#------------------------------------------------------------------------------ #$Date: 2022-05-10 04:38:23 +0300 (Tue, 10 May 2022) $ #$Revision: 275287 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/26/2022604.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_2022604 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.8591 _cell_length_b 12.0380 _cell_length_c 23.8053 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.8299 _cod_data_source_file oc30132sup3.hkl _cod_data_source_block 2 _shelx_title ' s21_30_a.res in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 296.61 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-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 2 0 0 54722.19 61913.05 3708.97 o 4 0 0 43820.32 47181.78 2470.41 o 6 0 0 40016.55 40522.39 2140.95 o 8 0 0 8213.41 8007.21 657.80 o 10 0 0 22150.45 20468.77 1595.99 o 2 1 0 7983.64 8138.21 285.93 o 4 1 0 0.83 29.04 20.38 o 6 1 0 713.63 928.74 79.92 o 8 1 0 481.32 549.84 69.05 o 10 1 0 45.12 1.31 74.51 o 0 2 0 569.03 550.36 33.22 o 2 2 0 46117.41 47148.44 1740.47 o 4 2 0 19673.78 19556.04 733.97 o 6 2 0 4962.81 4965.13 206.57 o 8 2 0 6960.34 7320.93 333.46 o 10 2 0 1705.07 1854.60 160.76 o 2 3 0 77370.93 81252.42 2995.83 o 4 3 0 1070.87 1344.37 64.00 o 6 3 0 1449.60 1789.79 125.71 o 8 3 0 242.95 171.80 67.05 o 10 3 0 64.38 97.33 82.61 o 0 4 0 1328.55 1346.21 102.66 o 2 4 0 2298.81 2056.77 127.46 o 4 4 0 3576.50 3510.07 166.33 o 6 4 0 689.46 892.27 79.73 o 8 4 0 3364.93 3482.05 186.09 o 10 4 0 1087.67 1032.64 233.57 o 2 5 0 3115.78 3268.63 132.87 o 4 5 0 4526.64 4874.75 201.34 o 6 5 0 266.47 268.77 49.93 o 8 5 0 388.63 390.38 71.99 o 10 5 0 36.19 110.89 102.11 o 0 6 0 570.11 761.62 66.77 o 2 6 0 4809.09 4942.38 195.91 o 4 6 0 8185.73 8057.46 339.60 o 6 6 0 843.02 1011.46 82.03 o 8 6 0 1027.46 1057.99 133.75 o 2 7 0 20.58 46.06 24.83 o 4 7 0 1784.65 1702.64 90.63 o 6 7 0 63.13 107.84 51.21 o 8 7 0 38.63 4.28 62.62 o 0 8 0 26945.01 25025.98 1316.23 o 2 8 0 11193.82 10747.47 444.97 o 4 8 0 9722.58 9242.11 473.73 o 6 8 0 9864.60 10742.01 503.37 o 8 8 0 7154.44 6608.63 419.76 o 2 9 0 8.35 -33.41 33.41 o 4 9 0 344.12 293.51 56.02 o 6 9 0 479.52 763.00 91.26 o 8 9 0 0.40 -58.03 73.57 o 0 10 0 7084.05 6786.13 585.79 o 2 10 0 2251.12 2586.49 189.89 o 4 10 0 6953.93 6508.81 327.21 o 6 10 0 7676.33 7882.22 397.69 o 2 11 0 60.91 -2.62 50.36 o 4 11 0 61.48 19.75 55.25 o 6 11 0 17.68 7.43 64.47 o 0 12 0 9510.00 9359.76 1057.85 o 2 12 0 9134.63 8454.67 450.99 o 4 12 0 5179.75 4960.63 303.25 o 2 13 0 5.95 65.57 71.80 o 4 13 0 619.75 562.46 130.87 o 0 14 0 470.50 466.75 124.42 o 2 14 0 916.15 889.98 118.41 o 1 1 1 3688.02 3155.43 85.48 o 2 1 1 5488.04 5727.92 149.75 o 3 1 1 7915.08 8363.44 223.92 o 4 1 1 736.36 800.42 35.45 o 5 1 1 2769.23 3096.08 103.63 o 6 1 1 0.01 6.26 21.11 o 7 1 1 1802.57 2255.66 87.49 o 8 1 1 7.66 -19.62 32.46 o 9 1 1 643.71 747.97 67.00 o 10 1 1 795.05 716.27 79.24 o 0 2 1 19961.72 17948.60 624.93 o 1 2 1 3835.14 3482.96 88.51 o 2 2 1 644.53 789.29 39.30 o 3 2 1 5143.56 5075.50 141.99 o 4 2 1 30.03 9.42 13.79 o 5 2 1 375.84 506.51 30.25 o 6 2 1 1369.01 1690.40 84.32 o 7 2 1 36.74 52.77 31.02 o 8 2 1 266.32 240.15 48.82 o 9 2 1 63.87 110.63 46.28 o 10 2 1 443.29 326.09 63.44 o 1 3 1 20560.21 19506.72 525.58 o 2 3 1 3102.56 3376.82 92.89 o 3 3 1 4957.74 4632.88 136.99 o 4 3 1 233.55 264.47 24.01 o 5 3 1 20126.45 19356.56 549.77 o 6 3 1 290.96 277.67 31.58 o 7 3 1 8252.26 8816.44 283.13 o 8 3 1 1162.64 1308.93 70.06 o 9 3 1 6049.46 5939.70 261.21 o 10 3 1 71.24 83.96 53.10 o 0 4 1 15305.22 13771.96 514.80 o 1 4 1 2118.17 2363.52 74.34 o 2 4 1 15198.12 14438.84 383.14 o 3 4 1 291.64 362.04 21.92 o 4 4 1 17887.97 17327.42 494.01 o 5 4 1 544.42 697.29 39.07 o 6 4 1 5161.85 5459.33 191.79 o 7 4 1 578.80 648.04 50.30 o 8 4 1 3579.51 3816.26 146.94 o 9 4 1 0.65 -43.27 43.27 o 10 4 1 1331.53 1239.12 92.66 o 1 5 1 33895.45 31001.07 839.99 o 2 5 1 1354.72 1581.42 54.97 o 3 5 1 36251.12 36208.38 952.07 o 4 5 1 1772.19 1868.98 69.33 o 5 5 1 10853.60 10401.86 304.18 o 6 5 1 565.01 518.83 42.62 o 7 5 1 13104.47 12562.42 401.57 o 8 5 1 10.37 -7.85 40.86 o 9 5 1 5884.98 5840.67 294.94 o 10 5 1 97.53 46.83 71.97 o 0 6 1 2623.97 2750.11 117.49 o 1 6 1 1514.42 1579.89 57.04 o 2 6 1 314.60 252.01 22.16 o 3 6 1 941.95 1013.21 43.52 o 4 6 1 425.75 569.67 32.63 o 5 6 1 564.20 576.84 42.39 o 6 6 1 392.91 425.70 43.73 o 7 6 1 7.20 -32.35 32.35 o 8 6 1 581.31 479.96 57.56 o 9 6 1 6.03 -30.82 50.49 o 1 7 1 20982.29 19531.48 537.57 o 2 7 1 7.07 2.80 17.25 o 3 7 1 16193.25 15782.98 419.75 o 4 7 1 1.68 4.47 20.93 o 5 7 1 18363.27 18514.98 532.34 o 6 7 1 846.03 978.49 61.77 o 7 7 1 3636.09 3474.31 143.34 o 8 7 1 40.37 67.96 51.11 o 9 7 1 2343.01 2344.54 129.66 o 0 8 1 3052.03 3267.02 165.35 o 1 8 1 1636.17 1781.13 69.67 o 2 8 1 393.91 345.90 36.80 o 3 8 1 5.13 -5.83 23.48 o 4 8 1 1942.57 1958.82 89.73 o 5 8 1 31.05 -28.72 29.95 o 6 8 1 2522.46 2374.06 123.26 o 7 8 1 29.01 28.46 42.94 o 8 8 1 135.26 81.67 52.08 o 1 9 1 2277.48 2409.41 89.65 o 2 9 1 172.65 187.13 29.45 o 3 9 1 1074.71 1056.53 55.61 o 4 9 1 1599.11 1316.59 74.25 o 5 9 1 1009.71 1133.20 72.34 o 6 9 1 916.33 842.18 67.92 o 7 9 1 1424.28 1174.97 83.00 o 8 9 1 585.87 518.99 72.67 o 0 10 1 13.78 -39.01 39.01 o 1 10 1 338.34 361.63 43.81 o 2 10 1 1.33 -12.28 27.70 o 3 10 1 82.65 55.76 32.20 o 4 10 1 0.50 -17.28 35.69 o 5 10 1 444.52 371.11 79.43 o 6 10 1 0.16 -44.48 44.48 o 7 10 1 583.01 583.10 68.74 o 1 11 1 3579.08 3485.06 139.22 o 2 11 1 4.72 3.04 36.00 o 3 11 1 479.68 375.94 54.76 o 4 11 1 135.08 138.92 47.93 o 5 11 1 605.05 621.94 64.35 o 6 11 1 105.36 152.86 52.22 o 0 12 1 474.11 566.81 77.17 o 1 12 1 2.43 50.20 40.68 o 2 12 1 60.16 58.39 43.84 o 3 12 1 405.59 278.26 55.76 o 4 12 1 1121.05 1054.67 85.30 o 5 12 1 43.82 45.57 57.03 o 1 13 1 3888.77 3813.91 154.37 o 2 13 1 0.98 145.47 57.44 o 3 13 1 3895.43 3769.55 175.25 o 4 13 1 3.54 -55.26 55.26 o 0 14 1 350.28 329.02 79.68 o 1 14 1 170.96 152.36 52.16 o 2 14 1 122.09 27.89 51.40 o 1 0 2 10965.21 11335.33 418.20 o 2 0 2 17611.30 17734.76 652.23 o 3 0 2 125.14 99.83 19.14 o 4 0 2 17814.90 17234.45 679.58 o 5 0 2 149.25 170.17 34.17 o 6 0 2 5007.12 5498.72 250.11 o 7 0 2 1253.40 1203.92 82.54 o 8 0 2 5658.18 5970.14 322.37 o 9 0 2 98.36 111.20 64.18 o 10 0 2 148.36 215.43 85.67 o 1 1 2 4160.71 4183.16 107.94 o 2 1 2 21.04 27.76 9.71 o 3 1 2 13678.26 14260.87 403.09 o 4 1 2 232.75 274.52 20.77 o 5 1 2 13965.57 13131.59 389.05 o 6 1 2 298.55 352.37 29.86 o 7 1 2 7543.83 8115.08 255.10 o 8 1 2 4.51 -0.43 32.25 o 9 1 2 3277.71 3435.19 142.81 o 10 1 2 65.93 70.79 57.14 o 0 2 2 27740.02 25655.40 941.97 o 1 2 2 6171.62 5936.54 152.85 o 2 2 2 87977.92 90066.22 2720.59 o 3 2 2 3280.24 3844.93 115.09 o 4 2 2 16777.62 16831.86 431.34 o 5 2 2 282.94 385.92 28.82 o 6 2 2 11343.28 10504.35 308.70 o 7 2 2 132.29 155.65 32.50 o 8 2 2 7197.69 7574.79 250.40 o 9 2 2 859.91 919.38 72.17 o 10 2 2 4778.80 4943.75 281.51 o 1 3 2 13943.19 13193.66 358.44 o 2 3 2 2309.38 2493.88 85.06 o 3 3 2 3565.03 3628.03 112.32 o 4 3 2 397.20 420.32 28.29 o 5 3 2 7302.38 7075.03 212.16 o 6 3 2 38.85 33.96 24.58 o 7 3 2 1706.95 1754.31 78.27 o 8 3 2 95.72 129.87 40.14 o 9 3 2 1160.33 1289.42 75.98 o 10 3 2 111.91 127.13 64.41 o 0 4 2 6210.54 5595.38 210.00 o 1 4 2 31.27 41.92 11.30 o 2 4 2 2305.82 2709.16 79.18 o 3 4 2 349.29 394.54 25.39 o 4 4 2 203.82 165.26 22.43 o 5 4 2 716.97 759.84 42.22 o 6 4 2 2267.62 2409.61 101.19 o 7 4 2 0.89 -29.06 29.94 o 8 4 2 101.47 138.40 39.30 o 9 4 2 50.90 -42.37 42.37 o 10 4 2 637.50 514.32 82.47 o 1 5 2 927.34 960.95 40.55 o 2 5 2 151.73 165.92 14.82 o 3 5 2 3573.66 4140.04 125.03 o 4 5 2 3850.66 4085.34 127.51 o 5 5 2 1579.74 1710.01 68.26 o 6 5 2 349.58 296.29 35.83 o 7 5 2 272.23 311.68 43.33 o 8 5 2 74.43 53.61 41.58 o 9 5 2 78.08 55.50 51.14 o 0 6 2 10646.46 10329.20 392.79 o 1 6 2 117.44 164.97 18.91 o 2 6 2 2271.44 2268.47 77.29 o 3 6 2 81.33 51.55 18.32 o 4 6 2 2208.74 2279.17 85.79 o 5 6 2 11.67 25.75 25.47 o 6 6 2 1438.81 1603.54 77.31 o 7 6 2 33.39 50.15 36.21 o 8 6 2 143.36 119.00 46.63 o 9 6 2 22.95 31.50 54.71 o 1 7 2 2362.62 1979.61 70.00 o 2 7 2 1998.26 2123.23 75.45 o 3 7 2 4404.49 4289.62 132.56 o 4 7 2 3219.50 3385.87 117.64 o 5 7 2 4233.93 4384.07 156.90 o 6 7 2 444.94 461.28 45.35 o 7 7 2 916.42 1062.38 71.24 o 8 7 2 1.50 -32.01 43.69 o 9 7 2 835.01 890.85 88.86 o 0 8 2 3389.52 2993.99 153.12 o 1 8 2 463.77 484.30 31.60 o 2 8 2 2263.49 2181.14 78.37 o 3 8 2 476.30 422.66 33.40 o 4 8 2 2000.06 2032.47 86.94 o 5 8 2 118.27 103.36 34.79 o 6 8 2 3972.05 3747.43 149.15 o 7 8 2 965.03 993.58 90.30 o 8 8 2 1899.31 2036.51 118.31 o 1 9 2 9827.55 9428.87 292.47 o 2 9 2 180.93 220.49 32.15 o 3 9 2 6078.53 5817.85 188.65 o 4 9 2 19.80 25.49 32.24 o 5 9 2 4012.39 4119.51 159.45 o 6 9 2 96.23 27.96 40.48 o 7 9 2 2328.94 2469.19 151.76 o 8 9 2 81.02 42.55 59.42 o 0 10 2 3263.47 3228.85 178.83 o 1 10 2 27.26 35.52 29.70 o 2 10 2 15317.42 15330.43 462.62 o 3 10 2 1121.14 1191.87 66.93 o 4 10 2 8192.67 7920.58 285.23 o 5 10 2 6.40 5.25 40.50 o 6 10 2 3433.54 3615.22 165.40 o 7 10 2 123.52 107.56 52.50 o 1 11 2 7870.55 7686.69 268.00 o 2 11 2 164.61 175.06 40.02 o 3 11 2 3507.24 3285.38 150.80 o 4 11 2 2.20 -0.35 43.52 o 5 11 2 2103.16 2173.71 114.04 o 6 11 2 22.00 25.73 48.32 o 0 12 2 2210.73 2307.10 167.19 o 1 12 2 16.12 0.77 37.47 o 2 12 2 1352.63 1365.85 96.34 o 3 12 2 178.23 235.72 54.25 o 4 12 2 1589.34 1891.26 165.33 o 5 12 2 21.92 -31.94 53.33 o 1 13 2 72.79 48.83 45.68 o 2 13 2 228.51 136.31 59.62 o 3 13 2 631.91 628.52 71.34 o 4 13 2 174.43 186.72 58.95 o 0 14 2 2143.22 2022.25 223.07 o 1 14 2 224.91 247.96 63.87 o 2 14 2 688.80 708.84 78.47 o 1 1 3 6337.49 5913.55 162.91 o 2 1 3 99.96 128.64 10.84 o 3 1 3 4530.88 4296.02 117.97 o 4 1 3 3232.55 3708.89 107.21 o 5 1 3 1351.85 1749.37 64.32 o 6 1 3 15.63 32.13 20.78 o 7 1 3 485.44 504.70 39.68 o 8 1 3 554.06 657.67 51.84 o 9 1 3 1685.90 1700.24 91.96 o 10 1 3 214.57 301.95 64.73 o 0 2 3 21357.84 20554.65 759.93 o 1 2 3 1.92 -6.62 6.62 o 2 2 3 85362.70 89678.61 2268.76 o 3 2 3 1164.54 1532.60 52.73 o 4 2 3 15684.67 15560.17 412.47 o 5 2 3 5.19 -0.92 16.54 o 6 2 3 4810.74 5262.14 160.80 o 7 2 3 1025.50 1133.58 57.07 o 8 2 3 8791.26 9058.82 282.56 o 9 2 3 101.77 162.77 49.36 o 10 2 3 929.47 1029.07 95.64 o 1 3 3 4548.23 4095.08 110.76 o 2 3 3 22.51 43.47 10.61 o 3 3 3 3799.30 3972.39 116.79 o 4 3 3 2137.77 2684.26 101.05 o 5 3 3 4553.87 4654.14 147.41 o 6 3 3 106.66 99.07 26.96 o 7 3 3 3492.89 3905.97 153.23 o 8 3 3 9.01 -18.58 33.19 o 9 3 3 1496.30 1609.64 93.54 o 10 3 3 307.43 257.94 69.90 o 0 4 3 29613.14 26269.35 971.04 o 1 4 3 1776.46 1849.76 60.89 o 2 4 3 12927.52 11437.30 303.00 o 3 4 3 5272.48 5683.17 170.72 o 4 4 3 13410.89 12123.84 337.18 o 5 4 3 303.18 271.40 27.70 o 6 4 3 9034.47 8821.09 284.50 o 7 4 3 1488.75 1583.46 74.76 o 8 4 3 2935.60 3214.77 125.00 o 9 4 3 168.57 96.95 53.09 o 10 4 3 3513.97 3367.96 184.13 o 1 5 3 7764.94 7189.00 200.55 o 2 5 3 1909.76 2066.67 72.50 o 3 5 3 8227.71 7925.11 214.81 o 4 5 3 7965.14 8313.43 237.21 o 5 5 3 6074.41 6079.46 188.43 o 6 5 3 1461.48 1416.89 67.05 o 7 5 3 4226.95 4692.68 162.72 o 8 5 3 1.76 -15.22 35.99 o 9 5 3 516.50 584.87 73.18 o 0 6 3 34727.53 33407.61 1323.19 o 1 6 3 211.32 236.97 21.95 o 2 6 3 21096.33 18928.67 518.19 o 3 6 3 244.04 305.80 22.99 o 4 6 3 16142.98 14846.65 413.79 o 5 6 3 87.13 93.28 26.42 o 6 6 3 19178.65 18084.08 543.53 o 7 6 3 6.14 40.25 35.78 o 8 6 3 7204.41 7332.84 269.60 o 9 6 3 211.42 174.15 60.99 o 1 7 3 4659.17 5013.18 149.13 o 2 7 3 1027.10 1142.33 48.57 o 3 7 3 4968.23 5010.18 159.03 o 4 7 3 13.29 25.59 25.17 o 5 7 3 46.67 49.32 29.81 o 6 7 3 1124.59 1190.34 70.52 o 7 7 3 562.73 538.06 58.73 o 8 7 3 47.17 32.33 49.93 o 9 7 3 1237.39 1079.10 96.22 o 0 8 3 76.38 89.66 25.27 o 1 8 3 20.76 5.82 19.20 o 2 8 3 5573.90 5502.74 167.02 o 3 8 3 109.82 76.42 22.66 o 4 8 3 1370.63 1511.27 67.20 o 5 8 3 31.43 -7.68 32.00 o 6 8 3 47.95 47.87 38.34 o 7 8 3 81.07 112.00 46.67 o 8 8 3 3461.42 3386.28 202.37 o 1 9 3 642.47 676.89 44.83 o 2 9 3 632.83 706.31 45.35 o 3 9 3 12.64 68.60 28.23 o 4 9 3 46.37 32.51 31.72 o 5 9 3 443.63 471.86 50.69 o 6 9 3 80.92 -0.44 40.70 o 7 9 3 193.56 220.26 52.86 o 8 9 3 401.05 391.61 67.33 o 0 10 3 905.74 920.56 83.58 o 1 10 3 34.76 36.67 29.99 o 2 10 3 1.61 -29.46 29.46 o 3 10 3 30.79 -11.66 31.09 o 4 10 3 51.42 1.58 35.73 o 5 10 3 301.00 267.28 47.62 o 6 10 3 83.80 96.06 45.96 o 7 10 3 67.60 5.54 49.41 o 1 11 3 42.37 43.96 35.99 o 2 11 3 65.46 63.57 37.86 o 3 11 3 152.95 187.54 46.03 o 4 11 3 82.04 54.76 45.59 o 5 11 3 195.82 132.66 49.46 o 6 11 3 94.86 165.33 56.16 o 0 12 3 47.45 95.01 59.53 o 1 12 3 144.69 166.08 43.07 o 2 12 3 903.06 931.73 70.28 o 3 12 3 97.54 111.39 51.36 o 4 12 3 1105.07 1076.24 89.66 o 5 12 3 3.69 49.83 65.59 o 1 13 3 1234.17 1179.76 85.81 o 2 13 3 3.77 42.59 68.01 o 3 13 3 1065.95 1173.06 91.19 o 4 13 3 2.76 -55.38 55.65 o 0 14 3 4201.59 4295.03 246.15 o 1 14 3 102.52 7.36 51.40 o 2 14 3 3227.64 3352.15 221.06 o 0 0 4 12667.21 10581.87 553.51 o 1 0 4 4456.21 4006.23 163.46 o 2 0 4 11.93 4.32 11.66 o 3 0 4 2119.16 2481.13 105.18 o 4 0 4 10069.16 10337.71 393.69 o 5 0 4 211.63 287.06 34.16 o 6 0 4 5660.50 6870.95 274.30 o 7 0 4 2363.23 2332.45 120.09 o 8 0 4 239.63 251.85 56.02 o 9 0 4 35.96 37.20 68.55 o 10 0 4 68.85 111.05 76.58 o 1 1 4 18714.58 19078.74 535.65 o 2 1 4 1831.53 1783.84 53.57 o 3 1 4 52549.69 53731.70 1450.36 o 4 1 4 0.10 -13.46 13.46 o 5 1 4 18462.46 17885.42 473.03 o 6 1 4 1.70 -5.42 19.50 o 7 1 4 17217.38 17140.13 475.27 o 8 1 4 1.93 -23.38 34.03 o 9 1 4 8507.98 8858.37 339.35 o 10 1 4 283.48 351.78 63.56 o 0 2 4 6000.02 5263.86 199.02 o 1 2 4 5127.22 4651.89 121.03 o 2 2 4 408.71 498.23 27.68 o 3 2 4 1363.27 1841.64 58.64 o 4 2 4 235.41 325.06 22.45 o 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