#------------------------------------------------------------------------------ #$Date: 2022-01-07 01:04:59 +0200 (Fri, 07 Jan 2022) $ #$Revision: 271898 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243976.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_2243976 _cell_angle_alpha 90.000 _cell_angle_beta 109.727 _cell_angle_gamma 90.000 _cell_length_a 23.6469 _cell_length_b 21.1227 _cell_length_c 16.8132 _exptl_crystal_F_000 4304.00 _reflns_d_resolution_high 0.7679 _cod_data_source_file vm22561sup2.hkl _cod_data_source_block 1 _shelx_title ' s1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 971.69 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 29873.23 33753.60 830.49 o 6 0 0 9402.68 6736.82 221.57 o 8 0 0 917087.44 843943.75 17993.60 o 10 0 0 129803.27 120647.49 2784.15 o 12 0 0 63939.11 68149.55 1560.26 o 14 0 0 198619.25 190271.80 4156.36 o 16 0 0 271076.09 303745.16 8117.07 o 18 0 0 50683.73 47018.76 1325.50 o 20 0 0 19428.12 23031.28 1111.82 o 22 0 0 111455.64 125419.80 4262.13 o 24 0 0 89147.24 114271.01 5006.86 o 26 0 0 28216.06 40821.66 2168.76 o 28 0 0 2342.76 2707.35 1491.00 o 3 1 0 606198.25 524779.56 8479.03 o 5 1 0 470558.06 439582.44 6949.91 o 7 1 0 358781.44 356109.72 5503.17 o 9 1 0 13781.53 16991.34 369.60 o 11 1 0 167973.78 175653.53 3099.24 o 13 1 0 105385.81 107283.23 1725.69 o 15 1 0 23.88 339.92 147.21 o 17 1 0 99372.04 103870.46 1770.81 o 19 1 0 207971.25 234280.12 4264.61 o 21 1 0 87689.69 94838.01 1973.75 o 23 1 0 2036.88 2238.32 329.49 o 25 1 0 21647.25 30353.07 1430.97 o 27 1 0 34420.09 37052.93 3025.25 o 2 2 0 230838.92 216994.92 3965.44 o 4 2 0 44755.90 49646.79 900.39 o 6 2 0 144330.23 149766.92 2521.67 o 8 2 0 227122.48 228652.30 3563.25 o 10 2 0 59211.30 56108.02 1027.13 o 12 2 0 26.58 262.62 111.10 o 14 2 0 6899.87 7074.63 301.34 o 16 2 0 27394.26 30053.57 732.19 o 18 2 0 14994.63 14073.38 498.00 o 20 2 0 1386.56 1045.67 249.07 o 22 2 0 29391.84 34749.38 1119.66 o 24 2 0 42229.46 53257.53 1958.12 o 26 2 0 18772.60 18215.11 1428.79 o 28 2 0 2236.97 5296.62 2811.44 o 1 3 0 12184.16 14839.42 237.99 o 3 3 0 965.28 2005.28 75.81 o 5 3 0 175367.45 190034.00 3188.00 o 7 3 0 123381.59 127853.08 2052.43 o 9 3 0 55411.52 60519.25 1034.94 o 11 3 0 33862.19 36398.60 690.05 o 13 3 0 4384.83 4514.69 227.24 o 15 3 0 5793.11 5358.79 250.97 o 17 3 0 1103.50 1102.01 185.51 o 19 3 0 807.56 1740.78 225.28 o 21 3 0 11844.78 13179.07 616.30 o 23 3 0 28815.01 32465.08 1295.59 o 25 3 0 16568.46 16967.54 945.23 o 27 3 0 6952.39 8776.96 840.98 o 0 4 0 127641.54 137269.70 2817.88 o 2 4 0 13103.01 13612.24 222.77 o 4 4 0 85503.56 90206.99 1485.00 o 6 4 0 280247.94 294703.19 4809.09 o 8 4 0 172727.02 183790.97 2943.48 o 10 4 0 2016.16 2366.57 122.38 o 12 4 0 66229.30 72412.75 1350.89 o 14 4 0 47552.10 49690.34 1048.48 o 16 4 0 23462.93 26001.93 696.93 o 18 4 0 3350.81 3091.78 268.36 o 20 4 0 17698.49 16668.40 719.27 o 22 4 0 25339.75 26339.31 945.36 o 24 4 0 833.57 528.23 318.73 o 26 4 0 5754.54 6360.83 668.53 o 28 4 0 43621.51 53519.67 3643.61 o 1 5 0 108430.66 115860.27 1762.57 o 3 5 0 28185.18 32182.95 512.46 o 5 5 0 181217.77 191527.91 3130.43 o 7 5 0 3476.26 3417.17 132.03 o 9 5 0 208451.30 223957.95 3986.81 o 11 5 0 265203.19 277440.06 4952.99 o 13 5 0 116313.24 126493.83 2179.57 o 15 5 0 940.32 860.64 199.37 o 17 5 0 42036.24 40706.85 907.54 o 19 5 0 65809.15 65282.10 1514.12 o 21 5 0 9853.86 9858.03 464.69 o 23 5 0 19650.85 18577.67 901.43 o 25 5 0 77839.67 76984.47 2732.37 o 27 5 0 47012.37 49277.01 2797.22 o 0 6 0 209213.05 229512.05 4702.34 o 2 6 0 5058.48 5190.35 118.95 o 4 6 0 126376.33 138863.84 2119.15 o 6 6 0 298172.59 309348.41 5054.36 o 8 6 0 224756.72 237540.48 3996.88 o 10 6 0 39743.50 41867.69 739.16 o 12 6 0 13036.75 14112.42 393.24 o 14 6 0 107764.07 110374.40 2114.90 o 16 6 0 65355.58 64121.51 1227.40 o 18 6 0 1968.82 1420.63 253.64 o 20 6 0 12540.23 11599.51 593.75 o 22 6 0 47509.62 50398.13 1535.16 o 24 6 0 24063.89 20039.47 1208.52 o 26 6 0 221.90 -297.26 298.14 o 28 6 0 26587.46 24765.19 4262.28 o 1 7 0 9795.85 11944.85 215.08 o 3 7 0 7380.79 6943.49 164.22 o 5 7 0 8972.10 9533.90 219.26 o 7 7 0 8347.93 9412.99 246.10 o 9 7 0 9534.12 8191.62 278.97 o 11 7 0 43208.69 43622.23 799.67 o 13 7 0 46394.20 47035.28 820.14 o 15 7 0 4641.02 5486.00 290.23 o 17 7 0 8996.77 9735.30 381.24 o 19 7 0 8256.51 8528.63 432.98 o 21 7 0 1353.32 1101.16 274.52 o 23 7 0 2695.94 1988.97 316.40 o 25 7 0 6565.75 7088.77 536.06 o 27 7 0 4390.35 7062.77 908.97 o 0 8 0 7653.04 8216.25 263.61 o 2 8 0 11258.71 11698.88 214.20 o 4 8 0 2076.40 1976.98 90.83 o 6 8 0 2076.73 2592.31 115.08 o 8 8 0 11749.35 12591.47 316.70 o 10 8 0 533.84 624.49 109.81 o 12 8 0 606.34 706.37 157.34 o 14 8 0 123.91 306.56 128.27 o 16 8 0 330.92 512.27 153.84 o 18 8 0 5460.95 5754.58 288.68 o 20 8 0 1810.73 1896.78 261.81 o 22 8 0 2833.96 3209.77 363.00 o 24 8 0 2162.08 1767.32 342.56 o 26 8 0 36.51 -266.96 445.71 o 1 9 0 1710.29 1714.10 95.69 o 3 9 0 103524.45 100074.32 1705.71 o 5 9 0 135071.05 141155.20 2402.25 o 7 9 0 553.22 1220.08 87.69 o 9 9 0 11830.41 12520.34 323.53 o 11 9 0 34892.85 34298.09 648.64 o 13 9 0 11152.12 9899.24 331.08 o 15 9 0 14859.19 13689.51 425.42 o 17 9 0 92457.41 102137.91 2902.81 o 19 9 0 51490.58 50279.50 1454.26 o 21 9 0 9878.33 8599.93 501.49 o 23 9 0 2417.02 2108.17 392.79 o 25 9 0 35049.54 34208.48 2098.12 o 27 9 0 16453.69 14848.16 1265.78 o 0 10 0 126139.82 128277.44 2927.33 o 2 10 0 89330.61 96862.88 1465.06 o 4 10 0 8093.39 7987.63 217.31 o 6 10 0 92598.99 92488.55 1482.97 o 8 10 0 44367.13 47050.75 797.43 o 10 10 0 954.51 982.92 109.36 o 12 10 0 28198.13 27734.62 617.13 o 14 10 0 130171.09 144438.75 2874.46 o 16 10 0 61092.73 59365.18 1248.95 o 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1050.75 o 24 12 0 2647.06 2952.85 658.85 o 26 12 0 566.51 2463.06 1131.45 o 1 13 0 25067.52 26208.55 477.92 o 3 13 0 78687.98 77765.34 1203.34 o 5 13 0 47899.72 48630.17 810.40 o 7 13 0 5653.60 3940.70 231.74 o 9 13 0 198.15 462.82 116.91 o 11 13 0 7575.88 10150.95 455.00 o 13 13 0 15637.96 16515.02 485.49 o 15 13 0 4133.60 3291.57 231.61 o 17 13 0 3523.27 3579.83 306.16 o 19 13 0 2102.52 1416.40 390.94 o 21 13 0 3159.37 3090.96 466.52 o 23 13 0 3006.76 2169.87 528.03 o 25 13 0 128.06 1254.41 677.32 o 0 14 0 213907.94 205689.34 4682.29 o 2 14 0 103922.50 103148.65 1546.79 o 4 14 0 2890.38 2751.84 135.73 o 6 14 0 37559.68 39991.30 764.35 o 8 14 0 102279.36 102530.28 1756.53 o 10 14 0 23079.57 19946.51 476.19 o 12 14 0 500.54 312.05 139.72 o 14 14 0 49438.19 54010.36 1420.41 o 16 14 0 55182.78 64584.14 1973.74 o 18 14 0 11095.88 12565.05 859.57 o 20 14 0 4221.58 4036.23 521.52 o 22 14 0 23554.48 29280.20 1870.54 o 24 14 0 19552.22 29976.20 2261.36 o 1 15 0 23829.58 22995.98 450.82 o 3 15 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