#------------------------------------------------------------------------------ #$Date: 2020-04-04 08:04:40 +0300 (Sat, 04 Apr 2020) $ #$Revision: 250123 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/33/2243339.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_2243339 _cell_angle_alpha 90.000 _cell_angle_beta 100.241 _cell_angle_gamma 90.000 _cell_length_a 26.6519 _cell_length_b 8.3070 _cell_length_c 9.7852 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.5742 _cod_data_source_file mw21561sup2.hkl _cod_data_source_block 1 _shelx_title ' cmdx044abs2_a.res in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 498.35 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' '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 4 0 0 184047.28 191432.84 2936.57 o 6 0 0 10385.02 12671.26 300.91 o 8 0 0 76583.12 87330.90 1573.21 o 10 0 0 43560.25 47158.19 928.74 o 12 0 0 7474.46 8481.97 306.51 o 14 0 0 43471.38 45676.54 1318.54 o 16 0 0 34177.49 34875.10 1048.92 o 18 0 0 48297.02 50264.72 1473.70 o 20 0 0 43879.28 46395.61 1391.51 o 22 0 0 30275.86 33282.60 1061.13 o 24 0 0 45098.99 42645.32 1293.32 o 26 0 0 9223.27 8815.88 389.51 o 28 0 0 20144.59 18172.96 497.14 o 30 0 0 244.62 144.55 59.80 o 32 0 0 7823.76 7607.38 226.02 o 34 0 0 1953.02 1858.90 119.72 o 36 0 0 1992.28 1819.33 129.61 o 38 0 0 8861.63 9558.85 282.14 o 40 0 0 84.67 87.83 90.59 o 42 0 0 6101.45 7157.81 313.89 o 44 0 0 294.84 267.79 109.53 o 3 1 0 82474.25 86840.97 731.40 o 5 1 0 32415.87 35410.15 254.58 o 7 1 0 157202.48 163942.81 1130.47 o 9 1 0 22108.48 22397.06 231.79 o 11 1 0 186950.25 194602.27 1883.00 o 13 1 0 40829.57 43256.75 724.81 o 15 1 0 69350.77 68348.84 939.67 o 17 1 0 27452.90 28587.90 650.91 o 19 1 0 14588.90 14597.38 223.76 o 21 1 0 10170.19 10889.56 250.88 o 23 1 0 2408.00 2330.23 162.28 o 25 1 0 10029.68 10378.78 257.68 o 27 1 0 16087.16 15782.67 483.34 o 29 1 0 3943.30 3855.58 128.52 o 31 1 0 19649.70 18413.14 310.57 o 33 1 0 1001.84 1193.34 76.39 o 35 1 0 15186.53 14312.53 455.45 o 37 1 0 41.46 40.04 60.53 o 39 1 0 8746.87 8477.72 197.41 o 41 1 0 735.00 753.01 85.37 o 43 1 0 1187.08 1108.63 103.09 o 0 2 0 174688.27 189630.58 2059.58 o 4 2 0 156344.66 162973.05 1159.88 o 6 2 0 1855.71 2233.66 34.07 o 8 2 0 46109.96 50268.23 357.78 o 10 2 0 6107.44 6365.21 65.12 o 12 2 0 1511.52 1658.67 35.38 o 14 2 0 24413.98 25220.31 222.14 o 16 2 0 21850.33 21177.18 229.70 o 18 2 0 24615.20 23594.09 544.18 o 20 2 0 28637.86 27859.14 550.41 o 22 2 0 16018.36 15734.54 438.29 o 24 2 0 34472.10 33698.22 970.93 o 26 2 0 8437.15 8735.51 234.34 o 28 2 0 17378.26 15892.83 326.32 o 30 2 0 68.34 98.91 44.02 o 32 2 0 4602.94 4394.50 131.63 o 34 2 0 2100.65 2101.98 88.45 o 36 2 0 914.99 975.65 99.01 o 38 2 0 6809.74 6339.84 191.07 o 40 2 0 60.89 119.50 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12881.19 185.24 o 16 4 0 7624.65 7310.95 124.33 o 18 4 0 12213.64 11959.34 180.03 o 20 4 0 24982.82 23944.16 363.13 o 22 4 0 14657.55 13591.26 234.18 o 24 4 0 22191.40 20007.09 404.36 o 26 4 0 4783.06 4319.68 117.79 o 28 4 0 8851.64 7943.24 163.05 o 30 4 0 100.12 95.27 40.66 o 32 4 0 4229.40 3846.19 172.75 o 34 4 0 1381.33 1427.84 129.60 o 36 4 0 805.52 891.96 109.90 o 38 4 0 4572.74 4789.68 290.34 o 40 4 0 9.98 -15.69 79.39 o 42 4 0 5050.68 5302.39 264.96 o 1 5 0 1488.42 1976.44 66.61 o 3 5 0 16647.66 16219.02 165.99 o 5 5 0 4007.71 4098.15 51.01 o 7 5 0 30625.94 29915.47 299.24 o 9 5 0 10788.56 10665.68 158.27 o 11 5 0 35241.95 34281.63 357.95 o 13 5 0 11360.85 10966.45 172.56 o 15 5 0 30177.85 29203.45 295.48 o 17 5 0 4545.87 4591.11 80.64 o 19 5 0 5119.12 4791.95 85.79 o 21 5 0 4244.58 4026.03 92.46 o 23 5 0 1368.62 1322.44 50.23 o 25 5 0 2028.08 1919.21 81.41 o 27 5 0 6681.67 6366.45 160.08 o 29 5 0 2250.38 2254.01 95.89 o 31 5 0 8680.43 8103.72 230.21 o 33 5 0 414.82 452.81 90.25 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15 7 0 18446.66 17845.80 263.48 o 17 7 0 5894.52 5937.87 127.49 o 19 7 0 3288.29 3090.37 145.35 o 21 7 0 5317.07 4994.11 121.99 o 23 7 0 142.82 192.62 54.71 o 25 7 0 2240.36 2015.30 91.81 o 27 7 0 4384.37 4372.29 143.62 o 29 7 0 3162.57 2950.81 124.02 o 31 7 0 7030.41 7019.81 210.12 o 33 7 0 183.73 213.03 106.56 o 35 7 0 5865.27 6139.16 343.70 o 37 7 0 7.98 -21.90 112.00 o 39 7 0 2933.43 3548.22 391.41 o 0 8 0 33084.35 33298.32 612.76 o 2 8 0 10.62 49.57 28.06 o 4 8 0 22995.29 23209.68 769.26 o 6 8 0 451.62 510.88 55.74 o 8 8 0 6661.36 6803.10 152.47 o 10 8 0 2540.32 2483.84 76.79 o 12 8 0 37.83 47.83 38.58 o 14 8 0 4725.14 4651.42 129.63 o 16 8 0 3896.07 3907.39 121.27 o 18 8 0 7971.68 7762.40 222.50 o 20 8 0 6714.40 6395.40 171.12 o 22 8 0 4768.44 4639.08 155.33 o 24 8 0 7251.01 6929.16 203.55 o 26 8 0 1637.94 1594.64 92.12 o 28 8 0 6845.16 6416.77 210.51 o 30 8 0 191.72 195.63 80.96 o 32 8 0 1371.28 1226.39 137.01 o 34 8 0 978.47 1045.31 179.25 o 36 8 0 551.65 580.51 131.90 o 1 9 0 737.43 819.62 46.88 o 3 9 0 5672.74 5753.86 160.60 o 5 9 0 593.50 735.61 77.02 o 7 9 0 12417.49 12421.78 274.27 o 9 9 0 2692.57 2891.57 176.81 o 11 9 0 14177.01 14069.73 289.03 o 13 9 0 3710.63 3697.26 152.46 o 15 9 0 8060.56 8052.35 189.66 o 17 9 0 3334.01 3343.80 134.80 o 19 9 0 1616.17 1665.91 92.97 o 21 9 0 1985.16 1922.96 99.00 o 23 9 0 249.41 250.34 62.17 o 25 9 0 1981.11 1975.29 116.45 o 27 9 0 2912.92 2893.14 185.35 o 29 9 0 1031.17 1113.96 113.02 o 31 9 0 3097.72 3037.48 198.15 o 33 9 0 108.83 157.78 114.34 o 0 10 0 17333.34 17158.04 556.61 o 2 10 0 6.70 1.02 50.89 o 4 10 0 11242.90 11668.23 305.12 o 6 10 0 442.21 526.65 54.72 o 8 10 0 2904.06 2816.28 128.80 o 10 10 0 2013.55 2103.30 126.24 o 12 10 0 49.80 39.36 57.54 o 14 10 0 3585.15 3664.46 139.89 o 16 10 0 1204.43 1145.61 92.19 o 18 10 0 3207.09 3200.05 140.01 o 20 10 0 3979.32 4268.55 194.62 o 22 10 0 2707.82 2565.66 120.93 o 24 10 0 4306.08 4085.17 231.39 o 26 10 0 943.85 816.65 139.36 o 28 10 0 2285.79 2206.57 147.93 o 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