#------------------------------------------------------------------------------ #$Date: 2021-06-08 08:11:41 +0300 (Tue, 08 Jun 2021) $ #$Revision: 266253 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022390.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_2022390 _cell_angle_alpha 90.000 _cell_angle_beta 100.981 _cell_angle_gamma 90.000 _cell_length_a 12.2306 _cell_length_b 13.2638 _cell_length_c 14.0560 _exptl_crystal_F_000 1064.00 _reflns_d_resolution_high 0.8300 _cod_data_source_file wp3016compound2sup3.hkl _cod_data_source_block compound2 _shelx_title ' to071 in P21/c (14) sir97' _shelx_refln_list_code 4 _shelx_f_calc_maximum 384.02 _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 3 0 0 1790.54 1866.90 104.96 o 4 0 0 1754.32 1586.54 110.90 o 5 0 0 704.01 603.37 77.14 o 6 0 0 7685.40 7818.50 306.19 o 7 0 0 202.34 227.10 60.29 o 8 0 0 8675.04 8478.70 366.63 o 9 0 0 30.78 83.56 52.21 o 10 0 0 1189.44 1195.30 159.60 o 11 0 0 18.93 72.75 70.27 o 12 0 0 378.57 365.18 107.73 o 13 0 0 224.41 69.89 67.21 o 14 0 0 950.53 991.48 169.13 o 3 1 0 4008.13 4027.89 77.67 o 4 1 0 79.39 98.07 29.38 o 5 1 0 980.77 1104.52 72.34 o 6 1 0 4877.21 4927.65 168.62 o 7 1 0 168.29 177.16 41.96 o 8 1 0 26.49 28.10 32.09 o 9 1 0 2840.16 2919.14 158.94 o 10 1 0 463.89 411.21 71.06 o 11 1 0 26.12 22.01 38.12 o 12 1 0 365.94 375.32 75.17 o 13 1 0 851.27 857.14 150.49 o 14 1 0 326.55 346.23 85.21 o 2 2 0 790.87 913.97 33.60 o 3 2 0 57.72 42.40 16.47 o 4 2 0 1978.25 2125.83 90.84 o 5 2 0 2.60 13.67 26.22 o 6 2 0 2087.02 2141.47 109.88 o 7 2 0 92.27 96.98 34.32 o 8 2 0 1194.64 1132.82 95.66 o 9 2 0 370.19 397.87 64.21 o 10 2 0 2081.68 1917.75 138.04 o 11 2 0 4.38 -9.26 37.23 o 12 2 0 285.43 285.49 65.87 o 13 2 0 171.32 244.49 123.73 o 14 2 0 0.31 37.62 41.72 o 1 3 0 5624.83 5685.68 70.41 o 2 3 0 12.09 15.68 5.90 o 3 3 0 1678.90 1672.16 50.75 o 4 3 0 3732.54 3615.30 101.80 o 5 3 0 11.43 30.45 26.27 o 6 3 0 4163.79 4247.15 158.47 o 7 3 0 8753.09 8825.84 251.41 o 8 3 0 112.28 189.33 52.17 o 9 3 0 9620.77 9635.19 347.83 o 10 3 0 2774.59 2994.76 233.76 o 11 3 0 717.04 686.17 89.18 o 12 3 0 1386.96 1524.11 138.49 o 13 3 0 220.06 215.03 58.97 o 14 3 0 100.02 177.43 95.36 o 0 4 0 147468.66 154506.66 2340.00 o 1 4 0 25211.67 26786.53 322.62 o 2 4 0 7916.86 8003.90 101.70 o 3 4 0 7585.47 7425.63 104.83 o 4 4 0 121.84 125.27 16.77 o 5 4 0 778.48 825.81 51.84 o 6 4 0 1571.62 1563.50 142.63 o 7 4 0 2.85 -7.72 44.75 o 8 4 0 3528.51 3456.72 165.80 o 9 4 0 554.98 696.85 80.19 o 10 4 0 606.54 626.23 109.27 o 11 4 0 67.05 94.95 37.65 o 12 4 0 717.32 690.61 144.31 o 13 4 0 238.99 201.84 81.95 o 14 4 0 20.28 55.04 61.03 o 1 5 0 10935.14 11069.08 301.87 o 2 5 0 61.77 56.48 12.90 o 3 5 0 250.63 255.64 15.29 o 4 5 0 27.15 11.97 26.76 o 5 5 0 991.58 876.62 50.93 o 6 5 0 121.77 104.44 61.09 o 7 5 0 5876.49 5516.05 619.47 o 8 5 0 593.98 529.39 97.63 o 9 5 0 167.95 130.54 67.22 o 10 5 0 62.10 50.29 54.00 o 11 5 0 29.06 149.82 71.08 o 12 5 0 112.03 155.47 66.81 o 13 5 0 24.27 100.33 58.22 o 0 6 0 1971.56 2102.81 160.72 o 1 6 0 7970.14 8226.87 169.91 o 2 6 0 6486.11 6633.77 171.83 o 3 6 0 3908.19 3564.14 139.50 o 4 6 0 83.86 66.42 25.92 o 5 6 0 186.44 151.10 21.24 o 6 6 0 2292.37 2004.10 181.68 o 7 6 0 7.95 -3.49 10.53 o 8 6 0 1526.30 1608.56 167.87 o 9 6 0 97.76 126.69 61.09 o 10 6 0 1799.86 2011.23 209.05 o 11 6 0 34.58 12.79 55.76 o 12 6 0 1.87 -33.22 55.37 o 13 6 0 1708.56 1507.05 210.95 o 1 7 0 3704.95 3624.77 99.90 o 2 7 0 271.13 294.73 29.44 o 3 7 0 293.11 281.54 30.56 o 4 7 0 1405.10 1355.61 120.13 o 5 7 0 718.17 665.98 41.51 o 6 7 0 311.35 288.96 28.89 o 7 7 0 4503.72 4697.83 277.34 o 8 7 0 896.87 911.69 130.96 o 9 7 0 1200.18 1369.70 166.52 o 10 7 0 835.81 692.56 125.73 o 11 7 0 16.64 144.30 70.00 o 12 7 0 456.78 571.92 132.95 o 13 7 0 165.42 102.29 64.51 o 0 8 0 4792.69 5217.69 158.66 o 1 8 0 3426.03 3614.11 93.63 o 2 8 0 3110.75 3257.47 106.99 o 3 8 0 2570.67 2495.04 83.72 o 4 8 0 50.05 72.41 39.36 o 5 8 0 251.69 302.18 64.60 o 6 8 0 14.85 68.71 46.60 o 7 8 0 335.14 257.99 73.91 o 8 8 0 55.67 34.29 42.77 o 9 8 0 319.83 324.62 88.01 o 10 8 0 796.01 643.32 126.40 o 11 8 0 313.50 486.86 118.93 o 12 8 0 39.92 59.39 66.04 o 1 9 0 3566.10 3548.61 96.14 o 2 9 0 514.18 533.96 40.75 o 3 9 0 146.48 139.52 22.44 o 4 9 0 1824.33 1792.35 150.95 o 5 9 0 464.43 378.68 73.65 o 6 9 0 1738.49 1773.69 165.51 o 7 9 0 3801.01 4414.10 278.02 o 8 9 0 7.32 -11.56 49.98 o 9 9 0 2280.20 2289.10 221.61 o 10 9 0 613.78 711.39 130.53 o 11 9 0 136.44 50.09 58.14 o 0 10 0 34.65 7.42 21.29 o 1 10 0 1881.87 2002.69 75.42 o 2 10 0 554.39 512.25 45.23 o 3 10 0 1480.83 1336.35 138.99 o 4 10 0 108.27 65.28 35.77 o 5 10 0 548.00 728.26 110.18 o 6 10 0 163.53 294.47 75.31 o 7 10 0 10.36 -46.55 46.55 o 8 10 0 315.89 315.40 87.76 o 9 10 0 374.87 459.13 102.47 o 10 10 0 1239.34 1545.05 201.13 o 11 10 0 70.49 37.63 45.74 o 1 11 0 8.90 0.52 16.43 o 2 11 0 438.00 449.36 50.18 o 3 11 0 875.58 896.78 123.17 o 4 11 0 28.22 19.50 34.33 o 5 11 0 382.36 299.60 78.84 o 6 11 0 507.79 529.28 94.69 o 7 11 0 166.29 124.51 63.95 o 8 11 0 76.08 64.80 56.16 o 9 11 0 104.56 18.64 46.92 o 10 11 0 2.57 -41.25 45.19 o 0 12 0 4285.78 4256.02 206.11 o 1 12 0 857.17 774.71 65.51 o 2 12 0 3552.42 3685.26 145.94 o 3 12 0 3217.29 3333.61 239.35 o 4 12 0 470.35 478.59 60.86 o 5 12 0 562.98 611.43 95.88 o 6 12 0 378.36 493.44 96.35 o 7 12 0 140.48 208.63 71.04 o 8 12 0 51.82 110.58 71.47 o 9 12 0 263.06 374.01 100.05 o 1 13 0 1557.28 1349.49 120.81 o 2 13 0 173.78 156.32 31.26 o 3 13 0 40.05 8.05 47.04 o 4 13 0 135.05 139.79 44.15 o 5 13 0 24.41 66.19 36.26 o 6 13 0 1564.71 1878.74 227.39 o 0 14 0 96.42 154.01 77.05 o 1 14 0 5.23 -20.02 31.28 o 2 14 0 0.08 0.67 33.08 o 3 14 0 47.96 11.63 77.58 o 4 14 0 64.33 65.08 41.65 o 5 14 0 5.90 47.87 42.21 o 6 14 0 70.87 49.64 44.12 o 1 15 0 77.57 -31.12 64.84 o 2 15 0 1.53 -39.20 39.20 o 3 15 0 746.90 830.35 105.10 o 4 15 0 659.08 723.13 149.36 o -14 1 1 1756.44 1981.34 172.50 o -13 1 1 20.50 17.89 36.14 o -12 1 1 787.67 757.46 99.65 o -11 1 1 705.65 702.13 90.74 o -10 1 1 65.75 207.03 54.22 o -9 1 1 1653.79 1584.28 132.14 o -8 1 1 133.45 177.39 46.69 o -7 1 1 136.01 124.28 39.11 o -6 1 1 578.66 493.02 54.68 o -5 1 1 9619.21 9868.84 225.39 o -4 1 1 1656.60 1747.85 66.23 o -3 1 1 5787.65 6111.90 106.94 o 2 1 1 3212.05 3364.04 129.85 o 3 1 1 552.78 527.94 29.56 o 4 1 1 294.88 241.13 42.97 o 5 1 1 3450.93 3217.88 125.46 o 6 1 1 1296.79 1253.35 87.41 o 7 1 1 3928.17 3873.45 162.82 o 8 1 1 298.35 402.37 62.36 o 9 1 1 3485.48 3297.02 173.04 o 10 1 1 5.87 25.02 51.20 o 11 1 1 454.72 390.17 74.44 o 12 1 1 179.15 195.84 61.34 o 13 1 1 19.33 43.15 47.61 o 14 1 1 904.41 917.61 121.91 o -14 2 1 779.99 843.08 112.18 o -13 2 1 399.42 382.50 73.52 o -12 2 1 69.18 103.96 100.31 o -11 2 1 4094.03 4270.04 215.58 o -10 2 1 1643.15 1574.23 171.46 o -9 2 1 515.48 548.98 73.60 o -8 2 1 10563.11 11054.69 300.45 o -7 2 1 417.00 331.14 53.46 o -6 2 1 1184.57 1133.02 80.10 o -5 2 1 14145.75 14242.26 296.19 o -4 2 1 7651.90 8320.64 126.30 o -3 2 1 2375.67 2500.33 56.74 o -2 2 1 22.45 8.05 6.02 o 2 2 1 7948.13 8547.12 152.90 o 3 2 1 1325.45 1324.26 52.41 o 4 2 1 5380.50 5376.13 151.46 o 5 2 1 1530.96 1284.16 80.99 o 6 2 1 13.30 4.88 30.73 o 7 2 1 3887.15 3869.73 164.04 o 8 2 1 11912.02 12358.44 325.74 o 9 2 1 405.89 410.91 70.41 o 10 2 1 272.12 332.52 62.90 o 11 2 1 1473.02 1603.50 249.00 o 12 2 1 2190.92 2278.45 169.90 o 13 2 1 283.53 310.76 71.79 o 14 2 1 574.63 785.50 138.61 o -14 3 1 1006.32 1187.54 136.12 o -13 3 1 213.11 123.37 47.02 o -12 3 1 0.63 -30.13 41.25 o -11 3 1 9.74 -2.57 39.04 o -10 3 1 141.83 59.11 40.23 o -9 3 1 472.39 507.32 73.51 o -8 3 1 84.84 156.26 48.07 o -7 3 1 1817.52 1736.21 109.51 o -6 3 1 1050.52 942.75 74.90 o -5 3 1 3254.83 3064.91 91.09 o -4 3 1 5628.52 5785.28 102.39 o -3 3 1 160.82 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1 9626.37 9594.69 185.60 o 3 4 1 1867.75 2081.57 84.80 o 4 4 1 479.47 456.78 32.73 o 5 4 1 2849.89 2778.38 170.86 o 6 4 1 937.80 840.44 106.87 o 7 4 1 3280.48 3461.65 222.60 o 8 4 1 4812.01 5097.89 290.14 o 9 4 1 335.25 307.60 78.70 o 10 4 1 4217.15 4727.06 312.91 o 11 4 1 63.87 83.63 54.01 o 12 4 1 213.33 296.81 97.25 o 13 4 1 430.54 523.48 129.59 o -13 5 1 4.29 34.44 77.86 o -12 5 1 919.67 1112.06 173.06 o -11 5 1 611.38 794.70 141.35 o -10 5 1 449.89 327.20 90.87 o -9 5 1 623.42 618.51 114.85 o -8 5 1 64.48 81.43 57.58 o -7 5 1 455.07 484.84 94.37 o -6 5 1 612.34 458.58 76.11 o -5 5 1 1583.11 1494.16 58.91 o -4 5 1 9000.15 9439.87 154.54 o -3 5 1 425.75 444.14 21.24 o -2 5 1 12265.38 12408.26 165.99 o -1 5 1 9406.57 9742.55 264.09 o 0 5 1 692.03 766.76 51.30 o 1 5 1 15988.25 16095.48 256.89 o 2 5 1 8266.28 8067.91 177.55 o 3 5 1 175.35 227.00 45.23 o 4 5 1 2991.16 2891.90 161.19 o 5 5 1 163.03 122.18 18.34 o 6 5 1 317.08 278.57 50.96 o 7 5 1 1727.65 1616.34 83.04 o 8 5 1 12.91 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111.23 o -11 7 1 102.76 66.41 61.78 o -10 7 1 162.16 126.67 72.71 o -9 7 1 37.97 35.56 54.23 o -8 7 1 107.19 254.55 76.95 o -7 7 1 1833.58 1534.11 161.96 o -6 7 1 2.84 -5.64 12.31 o -5 7 1 82.36 49.92 15.17 o -4 7 1 8245.12 7989.41 150.59 o -3 7 1 478.52 418.57 28.65 o -2 7 1 3823.71 3724.43 101.81 o -1 7 1 11700.36 11704.74 201.51 o 0 7 1 1292.89 1343.00 64.28 o 1 7 1 13688.31 13987.54 207.16 o 2 7 1 5677.53 5560.03 121.03 o 3 7 1 21.41 103.78 36.26 o 4 7 1 2582.22 2387.04 155.12 o 5 7 1 399.09 484.20 78.90 o 6 7 1 160.07 94.09 46.14 o 7 7 1 1288.89 1347.61 146.97 o 8 7 1 75.10 88.18 54.56 o 9 7 1 96.33 95.54 63.43 o 10 7 1 0.92 17.48 41.09 o 11 7 1 298.33 405.55 108.99 o 12 7 1 5.77 142.31 77.38 o -12 8 1 336.43 508.03 121.97 o -11 8 1 1337.71 1161.04 173.86 o -10 8 1 1684.92 1861.36 211.46 o -9 8 1 1566.77 1634.70 185.84 o -8 8 1 761.28 704.67 117.50 o -7 8 1 2267.39 2327.50 198.79 o -6 8 1 561.65 514.41 92.42 o -5 8 1 4030.45 3968.02 375.59 o -4 8 1 338.73 282.23 33.45 o -3 8 1 312.36 299.14 34.69 o -2 8 1 6077.50 6200.95 144.21 o -1 8 1 421.82 435.10 39.33 o 0 8 1 318.62 342.02 28.77 o 1 8 1 757.95 714.89 42.85 o 2 8 1 3862.24 3708.25 147.10 o 3 8 1 309.08 299.79 43.41 o 4 8 1 901.64 955.64 103.25 o 5 8 1 3368.78 3762.80 218.70 o 6 8 1 67.83 109.86 55.81 o 7 8 1 3358.15 3441.32 238.04 o 8 8 1 2299.28 2550.10 218.46 o 9 8 1 694.06 755.45 130.28 o 10 8 1 2938.70 3519.54 287.08 o 11 8 1 334.25 437.07 109.53 o 12 8 1 213.09 218.08 85.33 o -12 9 1 185.93 259.20 97.41 o -11 9 1 7.93 93.40 66.47 o -10 9 1 364.81 536.20 118.12 o -9 9 1 59.30 -57.05 61.63 o -8 9 1 4.21 1.43 40.86 o -7 9 1 67.27 77.51 53.70 o -6 9 1 1.05 12.10 38.09 o -5 9 1 425.15 472.41 84.37 o -4 9 1 3173.37 3195.72 108.45 o -3 9 1 5.18 38.69 16.10 o -2 9 1 2007.51 1933.62 82.05 o -1 9 1 1795.14 1716.89 80.25 o 0 9 1 31.27 31.21 15.79 o 1 9 1 809.33 759.55 43.20 o 2 9 1 870.99 865.68 46.30 o 3 9 1 804.40 822.55 70.55 o 4 9 1 1425.86 1370.07 127.30 o 5 9 1 892.38 811.50 106.75 o 6 9 1 1.44 10.03 42.15 o 7 9 1 2.96 1.70 38.30 o 8 9 1 9.11 -56.99 56.99 o 9 9 1 160.41 119.89 68.77 o 10 9 1 117.02 63.16 50.32 o 11 9 1 107.89 151.38 74.13 o -11 10 1 601.55 362.76 114.79 o -10 10 1 267.91 373.75 98.58 o -9 10 1 107.64 157.72 70.40 o -8 10 1 2263.95 2190.32 212.70 o -7 10 1 88.35 151.46 66.71 o -6 10 1 582.84 470.75 91.76 o -5 10 1 381.06 384.12 79.97 o -4 10 1 0.04 4.11 27.17 o -3 10 1 542.77 520.86 43.79 o -2 10 1 1341.97 1304.73 103.40 o -1 10 1 622.47 620.51 43.27 o 0 10 1 113.42 133.56 22.46 o 1 10 1 3211.34 3364.33 102.30 o 2 10 1 816.58 827.93 48.76 o 3 10 1 656.84 712.49 57.75 o 4 10 1 332.96 353.55 65.81 o 5 10 1 459.54 525.16 88.06 o 6 10 1 1353.57 1468.60 154.57 o 7 10 1 444.82 585.03 107.27 o 8 10 1 804.73 718.67 125.78 o 9 10 1 435.47 310.66 89.49 o 10 10 1 1613.05 1806.54 207.09 o 11 10 1 1598.87 1459.25 197.59 o -10 11 1 340.82 268.73 95.67 o -9 11 1 245.27 556.28 128.04 o -8 11 1 587.80 533.31 112.72 o -7 11 1 895.32 926.94 138.86 o -6 11 1 17.81 -4.19 38.56 o -5 11 1 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