 18.97 o 5 3 0 1245.90 1247.38 6.38 o 7 3 0 4171.38 4212.12 21.02 o 9 3 0 2046.36 2028.40 12.68 o 11 3 0 1728.80 1719.73 12.40 o 13 3 0 730.91 729.25 8.81 o 15 3 0 122.82 115.13 4.44 o 0 4 0 23312.14 23703.49 134.08 o 2 4 0 4487.39 4509.31 19.32 o 4 4 0 688.97 692.64 4.01 o 6 4 0 730.68 734.02 4.95 o 8 4 0 1544.46 1527.85 9.70 o 10 4 0 3618.05 3669.77 23.04 o 12 4 0 666.25 655.27 8.49 o 14 4 0 82.16 84.27 3.41 o 1 5 0 3050.78 2950.96 12.18 o 3 5 0 2317.42 2266.00 10.92 o 5 5 0 659.95 685.31 4.41 o 7 5 0 2515.58 2502.36 13.66 o 9 5 0 1354.33 1348.77 9.13 o 11 5 0 1129.16 1137.34 9.13 o 13 5 0 502.41 497.94 6.70 o 0 6 0 9799.57 10004.62 61.94 o 2 6 0 2275.96 2281.45 12.08 o 4 6 0 471.11 474.27 4.89 o 6 6 0 439.58 439.46 3.68 o 8 6 0 871.78 869.24 6.83 o 10 6 0 2084.49 2108.93 13.56 o 12 6 0 411.48 423.58 5.52 o 1 7 0 1543.67 1529.32 9.03 o 3 7 0 1065.22 1057.85 7.12 o 5 7 0 315.87 327.89 3.36 o 7 7 0 1319.02 1316.23 9.18 o 9 7 0 758.53 756.35 7.16 o 11 7 0 624.81 632.11 7.75 o 0 8 0 4115.60 4174.45 30.34 o 2 8 0 1034.50 1034.01 7.09 o 4 8 0 258.86 266.08 4.12 o 6 8 0 229.56 235.63 3.34 o 8 8 0 433.51 443.64 5.34 o 10 8 0 1041.82 1060.82 11.33 o 1 9 0 673.36 679.00 5.69 o 3 9 0 486.40 485.35 4.96 o 5 9 0 156.29 153.50 3.27 o 7 9 0 611.45 619.22 7.77 o 9 9 0 370.87 382.44 5.94 o 0 10 0 1585.82 1599.81 14.86 o 2 10 0 432.68 434.52 4.93 o 4 10 0 134.55 131.26 3.26 o 6 10 0 114.80 114.62 3.58 o -16 0 1 566.94 574.33 12.80 o -14 0 1 1146.58 1135.06 20.63 o -12 0 1 2219.49 2207.81 24.85 o -10 0 1 1485.81 1465.24 13.81 o -8 0 1 57.66 63.45 3.08 o -6 0 1 2853.34 2859.26 22.05 o -4 0 1 12556.71 12313.73 81.68 o 2 0 1 358.99 358.49 11.91 o 4 0 1 10450.16 10622.27 107.22 o 6 0 1 7291.05 7121.91 51.82 o 8 0 1 9596.02 9596.26 69.85 o 10 0 1 986.94 979.69 10.27 o 12 0 1 46.85 47.85 3.90 o 14 0 1 598.56 601.20 18.28 o 16 0 1 359.58 373.36 10.46 o -15 1 1 217.56 213.15 5.29 o -13 1 1 1447.86 1444.90 13.34 o -11 1 1 2410.24 2452.88 16.11 o -9 1 1 4897.13 4873.56 24.90 o -7 1 1 682.28 679.59 4.45 o -5 1 1 2769.62 2835.95 14.26 o -3 1 1 25955.25 25703.46 139.97 o 1 1 1 19410.47 18850.86 118.36 o 3 1 1 727.35 684.64 3.66 o 5 1 1 1152.16 1079.57 6.34 o 7 1 1 4957.93 5056.01 25.19 o 9 1 1 2342.59 2399.05 14.84 o 11 1 1 1039.84 1060.20 9.28 o 13 1 1 232.34 237.25 5.22 o 15 1 1 581.84 601.72 9.16 o -16 2 1 518.04 511.07 12.82 o -14 2 1 1030.85 1031.61 12.41 o -12 2 1 2009.40 1987.83 16.06 o -10 2 1 1315.98 1330.87 9.12 o -8 2 1 80.42 82.04 2.09 o -6 2 1 2669.90 2704.58 12.77 o -4 2 1 9779.69 9680.06 52.43 o -2 2 1 20403.42 20321.74 83.86 o 0 2 1 1696.53 1625.91 7.33 o 2 2 1 324.68 301.31 2.23 o 4 2 1 6991.09 7181.28 35.58 o 6 2 1 6261.66 6107.71 26.44 o 8 2 1 8221.55 8184.19 43.10 o 10 2 1 894.13 884.36 8.06 o 12 2 1 48.34 44.10 2.28 o 14 2 1 542.58 539.89 8.51 o -15 3 1 188.51 174.08 5.79 o -13 3 1 1188.08 1163.86 11.06 o -11 3 1 1927.73 1882.82 14.41 o -9 3 1 3603.02 3593.61 19.31 o -7 3 1 535.14 531.50 3.65 o -5 3 1 2061.10 2040.95 9.32 o -3 3 1 12564.98 12536.46 50.92 o -1 3 1 7352.27 7287.22 27.65 o 1 3 1 9835.63 10098.41 69.96 o 3 3 1 767.56 770.10 4.55 o 5 3 1 1294.12 1249.16 7.03 o 7 3 1 4005.40 4043.36 20.27 o 9 3 1 1808.37 1804.78 11.61 o 11 3 1 827.30 840.70 7.53 o 13 3 1 199.32 201.16 4.54 o 15 3 1 485.83 490.53 11.35 o -14 4 1 761.65 764.59 9.02 o -12 4 1 1492.57 1466.36 11.61 o -10 4 1 961.75 971.14 7.62 o -8 4 1 77.58 75.76 1.91 o -6 4 1 1822.95 1836.10 10.56 o -4 4 1 5559.16 5575.19 22.26 o -2 4 1 10484.43 10648.00 38.04 o 0 4 1 1654.82 1552.36 7.06 o 2 4 1 353.01 345.02 2.48 o 4 4 1 3542.97 3501.95 16.81 o 6 4 1 4030.84 3991.14 20.11 o 8 4 1 5547.48 5515.79 27.58 o 10 4 1 674.07 671.52 6.11 o 12 4 1 45.88 48.89 2.32 o 14 4 1 406.60 404.94 7.40 o -13 5 1 810.23 825.22 7.90 o -11 5 1 1260.44 1257.49 10.30 o -9 5 1 2185.73 2186.46 13.30 o -7 5 1 370.09 376.90 3.48 o -5 5 1 1338.68 1322.96 7.43 o -3 5 1 6351.05 6326.92 27.04 o -1 5 1 3983.16 3929.94 15.67 o 1 5 1 4184.40 4317.54 18.25 o 3 5 1 535.24 552.05 3.54 o 5 5 1 918.87 915.69 6.51 o 7 5 1 2501.74 2483.71 13.20 o 9 5 1 1119.75 1141.74 8.62 o 11 5 1 571.43 577.65 5.95 o 13 5 1 148.86 150.24 3.92 o -12 6 1 927.00 929.98 9.01 o -10 6 1 591.36 595.96 6.43 o -8 6 1 49.18 50.86 1.75 o -6 6 1 930.15 931.14 6.05 o -4 6 1 2736.63 2759.85 14.51 o -2 6 1 5014.06 5049.74 23.78 o 0 6 1 1130.23 1101.53 6.39 o 2 6 1 270.84 264.55 3.02 o 4 6 1 1804.97 1787.85 9.65 o 6 6 1 2149.10 2166.41 12.20 o 8 6 1 3158.74 3175.55 18.42 o 10 6 1 433.15 439.08 5.25 o 12 6 1 38.47 38.87 2.25 o -11 7 1 693.88 693.25 7.75 o -9 7 1 1165.90 1165.16 8.81 o -7 7 1 225.99 229.83 3.50 o -5 7 1 735.21 740.39 5.58 o -3 7 1 3067.17 3083.36 16.26 o -1 7 1 1802.86 1791.69 10.27 o 1 7 1 1769.72 1802.35 9.79 o 3 7 1 279.98 289.90 2.96 o 5 7 1 510.95 512.61 4.57 o 7 7 1 1278.63 1259.96 9.57 o 9 7 1 585.44 600.91 6.21 o 11 7 1 350.35 347.87 6.03 o -10 8 1 309.00 310.52 4.75 o -8 8 1 35.98 40.31 2.24 o -6 8 1 448.56 442.95 4.35 o -4 8 1 1212.62 1222.68 8.15 o -2 8 1 2246.95 2250.72 12.82 o 0 8 1 583.22 587.84 4.91 o 2 8 1 143.53 143.28 2.35 o 4 8 1 821.25 824.19 6.80 o 6 8 1 1020.18 1018.55 8.46 o 8 8 1 1541.41 1545.27 15.70 o 10 8 1 244.64 247.09 6.53 o -9 9 1 556.76 570.46 7.23 o -7 9 1 128.11 126.28 4.06 o -5 9 1 355.41 369.73 4.50 o -3 9 1 1272.34 1294.44 8.79 o -1 9 1 758.17 743.76 6.05 o 1 9 1 762.51 774.47 6.09 o 3 9 1 143.83 142.54 2.99 o 5 9 1 267.58 274.67 4.59 o 7 9 1 572.06 562.43 6.94 o -6 10 1 219.03 225.32 4.36 o -4 10 1 495.44 497.76 5.39 o -2 10 1 923.13 922.92 7.28 o 0 10 1 265.78 280.10 4.01 o 2 10 1 72.64 71.62 2.68 o 4 10 1 352.52 363.69 5.54 o 6 10 1 436.40 430.27 6.22 o -16 0 2 545.01 533.90 16.20 o -14 0 2 1147.35 1143.17 15.28 o -12 0 2 1699.35 1738.56 16.61 o -10 0 2 565.64 580.64 7.26 o -8 0 2 4517.48 4514.26 30.79 o -6 0 2 8063.13 8024.93 51.89 o -4 0 2 3864.10 3725.06 29.59 o -2 0 2 6646.36 6672.90 41.40 o 2 0 2 5867.18 6006.88 46.47 o 4 0 2 9926.15 9970.78 121.31 o 6 0 2 6178.63 6332.03 41.46 o 8 0 2 1440.13 1489.84 13.28 o 10 0 2 439.14 448.85 9.93 o 12 0 2 1369.62 1415.00 20.44 o 14 0 2 858.90 868.17 15.83 o -15 1 2 1217.70 1206.31 14.04 o -13 1 2 1705.20 1692.68 13.69 o -11 1 2 478.56 492.35 8.29 o -9 1 2 128.90 132.61 2.13 o -7 1 2 2882.06 2854.08 13.57 o -5 1 2 19562.20 19543.85 103.15 o -3 1 2 15332.97 15106.48 71.25 o -1 1 2 10226.26 9933.89 48.38 o 1 1 2 1171.87 1111.18 6.71 o 3 1 2 3432.79 3311.13 23.96 o 5 1 2 16754.69 16844.80 101.05 o 7 1 2 2919.70 2937.17 16.30 o 9 1 2 668.12 647.92 6.26 o 11 1 2 314.87 335.10 18.74 o 13 1 2 360.25 360.44 6.49 o 15 1 2 786.65 795.20 12.77 o -16 2 2 498.77 488.66 9.35 o -14 2 2 1038.47 1030.31 11.16 o -12 2 2 1502.07 1518.37 11.49 o -10 2 2 492.51 500.85 4.65 o -8 2 2 3843.89 3813.25 17.93 o -6 2 2 6746.34 6761.62 27.93 o -4 2 2 4417.12 4278.34 18.08 o -2 2 2 5139.87 5080.42 22.17 o 0 2 2 314.88 285.82 3.32 o 2 2 2 5417.74 5575.17 32.14 o 4 2 2 8042.43 8078.59 40.68 o 6 2 2 5051.01 5052.14 24.44 o 8 2 2 1235.47 1281.56 9.31 o 10 2 2 388.31 384.16 4.85 o 12 2 2 1225.32 1254.55 15.88 o 14 2 2 785.71 783.74 11.55 o -15 3 2 1011.28 998.64 15.96 o -13 3 2 1369.20 1380.04 13.25 o -11 3 2 425.05 411.60 4.90 o -9 3 2 136.08 146.71 2.39 o -7 3 2 2098.91 2067.07 11.38 o -5 3 2 12551.34 12786.37 53.15 o -3 3 2 8519.58 8450.74 32.23 o -1 3 2 4829.73 5021.58 22.53 o 1 3 2 680.57 665.54 3.27 o 3 3 2 3295.86 3229.10 15.05 o 5 3 2 11195.44 11274.75 52.98 o 7 3 2 2340.07 2323.01 11.95 o 9 3 2 591.41 584.36 6.99 o 11 3 2 262.29 261.47 4.03 o 13 3 2 306.21 296.03 6.12 o 15 3 2 645.64 646.28 18.00 o -14 4 2 780.92 787.17 9.58 o -12 4 2 1072.81 1080.45 9.36 o -10 4 2 349.57 344.44 4.07 o -8 4 2 2527.92 2553.29 14.34 o -6 4 2 4503.57 4536.80 19.66 o -4 4 2 3516.36 3424.50 19.90 o -2 4 2 2975.10 2884.87 11.67 o 0 4 2 479.51 458.89 2.93 o 2 4 2 3442.32 3499.27 15.30 o 4 4 2 5125.87 5091.57 24.79 o 6 4 2 3273.56 3256.66 15.92 o 8 4 2 868.82 901.09 6.46 o 10 4 2 270.53 270.86 4.60 o 12 4 2 906.73 929.60 9.44 o 14 4 2 601.87 610.94 12.39 o -13 5 2 905.25 909.09 8.81 o -11 5 2 304.73 303.17 3.95 o -9 5 2 117.18 120.28 2.49 o -7 5 2 1265.19 1247.82 7.76 o -5 5 2 6553.64 6623.78 31.77 o -3 5 2 4449.58 4439.09 17.24 o -1 5 2 2435.11 2499.70 11.10 o 1 5 2 594.58 585.35 3.89 o 3 5 2 1988.90 1972.10 10.24 o 5 5 2 6112.59 6207.49 30.91 o 7 5 2 1450.59 1453.07 8.89 o 9 5 2 413.70 400.76 4.84 o 11 5 2 189.88 193.40 3.75 o 13 5 2 222.39 218.42 4.95 o -14 6 2 496.48 506.48 7.19 o -12 6 2 651.73 654.84 6.87 o -10 6 2 220.90 220.53 3.44 o -8 6 2 1412.80 1417.91 9.05 o -6 6 2 2546.10 2529.58 13.84 o -4 6 2 1912.88 1905.63 10.65 o -2 6 2 1447.21 1448.10 8.08 o 0 6 2 265.85 263.00 2.35 o 2 6 2 1657.47 1644.72 8.69 o 4 6 2 2834.17 2794.86 14.69 o 6 6 2 1893.12 1890.77 12.15 o 8 6 2 533.82 535.13 5.13 o 10 6 2 161.80 160.20 3.26 o 12 6 2 574.77 599.02 7.50 o -11 7 2 198.00 201.87 5.13 o -9 7 2 83.84 84.64 2.49 o -7 7 2 650.07 657.17 5.47 o -5 7 2 3094.92 3131.92 16.76 o -3 7 2 2159.18 2168.72 12.10 o -1 7 2 1201.86 1222.21 7.29 o 1 7 2 390.15 394.78 3.58 o 3 7 2 962.16 955.96 6.66 o 5 7 2 2900.37 2933.79 18.03 o 7 7 2 754.66 758.49 6.76 o 9 7 2 258.07 263.78 4.98 o 11 7 2 124.12 121.67 4.02 o -10 8 2 129.90 128.09 3.32 o -8 8 2 712.55 716.29 5.91 o -6 8 2 1210.10 1200.07 8.29 o -4 8 2 934.15 938.62 6.83 o -2 8 2 632.63 649.23 5.28 o 0 8 2 115.89 114.47 2.17 o 2 8 2 765.79 750.03 5.93 o 4 8 2 1331.74 1304.18 10.16 o 6 8 2 950.25 955.24 12.44 o 8 8 2 285.65 292.08 4.88 o 10 8 2 90.98 83.88 3.56 o -9 9 2 56.76 57.32 2.88 o -7 9 2 297.19 301.34 4.16 o -5 9 2 1320.98 1321.23 9.09 o -3 9 2 926.02 923.29 7.01 o -1 9 2 552.54 554.27 5.40 o 1 9 2 204.78 207.60 3.15 o 3 9 2 430.34 425.70 5.58 o 5 9 2 1214.43 1215.47 17.05 o 7 9 2 356.62 362.03 5.54 o -6 10 2 509.02 505.84 5.59 o -4 10 2 419.29 425.81 4.74 o -2 10 2 268.62 279.46 4.00 o 0 10 2 57.73 59.31 2.46 o 2 10 2 352.92 345.56 5.33 o 4 10 2 554.41 547.30 6.89 o -16 0 3 689.35 679.44 14.06 o -14 0 3 660.01 664.78 14.65 o -12 0 3 576.31 555.67 11.63 o -10 0 3 2174.77 2165.93 16.86 o -8 0 3 4860.31 4892.20 30.22 o -6 0 3 8457.49 8346.20 49.21 o -4 0 3 10990.23 10918.46 73.42 o -2 0 3 1772.49 1745.13 12.34 o 0 0 3 4668.10 4770.77 35.99 o 2 0 3 13134.46 13442.40 82.35 o 4 0 3 3598.86 3469.05 21.75 o 6 0 3 1997.25 2068.97 16.68 o 8 0 3 463.92 497.45 6.11 o 10 0 3 877.38 921.39 14.38 o 12 0 3 1639.35 1617.22 22.80 o 14 0 3 688.41 689.61 13.89 o -15 1 3 815.47 807.33 10.85 o -13 1 3 114.62 110.96 2.84 o -11 1 3 623.47 643.73 5.41 o -9 1 3 3208.52 3243.88 16.42 o -7 1 3 8023.78 8116.89 37.42 o -5 1 3 5221.60 5196.37 22.35 o -3 1 3 48.88 41.18 0.86 o -1 1 3 1085.41 1093.42 6.05 o 1 1 3 17777.11 17897.25 91.00 o 3 1 3 19387.25 19864.11 122.91 o 5 1 3 3504.60 3483.25 16.25 o 7 1 3 994.86 951.35 6.75 o 9 1 3 924.28 942.20 8.13 o 11 1 3 1251.10 1238.35 11.50 o 13 1 3 1443.21 1472.79 15.50 o 15 1 3 192.49 185.98 6.18 o -16 2 3 624.00 615.35 9.71 o -14 2 3 607.47 605.12 9.38 o -12 2 3 509.94 512.22 5.64 o -10 2 3 1900.38 1883.28 10.65 o -8 2 3 4260.60 4280.28 19.40 o -6 2 3 6871.45 6742.54 29.12 o -4 2 3 8269.86 8385.69 42.03 o -2 2 3 1491.28 1487.71 7.38 o 0 2 3 5016.72 5074.77 24.16 o 2 2 3 9990.42 10001.80 49.56 o 4 2 3 3526.08 3445.06 20.26 o 6 2 3 1782.74 1817.18 10.60 o 8 2 3 385.32 407.09 5.62 o 10 2 3 799.89 821.76 7.31 o 12 2 3 1471.29 1468.27 13.48 o 14 2 3 624.02 616.72 14.62 o -15 3 3 677.52 678.03 10.05 o -13 3 3 106.40 109.43 3.22 o -11 3 3 506.06 512.45 5.66 o -9 3 3 2479.67 2524.13 13.47 o -7 3 3 6240.14 6297.15 27.60 o -5 3 3 3895.98 3901.51 16.91 o -3 3 3 203.20 209.29 1.89 o -1 3 3 1176.06 1130.90 6.03 o 1 3 3 9022.07 8784.40 50.04 o 3 3 3 11602.14 11746.78 53.51 o 5 3 3 2814.20 2836.99 14.65 o 7 3 3 820.31 772.05 5.38 o 9 3 3 724.83 740.24 6.33 o 11 3 3 1014.64 1017.86 8.87 o 13 3 3 1185.69 1182.88 11.97 o -14 4 3 468.36 470.05 6.57 o -12 4 3 378.85 381.58 5.49 o -10 4 3 1348.37 1335.80 9.59 o -8 4 3 2984.39 2989.30 14.92 o -6 4 3 4388.65 4289.52 19.20 o -4 4 3 4417.25 4548.80 18.10 o -2 4 3 1002.14 1023.70 5.36 o 0 4 3 3605.19 3640.13 15.25 o 2 4 3 5958.89 5910.77 27.11 o 4 4 3 2602.53 2534.91 13.23 o 6 4 3 1166.11 1191.75 7.45 o 8 4 3 263.05 279.72 3.08 o 10 4 3 620.49 618.95 6.52 o 12 4 3 1085.73 1086.62 11.28 o 14 4 3 468.49 471.21 9.10 o -15 5 3 473.64 484.97 7.71 o -13 5 3 91.88 92.61 3.24 o -11 5 3 334.25 334.21 4.12 o -9 5 3 1509.03 1518.36 9.44 o -7 5 3 3640.98 3668.89 18.84 o -5 5 3 2480.76 2456.50 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