#------------------------------------------------------------------------------ #$Date: 2021-09-11 04:56:19 +0300 (Sat, 11 Sep 2021) $ #$Revision: 269097 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022443.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_2022443 _cell_angle_alpha 90.000 _cell_angle_beta 104.650 _cell_angle_gamma 90.000 _cell_length_a 26.1342 _cell_length_b 7.4435 _cell_length_c 14.7320 _exptl_crystal_F_000 1872.00 _reflns_d_resolution_high 0.7489 _cod_data_source_file vp30216sup7.hkl _cod_data_source_block 6 _shelx_title ' mo_D8_4516_26Aug20_AJP3_0m_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 698.19 _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 129628.03 129812.24 2050.50 o 6 0 0 3560.26 3481.76 135.39 o 8 0 0 185784.11 187451.50 3361.28 o 10 0 0 67510.82 71027.07 1229.92 o 12 0 0 222274.39 222798.19 3648.90 o 14 0 0 575.79 756.89 74.00 o 16 0 0 34905.04 33943.70 614.67 o 18 0 0 527.68 596.74 62.61 o 20 0 0 8103.89 8224.34 254.16 o 22 0 0 496.79 580.18 69.88 o 24 0 0 3192.71 3085.56 156.48 o 26 0 0 3969.09 3947.44 184.26 o 28 0 0 7378.02 7370.33 258.34 o 30 0 0 3503.70 3626.34 172.25 o 32 0 0 28952.34 28064.65 915.30 o 1 1 0 25463.59 25439.18 362.54 o 3 1 0 6208.72 5993.04 216.15 o 5 1 0 46591.15 46348.98 580.20 o 7 1 0 154157.81 153449.05 2101.18 o 9 1 0 41096.14 41958.40 481.98 o 11 1 0 54311.18 55412.26 632.04 o 13 1 0 423.29 628.99 31.52 o 15 1 0 37493.36 37113.21 456.85 o 17 1 0 29244.66 28560.20 377.62 o 19 1 0 1018.33 1320.58 71.06 o 21 1 0 31064.58 31089.91 445.16 o 23 1 0 7964.13 8181.85 182.85 o 25 1 0 31432.00 30521.14 490.91 o 27 1 0 25.57 60.89 46.57 o 29 1 0 6414.41 6684.88 190.98 o 31 1 0 1014.60 899.79 102.63 o 33 1 0 7974.95 8176.71 274.86 o 0 2 0 13200.90 13480.20 311.18 o 2 2 0 2634.35 3016.01 81.04 o 4 2 0 164928.79 160808.33 1818.18 o 6 2 0 3032.34 3164.36 80.98 o 8 2 0 26550.80 25921.87 376.14 o 10 2 0 27638.14 26995.45 376.26 o 12 2 0 29983.32 30097.99 395.08 o 14 2 0 83299.65 84663.90 981.42 o 16 2 0 40634.93 40273.39 564.63 o 18 2 0 77277.97 75210.09 983.29 o 20 2 0 2234.55 2214.09 91.03 o 22 2 0 23357.19 23028.59 394.46 o 24 2 0 16197.49 15933.94 314.06 o 26 2 0 36942.55 36349.96 544.46 o 28 2 0 1597.88 1623.24 101.00 o 30 2 0 24475.14 24445.65 453.36 o 32 2 0 241.66 319.43 105.15 o 1 3 0 11069.18 11361.88 207.84 o 3 3 0 535.47 695.67 48.28 o 5 3 0 231.46 463.73 32.81 o 7 3 0 1843.06 2675.12 74.22 o 9 3 0 15827.59 16367.98 258.12 o 11 3 0 34916.79 36587.74 473.67 o 13 3 0 10479.15 10226.82 191.53 o 15 3 0 10903.54 11247.32 206.01 o 17 3 0 15629.02 15977.22 285.46 o 19 3 0 122.52 200.08 49.12 o 21 3 0 6508.07 6567.47 202.88 o 23 3 0 2318.56 2437.09 118.68 o 25 3 0 12562.47 12589.48 298.78 o 27 3 0 133.22 90.04 50.14 o 29 3 0 4336.45 4184.22 159.34 o 31 3 0 28.48 313.24 88.51 o 0 4 0 144.20 337.76 70.96 o 2 4 0 8658.21 8777.15 171.83 o 4 4 0 1643.27 1442.75 58.92 o 6 4 0 16569.54 16312.78 255.86 o 8 4 0 2236.83 2553.11 77.24 o 10 4 0 115647.80 111713.36 1221.41 o 12 4 0 9308.46 9359.16 182.48 o 14 4 0 93928.39 91396.88 1030.36 o 16 4 0 684.85 773.53 57.21 o 18 4 0 74305.05 74251.42 982.42 o 20 4 0 40407.74 39299.56 584.41 o 22 4 0 105141.74 105099.25 1424.66 o 24 4 0 16748.08 16384.86 339.23 o 26 4 0 37760.53 36635.74 583.48 o 28 4 0 5114.05 5018.10 180.76 o 30 4 0 25785.61 25043.07 493.84 o 1 5 0 66731.12 68220.75 828.74 o 3 5 0 63300.06 62332.08 768.68 o 5 5 0 26487.87 25214.10 373.03 o 7 5 0 64448.75 63399.01 751.12 o 9 5 0 883.78 1044.81 58.83 o 11 5 0 39836.93 39727.55 517.06 o 13 5 0 1392.28 1606.49 72.46 o 15 5 0 38113.93 36371.52 486.87 o 17 5 0 5119.89 5083.54 146.73 o 19 5 0 1428.03 1575.41 99.48 o 21 5 0 1264.60 1272.69 95.16 o 23 5 0 3767.84 3593.98 129.36 o 25 5 0 19024.01 18104.74 365.25 o 27 5 0 5011.29 4724.45 192.56 o 29 5 0 2086.65 2615.77 304.71 o 0 6 0 79889.45 77650.53 1422.29 o 2 6 0 10767.08 10677.37 220.41 o 4 6 0 99451.66 99089.94 1182.41 o 6 6 0 566.03 853.42 64.96 o 8 6 0 80094.50 78286.54 895.00 o 10 6 0 1162.93 1399.84 75.06 o 12 6 0 19315.24 19574.47 327.07 o 14 6 0 195.24 124.65 38.34 o 16 6 0 18109.29 17708.94 297.78 o 18 6 0 4.15 92.02 36.62 o 20 6 0 552.59 540.12 66.48 o 22 6 0 648.96 888.66 72.91 o 24 6 0 7.24 -31.22 66.69 o 26 6 0 2540.09 2291.29 174.03 o 1 7 0 3781.57 3767.26 134.70 o 3 7 0 3244.77 3240.11 117.07 o 5 7 0 7559.93 7402.19 181.88 o 7 7 0 73.23 128.70 36.34 o 9 7 0 3531.64 3554.50 125.96 o 11 7 0 192.39 221.62 63.84 o 13 7 0 6818.69 6834.04 180.87 o 15 7 0 93.70 124.07 46.70 o 17 7 0 8209.61 8003.03 172.60 o 19 7 0 320.15 201.24 56.60 o 21 7 0 3083.64 3360.97 147.88 o 23 7 0 4080.11 4136.53 237.24 o 0 8 0 42593.73 42110.17 871.42 o 2 8 0 74.80 -41.61 42.77 o 4 8 0 26409.16 26018.53 416.94 o 6 8 0 94.24 121.57 45.58 o 8 8 0 31056.76 30294.72 472.59 o 10 8 0 329.21 307.62 55.59 o 12 8 0 11081.28 11144.35 234.73 o 14 8 0 90.30 103.24 59.50 o 16 8 0 2435.13 2543.92 117.58 o 18 8 0 449.34 531.19 92.19 o 20 8 0 2082.51 2625.98 591.72 o 1 9 0 956.37 908.39 91.61 o 3 9 0 1757.70 1737.70 113.65 o 5 9 0 624.56 524.36 81.44 o 7 9 0 8807.60 8830.99 279.27 o 9 9 0 11053.72 10871.41 320.16 o 11 9 0 4141.61 4309.71 187.30 o 13 9 0 6220.99 5723.67 203.59 o -33 1 1 1637.44 1367.47 138.63 o -31 1 1 7.37 31.09 61.32 o -29 1 1 12419.65 12379.70 311.09 o -27 1 1 137.23 186.70 48.61 o -25 1 1 33255.80 33086.59 554.06 o -23 1 1 4.43 110.47 33.50 o -21 1 1 67545.45 66621.29 751.19 o -19 1 1 6772.85 7063.39 155.99 o -17 1 1 145773.33 140775.09 1691.73 o -15 1 1 5117.23 5230.62 122.64 o -13 1 1 184849.74 186414.99 2259.27 o -11 1 1 25300.10 26697.90 372.37 o -9 1 1 414354.30 406745.58 5386.07 o -7 1 1 1514.77 1688.31 43.45 o -5 1 1 169514.61 163221.87 1738.43 o -3 1 1 86.29 195.62 14.20 o 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40290.93 494.80 o -8 2 1 8359.68 8288.69 141.44 o -6 2 1 58852.84 57243.92 656.39 o -4 2 1 34871.26 35167.32 403.46 o -2 2 1 128099.54 127837.49 1273.71 o 0 2 1 67336.76 66029.59 680.29 o 2 2 1 100083.64 99095.41 1037.62 o 4 2 1 50894.64 49424.12 569.50 o 6 2 1 130444.39 130746.58 1427.16 o 8 2 1 82954.46 83833.23 938.01 o 10 2 1 567.00 795.21 45.22 o 12 2 1 57720.38 59477.11 714.51 o 14 2 1 13554.77 13347.70 225.61 o 16 2 1 109913.83 109476.08 1209.75 o 18 2 1 14.77 88.86 26.06 o 20 2 1 10168.52 9922.82 204.08 o 22 2 1 10835.61 10770.37 237.16 o 24 2 1 27756.91 27484.24 428.90 o 26 2 1 8495.36 8151.67 189.45 o 28 2 1 8142.00 8225.25 213.58 o 30 2 1 9892.32 9602.62 275.23 o 32 2 1 1223.75 1261.02 213.34 o -31 3 1 44605.61 42976.34 1229.14 o -29 3 1 13396.34 12730.12 310.66 o -27 3 1 52228.41 52177.87 777.40 o -25 3 1 10647.31 10663.58 270.05 o -23 3 1 26563.42 26448.26 506.45 o -21 3 1 3058.64 2959.65 132.82 o -19 3 1 37468.83 36586.03 640.56 o -17 3 1 49.33 122.63 27.70 o -15 3 1 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22368.05 352.10 o -8 6 1 31796.20 31101.66 461.25 o -6 6 1 22923.05 23787.21 360.73 o -4 6 1 10458.98 10231.10 201.76 o -2 6 1 26770.27 26539.02 393.66 o 0 6 1 129.69 201.86 37.84 o 2 6 1 28927.64 29082.53 440.24 o 4 6 1 19884.10 19911.11 320.36 o 6 6 1 1935.72 2198.03 89.35 o 8 6 1 6193.73 6011.66 159.53 o 10 6 1 336.64 434.78 71.00 o 12 6 1 4767.27 4466.50 133.38 o 14 6 1 212.86 459.11 44.81 o 16 6 1 5820.43 6068.79 162.11 o 18 6 1 6599.83 6107.64 150.32 o 20 6 1 2622.20 2743.69 114.08 o 22 6 1 13925.79 13953.44 285.08 o 24 6 1 1672.48 1592.05 124.34 o 26 6 1 16916.25 15691.54 420.22 o -23 7 1 6106.41 6139.12 209.84 o -21 7 1 22348.35 21749.61 427.64 o -19 7 1 11254.75 10701.75 260.05 o -17 7 1 53043.85 51592.78 667.21 o -15 7 1 564.05 540.55 57.70 o -13 7 1 59682.25 60042.71 779.03 o -11 7 1 2340.03 2519.31 112.27 o -9 7 1 118261.07 116465.56 1406.19 o -7 7 1 805.86 905.34 73.04 o -5 7 1 54290.49 54372.36 694.06 o -3 7 1 1570.93 1675.69 95.54 o -1 7 1 50633.30 51038.06 685.20 o 1 7 1 8165.95 8210.25 195.67 o 3 7 1 13288.02 13697.78 283.42 o 5 7 1 2775.80 2855.28 116.98 o 7 7 1 1614.33 1730.42 97.47 o 9 7 1 138.81 151.62 47.74 o 11 7 1 353.79 409.23 57.91 o 13 7 1 437.29 498.19 58.11 o 15 7 1 8775.86 8682.76 222.53 o 17 7 1 2970.54 3177.21 101.63 o 19 7 1 10740.12 10294.33 239.87 o 21 7 1 1856.25 1776.31 129.21 o 23 7 1 39327.77 36979.64 675.32 o -20 8 1 1393.39 1264.88 139.75 o -18 8 1 2582.88 2950.18 146.55 o -16 8 1 4780.00 5197.81 216.48 o -14 8 1 144.69 375.75 74.84 o -12 8 1 98.43 134.95 57.33 o -10 8 1 1984.75 1979.42 107.92 o -8 8 1 31.61 21.12 47.59 o -6 8 1 3856.24 3821.24 137.26 o -4 8 1 3974.33 4020.95 145.27 o -2 8 1 24035.69 24239.42 451.18 o 0 8 1 24850.33 24040.42 425.13 o 2 8 1 12496.72 12689.23 282.34 o 4 8 1 5507.32 5462.87 171.77 o 6 8 1 16725.29 16496.80 297.76 o 8 8 1 42388.00 44036.13 598.09 o 10 8 1 4813.35 4904.77 150.48 o 12 8 1 22249.00 21472.42 367.36 o 14 8 1 10079.00 9438.35 206.74 o 16 8 1 26656.30 26195.32 415.83 o 18 8 1 77.60 63.81 103.75 o -13 9 1 2533.64 2791.32 170.15 o -11 9 1 2.96 109.26 79.95 o -9 9 1 71.14 119.51 92.03 o -7 9 1 6284.20 6492.46 211.56 o -5 9 1 2914.81 2938.88 141.02 o -3 9 1 1586.42 1656.76 116.38 o -1 9 1 807.92 970.96 92.09 o 1 9 1 11108.78 10711.91 249.29 o 3 9 1 1700.61 1684.40 114.42 o 5 9 1 15065.47 15267.52 337.65 o 7 9 1 825.19 967.19 100.05 o 9 9 1 16382.08 16892.12 437.91 o 11 9 1 111.54 87.79 83.19 o 13 9 1 10665.10 10388.56 282.56 o -34 0 2 39687.28 39613.24 1213.48 o -32 0 2 3612.60 4012.02 183.20 o -30 0 2 46386.28 45917.67 965.88 o -28 0 2 30685.31 30483.47 649.60 o -26 0 2 108455.26 107962.36 2477.98 o -24 0 2 7715.07 8059.92 332.20 o -22 0 2 123979.62 122196.06 2874.00 o -20 0 2 16181.83 17115.00 558.04 o -18 0 2 208983.75 208557.02 3544.00 o -16 0 2 5434.53 5743.34 213.04 o -14 0 2 205132.77 214899.08 3893.31 o -12 0 2 19161.89 19057.16 462.04 o -10 0 2 44989.71 44831.36 901.24 o -8 0 2 228.73 431.86 48.72 o -6 0 2 1937.16 1905.51 118.33 o 0 0 2 15560.30 15977.26 723.39 o 2 0 2 34459.86 36121.23 1042.84 o 4 0 2 2840.80 2973.72 87.50 o 6 0 2 111510.17 113277.30 1959.47 o 8 0 2 95249.15 98771.91 1745.72 o 10 0 2 256749.94 264918.64 3340.25 o 12 0 2 2565.25 2715.13 106.91 o 14 0 2 277539.47 266309.08 4863.97 o 16 0 2 102709.27 101419.40 1706.82 o 18 0 2 112086.06 109257.65 1845.18 o 20 0 2 17483.60 17506.04 415.83 o 22 0 2 100610.88 101208.57 1896.33 o 24 0 2 55364.84 52487.72 1231.07 o 26 0 2 42432.69 42399.64 1181.77 o 28 0 2 24679.33 24592.04 700.13 o 30 0 2 28936.65 28973.06 1581.80 o 32 0 2 10389.39 10374.68 471.93 o -33 1 2 8856.78 9175.14 325.13 o -31 1 2 264.50 376.83 68.49 o -29 1 2 13691.96 13087.85 314.66 o -27 1 2 599.21 518.12 74.45 o -25 1 2 10987.38 10818.12 232.06 o -23 1 2 8243.09 8063.62 175.23 o -21 1 2 10863.08 10961.95 211.06 o -19 1 2 22951.05 22760.23 357.64 o -17 1 2 2627.70 2735.51 92.13 o -15 1 2 19483.90 19409.14 307.94 o -13 1 2 2890.14 2951.55 86.54 o -11 1 2 102336.36 101377.81 1231.18 o -9 1 2 10807.74 11085.36 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