#------------------------------------------------------------------------------ #$Date: 2019-09-28 06:57:45 +0300 (Sat, 28 Sep 2019) $ #$Revision: 218906 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/17/2021780.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_2021780 _cell_angle_alpha 90.000 _cell_angle_beta 100.742 _cell_angle_gamma 90.000 _cell_length_a 21.8106 _cell_length_b 18.0754 _cell_length_c 18.1455 _exptl_crystal_F_000 3344.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file ov3130compIsup2.hkl _cod_data_source_block compI _shelx_title ' ax0099abs1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 575.19 _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 2 0 0 31771.00 30212.76 434.15 o 3 0 0 38311.76 33544.79 421.62 o 4 0 0 118279.12 123838.48 1359.52 o 5 0 0 670.62 978.88 30.46 o 6 0 0 195482.06 204841.34 3514.94 o 7 0 0 5623.60 5709.78 98.00 o 8 0 0 3334.38 2162.40 73.77 o 9 0 0 3766.07 4753.18 126.17 o 10 0 0 34602.52 39421.57 729.12 o 11 0 0 8484.21 6656.04 168.70 o 12 0 0 31081.10 29918.01 576.81 o 13 0 0 22648.09 22422.12 364.95 o 14 0 0 516.83 265.96 47.70 o 15 0 0 5946.15 5760.30 137.53 o 16 0 0 1108.11 1694.02 100.57 o 17 0 0 12121.28 12118.48 294.87 o 18 0 0 13995.57 14947.25 347.75 o 19 0 0 102.29 234.53 63.20 o 20 0 0 202.89 112.49 63.20 o 21 0 0 4738.60 5077.50 189.39 o 22 0 0 1101.54 835.68 131.42 o 23 0 0 1384.26 1410.45 117.43 o 24 0 0 2551.09 2936.68 158.73 o 25 0 0 136.05 -7.30 64.38 o 2 1 0 254295.52 229692.56 4139.79 o 3 1 0 2632.39 2837.85 39.97 o 4 1 0 19585.92 19236.02 175.01 o 5 1 0 654.19 442.48 34.57 o 6 1 0 2.06 148.40 11.34 o 7 1 0 2799.69 2487.43 38.21 o 8 1 0 142531.36 145465.94 1268.19 o 9 1 0 3764.80 3801.11 105.04 o 10 1 0 33029.98 30734.87 366.92 o 11 1 0 2202.50 3071.25 73.38 o 12 1 0 2239.34 2043.54 55.67 o 13 1 0 46737.86 45531.49 483.54 o 14 1 0 21747.19 21274.80 249.58 o 15 1 0 12028.56 12443.15 164.99 o 16 1 0 10616.77 9580.80 173.39 o 17 1 0 5620.66 4983.20 158.69 o 18 1 0 490.10 520.94 49.14 o 19 1 0 10419.35 9278.43 180.32 o 20 1 0 3906.42 4211.00 149.11 o 21 1 0 4417.28 4297.80 122.15 o 22 1 0 4652.06 4908.43 154.91 o 23 1 0 1609.96 1687.77 89.35 o 24 1 0 142.39 245.46 56.49 o 25 1 0 2284.38 2153.44 112.23 o 0 2 0 251957.22 242325.81 3814.43 o 1 2 0 46.21 275.85 9.02 o 2 2 0 35104.11 34155.68 426.19 o 3 2 0 2853.03 2158.31 43.70 o 4 2 0 17059.07 17527.49 201.60 o 5 2 0 38778.78 42843.76 439.30 o 6 2 0 23615.59 24702.77 292.52 o 7 2 0 11476.58 11895.73 137.58 o 8 2 0 1223.74 579.66 27.48 o 9 2 0 302.26 118.80 16.26 o 10 2 0 15405.86 16426.07 191.55 o 11 2 0 42210.08 40206.03 527.81 o 12 2 0 24143.16 25797.03 291.13 o 13 2 0 20501.66 19217.59 229.25 o 14 2 0 1591.08 2358.76 57.82 o 15 2 0 6180.19 5783.62 101.76 o 16 2 0 2808.65 3212.46 90.60 o 17 2 0 12907.86 12204.31 229.73 o 18 2 0 6610.47 6578.67 142.50 o 19 2 0 8513.45 8465.17 169.94 o 20 2 0 85.40 126.48 42.38 o 21 2 0 351.09 476.16 55.99 o 22 2 0 2343.27 2079.11 95.68 o 23 2 0 10134.27 10920.01 222.88 o 24 2 0 1000.32 1311.66 112.23 o 25 2 0 1420.74 1399.77 115.34 o 1 3 0 6025.47 5060.52 45.83 o 2 3 0 50356.31 48669.70 462.22 o 3 3 0 80993.17 80748.47 816.18 o 4 3 0 27275.42 24770.24 239.65 o 5 3 0 101.97 179.02 11.04 o 6 3 0 19026.13 20409.12 203.94 o 7 3 0 19467.14 19640.43 234.04 o 8 3 0 37671.31 33914.13 359.42 o 9 3 0 16354.97 16906.42 193.05 o 10 3 0 7565.01 5813.29 84.63 o 11 3 0 1402.59 1822.35 42.88 o 12 3 0 6267.37 5703.15 90.85 o 13 3 0 31278.15 31904.69 355.61 o 14 3 0 15246.38 13598.42 161.59 o 15 3 0 9061.04 8399.99 138.27 o 16 3 0 6.96 124.80 29.90 o 17 3 0 46.32 92.53 32.96 o 18 3 0 214.01 315.88 43.23 o 19 3 0 8584.15 7952.82 163.40 o 20 3 0 3628.64 3662.26 111.87 o 21 3 0 14509.86 14059.01 358.29 o 22 3 0 1442.35 1469.27 136.45 o 23 3 0 834.83 776.98 69.03 o 24 3 0 95.20 72.43 50.20 o 25 3 0 3831.84 3656.17 151.03 o 0 4 0 35559.41 37265.65 353.18 o 1 4 0 7000.97 8511.78 71.32 o 2 4 0 3787.72 2960.11 36.54 o 3 4 0 9064.41 7286.70 89.17 o 4 4 0 18349.79 19230.30 194.34 o 5 4 0 14300.90 12919.97 124.26 o 6 4 0 83731.95 86812.06 812.93 o 7 4 0 9912.08 10187.52 154.87 o 8 4 0 2783.34 2138.57 43.51 o 9 4 0 11447.19 10471.26 138.97 o 10 4 0 34152.12 35753.30 383.14 o 11 4 0 34481.62 32264.15 324.46 o 12 4 0 21922.36 21293.75 226.81 o 13 4 0 5813.64 5388.70 90.61 o 14 4 0 170.56 180.87 31.54 o 15 4 0 1681.93 1444.80 59.58 o 16 4 0 13905.94 13923.60 283.57 o 17 4 0 10464.49 10258.52 166.49 o 18 4 0 3451.20 3494.36 102.30 o 19 4 0 10634.99 10909.28 181.63 o 20 4 0 270.83 385.81 60.32 o 21 4 0 308.37 312.07 53.45 o 22 4 0 257.93 201.14 51.89 o 23 4 0 14583.01 15286.10 320.98 o 24 4 0 942.13 1034.96 92.69 o 25 4 0 2861.66 2911.66 138.87 o 1 5 0 539.54 419.63 15.23 o 2 5 0 22738.47 24826.10 203.67 o 3 5 0 1578.44 1090.01 24.56 o 4 5 0 58665.59 57902.98 486.86 o 5 5 0 47.08 206.59 16.46 o 6 5 0 0.75 56.58 18.51 o 7 5 0 29449.88 29202.56 309.14 o 8 5 0 42449.64 42330.36 441.93 o 9 5 0 1906.54 1617.83 65.85 o 10 5 0 36451.91 37917.46 417.29 o 11 5 0 3004.26 3665.24 64.33 o 12 5 0 5440.80 5586.27 89.92 o 13 5 0 6187.94 5492.79 91.69 o 14 5 0 15525.39 14910.51 268.72 o 15 5 0 6489.22 6166.16 131.16 o 16 5 0 688.43 546.56 41.92 o 17 5 0 125.39 177.77 35.49 o 18 5 0 2699.74 3035.63 86.24 o 19 5 0 11794.34 11266.82 209.39 o 20 5 0 2516.16 2613.01 85.98 o 21 5 0 13479.70 13355.03 284.34 o 22 5 0 235.03 251.95 116.81 o 23 5 0 782.98 680.12 131.05 o 24 5 0 219.06 137.21 93.28 o 25 5 0 9959.03 10324.77 320.64 o 0 6 0 42838.23 42358.96 404.37 o 1 6 0 721.58 638.43 20.22 o 2 6 0 9686.21 9154.45 80.07 o 3 6 0 9655.41 10926.24 110.39 o 4 6 0 24104.32 24075.97 212.58 o 5 6 0 36.28 260.67 28.79 o 6 6 0 77998.95 76738.55 788.81 o 7 6 0 6106.83 6120.20 196.65 o 8 6 0 3677.67 3144.04 73.00 o 9 6 0 1861.41 1572.44 37.93 o 10 6 0 10022.02 9827.56 127.87 o 11 6 0 3677.94 3028.00 65.03 o 12 6 0 25622.46 24800.47 283.25 o 13 6 0 7486.87 7065.28 116.38 o 14 6 0 52.34 55.02 24.43 o 15 6 0 2415.12 2366.20 79.72 o 16 6 0 5378.88 5735.06 111.95 o 17 6 0 20349.13 19262.93 265.44 o 18 6 0 1799.50 2031.53 86.54 o 19 6 0 2025.54 1838.11 85.86 o 20 6 0 147.82 88.33 43.75 o 21 6 0 2140.07 1762.57 88.86 o 22 6 0 1.99 -9.03 44.27 o 23 6 0 13326.42 13162.47 376.27 o 24 6 0 35.59 43.65 77.47 o 1 7 0 1899.56 2070.25 30.86 o 2 7 0 59798.45 60978.89 509.50 o 3 7 0 3.77 22.38 10.40 o 4 7 0 24404.15 24316.55 263.15 o 5 7 0 352.74 263.74 26.42 o 6 7 0 13586.68 14345.02 212.08 o 7 7 0 6522.43 6060.00 98.05 o 8 7 0 16419.36 16453.22 240.53 o 9 7 0 27507.30 27647.51 338.29 o 10 7 0 14728.90 14381.12 218.70 o 11 7 0 344.81 440.22 28.32 o 12 7 0 2013.42 2094.91 64.20 o 13 7 0 9.25 -24.28 20.57 o 14 7 0 6362.71 6847.03 158.31 o 15 7 0 12098.46 12787.28 186.02 o 16 7 0 292.13 355.26 45.10 o 17 7 0 15.91 42.51 39.35 o 18 7 0 5.26 34.11 39.75 o 19 7 0 13861.65 13357.80 242.05 o 20 7 0 1060.79 1084.56 71.97 o 21 7 0 6454.06 5892.31 152.16 o 22 7 0 981.70 916.22 92.73 o 23 7 0 275.17 344.35 70.42 o 24 7 0 115.02 13.33 60.77 o 0 8 0 33251.57 31325.77 362.81 o 1 8 0 7251.86 7372.09 76.67 o 2 8 0 4135.09 3204.67 43.06 o 3 8 0 998.16 1089.18 27.14 o 4 8 0 9326.86 9409.51 117.16 o 5 8 0 1896.02 2230.95 82.92 o 6 8 0 28836.07 27831.03 380.02 o 7 8 0 3812.30 3940.58 92.53 o 8 8 0 7889.07 7940.64 122.47 o 9 8 0 3287.18 3459.93 81.29 o 10 8 0 1844.48 2296.04 68.22 o 11 8 0 16424.97 15440.68 236.89 o 12 8 0 8405.77 7768.02 146.38 o 13 8 0 126.98 75.86 32.97 o 14 8 0 4698.07 4645.82 148.59 o 15 8 0 1932.68 2139.65 80.30 o 16 8 0 3157.86 3665.69 106.26 o 17 8 0 26417.97 25391.41 384.29 o 18 8 0 2527.30 2678.65 101.16 o 19 8 0 406.02 430.25 54.03 o 20 8 0 53.48 56.94 43.22 o 21 8 0 4102.65 4130.09 126.55 o 22 8 0 395.02 431.63 58.49 o 23 8 0 2303.21 2219.48 123.82 o 24 8 0 0.69 -78.03 45.84 o 1 9 0 2290.75 2287.15 44.26 o 2 9 0 31892.38 29939.50 297.91 o 3 9 0 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10 0 3483.37 3156.86 110.32 o 12 10 0 7253.08 7350.66 134.93 o 13 10 0 8490.17 8352.38 236.09 o 14 10 0 1040.39 853.08 51.05 o 15 10 0 48.76 68.51 35.33 o 16 10 0 8621.79 9592.19 186.78 o 17 10 0 10807.40 10950.64 207.64 o 18 10 0 1431.55 1285.08 75.32 o 19 10 0 4267.67 4676.43 131.92 o 20 10 0 548.40 493.20 57.26 o 21 10 0 2460.76 2540.41 105.57 o 22 10 0 138.23 46.93 46.55 o 23 10 0 4024.31 4379.98 139.91 o 1 11 0 1963.10 2132.42 37.65 o 2 11 0 4945.10 4667.49 57.56 o 3 11 0 1534.91 1458.84 35.33 o 4 11 0 21389.71 20589.87 191.23 o 5 11 0 3778.00 4399.18 67.92 o 6 11 0 4111.37 4292.77 55.54 o 7 11 0 541.83 429.56 28.98 o 8 11 0 10049.61 10239.91 139.66 o 9 11 0 7270.09 7540.84 146.65 o 10 11 0 2340.43 2351.27 66.25 o 11 11 0 3004.57 2798.39 75.43 o 12 11 0 832.70 830.16 47.59 o 13 11 0 14364.61 14308.47 212.88 o 14 11 0 8777.61 8233.11 147.32 o 15 11 0 12544.91 11879.44 192.31 o 16 11 0 4768.23 4433.08 108.96 o 17 11 0 5551.57 5316.80 122.66 o 18 11 0 3308.96 3211.03 96.96 o 19 11 0 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5777.80 96.24 o 8 13 0 8283.75 8605.03 114.00 o 9 13 0 8247.32 8642.55 129.35 o 10 13 0 401.53 291.61 34.78 o 11 13 0 381.35 300.05 35.32 o 12 13 0 282.76 314.91 38.11 o 13 13 0 7241.64 7447.83 137.48 o 14 13 0 4952.78 5019.32 123.03 o 15 13 0 11047.26 10855.30 184.33 o 16 13 0 67.08 43.09 54.59 o 17 13 0 4543.44 4679.19 136.89 o 18 13 0 1440.50 1263.91 82.97 o 19 13 0 3452.32 3787.12 129.02 o 20 13 0 31.56 6.32 50.51 o 0 14 0 1824.43 1839.04 62.94 o 1 14 0 283.54 247.80 27.32 o 2 14 0 1521.41 1459.10 43.59 o 3 14 0 5085.16 4726.83 76.53 o 4 14 0 174.95 288.48 21.80 o 5 14 0 3154.92 2693.00 63.13 o 6 14 0 5018.85 4966.10 86.69 o 7 14 0 8340.53 7843.70 119.50 o 8 14 0 1480.22 1214.72 45.40 o 9 14 0 54.79 -10.12 24.20 o 10 14 0 430.83 420.61 38.76 o 11 14 0 2765.54 3099.93 100.26 o 12 14 0 3318.83 3222.79 104.75 o 13 14 0 9390.34 9731.35 194.57 o 14 14 0 25.70 72.18 51.64 o 15 14 0 21.26 20.09 44.74 o 16 14 0 1173.99 958.58 75.14 o 17 14 0 7331.67 7108.70 171.53 o 18 14 0 87.54 208.23 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