#------------------------------------------------------------------------------ #$Date: 2022-07-23 07:25:38 +0300 (Sat, 23 Jul 2022) $ #$Revision: 276906 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/73/1567380.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_1567380 _cell_angle_alpha 90.000 _cell_angle_beta 118.095 _cell_angle_gamma 90.000 _cell_length_a 35.8322 _cell_length_b 10.2608 _cell_length_c 22.0343 _exptl_crystal_F_000 3552.00 _reflns_d_resolution_high 0.7774 _cod_data_source_file wm4168Isup2.hkl _cod_data_source_block I _shelx_title ' mo_jr15_0m_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 864.37 _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 2 0 0 563.96 -139.34 139.34 o 4 0 0 747137.19 700206.19 10532.90 o 6 0 0 61058.35 58109.11 835.08 o 8 0 0 118696.24 112517.48 1252.96 o 10 0 0 5052.17 3419.41 160.07 o 12 0 0 153650.12 155928.19 1748.94 o 14 0 0 77648.30 78358.52 1010.89 o 16 0 0 32449.92 30320.98 582.46 o 18 0 0 70094.21 73516.70 1070.30 o 20 0 0 103646.41 107364.91 1661.30 o 22 0 0 72892.50 76592.09 1316.89 o 24 0 0 81737.52 88102.17 1580.07 o 26 0 0 19193.57 20770.46 894.40 o 28 0 0 17271.69 19081.46 912.07 o 30 0 0 50345.36 52097.43 1173.73 o 32 0 0 33624.06 39120.15 1068.58 o 34 0 0 52034.76 53072.29 2172.06 o 36 0 0 16743.56 18441.18 980.97 o 38 0 0 37964.99 38245.03 1724.00 o 40 0 0 4701.91 4361.94 649.57 o 1 1 0 165653.52 172653.02 1264.65 o 3 1 0 81397.46 82570.62 615.72 o 5 1 0 73848.26 75923.36 610.19 o 7 1 0 3362.85 4129.83 93.68 o 9 1 0 270722.34 284542.16 2130.41 o 11 1 0 155032.47 162568.84 1307.28 o 13 1 0 67142.50 62386.14 583.00 o 15 1 0 48810.80 45841.83 515.82 o 17 1 0 103834.34 97817.95 1063.99 o 19 1 0 5793.63 6108.71 220.53 o 21 1 0 144206.56 144644.55 1538.18 o 23 1 0 11791.38 11205.49 348.96 o 25 1 0 46509.41 48580.38 747.26 o 27 1 0 5697.03 5384.31 286.18 o 29 1 0 35661.16 36434.24 662.64 o 31 1 0 485.68 368.03 222.52 o 33 1 0 24161.96 25280.49 665.21 o 35 1 0 384.44 354.64 296.65 o 37 1 0 9850.78 9548.19 653.92 o 39 1 0 2003.49 1994.96 391.66 o 0 2 0 40428.67 41448.12 427.75 o 2 2 0 36173.70 38096.83 294.98 o 4 2 0 262.36 103.76 47.29 o 6 2 0 4631.29 4734.87 98.90 o 8 2 0 35742.93 38011.91 348.82 o 10 2 0 5409.80 5140.19 132.11 o 12 2 0 2590.29 2688.86 105.03 o 14 2 0 78.11 -25.50 85.87 o 16 2 0 165.84 210.49 112.81 o 18 2 0 27038.86 26744.39 417.67 o 20 2 0 389.93 174.45 147.69 o 22 2 0 14.05 90.42 146.89 o 24 2 0 3371.88 3228.58 238.61 o 26 2 0 189.55 403.51 268.54 o 28 2 0 6602.20 6494.24 316.90 o 30 2 0 4545.83 4031.69 303.76 o 32 2 0 1617.70 1424.19 285.68 o 34 2 0 1712.72 1120.97 347.59 o 36 2 0 57.01 1020.09 418.13 o 38 2 0 3219.69 3602.09 444.79 o 40 2 0 2883.27 3483.82 453.86 o 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17548.93 17560.10 324.91 o 20 4 0 82851.45 85315.21 940.91 o 22 4 0 1735.88 1038.72 162.60 o 24 4 0 55532.50 55372.40 760.32 o 26 4 0 28107.77 26991.61 539.48 o 28 4 0 38290.81 35493.45 680.03 o 30 4 0 36010.57 33177.91 700.51 o 32 4 0 41780.25 39543.43 878.86 o 34 4 0 51190.24 53495.52 1136.60 o 36 4 0 12707.31 12891.97 760.47 o 38 4 0 42625.64 46126.69 1328.30 o 1 5 0 67491.73 69616.27 599.02 o 3 5 0 10752.23 9921.88 172.48 o 5 5 0 38059.65 37741.04 401.68 o 7 5 0 240.67 103.90 83.95 o 9 5 0 46059.93 45446.13 483.79 o 11 5 0 27515.56 27945.60 367.33 o 13 5 0 12068.04 11597.42 251.10 o 15 5 0 6155.69 5560.79 189.65 o 17 5 0 8077.58 7562.88 234.87 o 19 5 0 462.92 439.39 160.50 o 21 5 0 25925.07 25875.44 450.88 o 23 5 0 292.91 82.33 156.82 o 25 5 0 41955.16 43048.70 647.62 o 27 5 0 425.57 416.24 221.70 o 29 5 0 21934.73 20868.64 635.28 o 31 5 0 3.11 -302.18 302.18 o 33 5 0 12244.41 9700.18 838.66 o 35 5 0 509.15 79.26 340.51 o 37 5 0 10211.29 9422.46 627.52 o 0 6 0 21965.20 22034.85 432.12 o 2 6 0 36157.05 36299.05 445.82 o 4 6 0 25125.95 24732.71 364.31 o 6 6 0 23631.08 22254.41 323.83 o 8 6 0 9690.56 8731.76 202.16 o 10 6 0 1128.91 756.93 112.55 o 12 6 0 5871.35 5641.28 189.24 o 14 6 0 2004.92 2151.74 153.16 o 16 6 0 7472.79 6833.44 226.81 o 18 6 0 1386.99 1194.31 160.58 o 20 6 0 6342.71 6026.43 247.90 o 22 6 0 399.92 -82.45 182.72 o 24 6 0 9576.86 10465.30 368.38 o 26 6 0 1602.07 1592.27 279.09 o 28 6 0 11008.84 10085.70 405.40 o 30 6 0 2123.81 1952.36 357.70 o 32 6 0 5112.23 3745.26 436.33 o 34 6 0 5365.35 3824.46 536.20 o 36 6 0 1024.09 498.84 372.60 o 1 7 0 48781.75 48469.05 531.36 o 3 7 0 60304.78 59498.82 638.76 o 5 7 0 23535.46 23662.50 347.01 o 7 7 0 67450.72 67000.95 722.87 o 9 7 0 12282.90 12019.22 273.78 o 11 7 0 34251.88 33157.23 459.09 o 13 7 0 70476.84 70042.08 797.50 o 15 7 0 42139.66 42326.92 587.98 o 17 7 0 132455.06 136979.67 1466.47 o 19 7 0 35270.61 34527.72 546.26 o 21 7 0 88886.37 93233.66 1156.10 o 23 7 0 3625.52 3191.10 348.07 o 25 7 0 72631.67 77394.41 1134.14 o 27 7 0 211.35 -47.70 278.52 o 29 7 0 53104.34 54848.38 1070.07 o 31 7 0 813.11 494.15 340.16 o 33 7 0 36925.58 35196.94 946.40 o 0 8 0 17549.11 18058.65 551.77 o 2 8 0 7441.19 7281.81 225.58 o 4 8 0 53076.95 52039.44 600.36 o 6 8 0 7951.95 8361.50 278.61 o 8 8 0 114682.75 113650.65 1160.24 o 10 8 0 367.91 135.45 144.94 o 12 8 0 78337.45 76691.47 891.24 o 14 8 0 5872.21 5241.11 245.85 o 16 8 0 66011.36 66664.72 832.90 o 18 8 0 815.35 557.24 197.70 o 20 8 0 31923.84 31644.84 597.01 o 22 8 0 6004.38 5752.07 322.05 o 24 8 0 36383.37 36957.25 730.94 o 26 8 0 26609.61 28306.04 734.55 o 28 8 0 40124.19 42924.24 935.01 o 30 8 0 19319.08 19589.56 731.18 o 32 8 0 29386.76 29293.72 850.25 o 1 9 0 380.40 373.37 166.15 o 3 9 0 216.53 -53.19 158.36 o 5 9 0 9804.74 9591.87 306.87 o 7 9 0 925.56 782.19 170.27 o 9 9 0 95.12 63.94 162.33 o 11 9 0 893.36 645.08 186.79 o 13 9 0 219.93 90.74 183.53 o 15 9 0 78.36 352.82 199.71 o 17 9 0 397.91 468.92 213.04 o 19 9 0 10305.00 10155.01 387.38 o 21 9 0 151.31 47.64 224.96 o 23 9 0 13958.66 14128.89 488.85 o 25 9 0 3103.85 2370.35 342.66 o 27 9 0 1311.11 1011.96 349.16 o 29 9 0 5465.66 5217.84 442.71 o 0 10 0 114723.36 118683.61 2195.59 o 2 10 0 42.85 4.02 201.71 o 4 10 0 56250.18 58975.01 843.89 o 6 10 0 2305.96 1967.46 266.29 o 8 10 0 32634.12 33739.28 608.90 o 10 10 0 2583.09 2713.55 244.08 o 12 10 0 10555.79 10481.56 361.23 o 14 10 0 10811.60 9812.23 385.11 o 16 10 0 7879.13 8012.00 374.63 o 18 10 0 9401.24 9842.72 404.31 o 20 10 0 4599.57 3989.09 336.01 o 22 10 0 8919.67 8829.05 432.79 o 24 10 0 6627.51 5584.43 418.56 o 26 10 0 2375.58 2100.90 359.01 o 1 11 0 37196.06 37413.42 716.85 o 3 11 0 25865.92 28446.19 658.86 o 5 11 0 71893.66 74567.61 1125.57 o 7 11 0 16375.73 15859.02 475.02 o 9 11 0 48821.45 47430.70 810.79 o 11 11 0 11199.51 10352.14 416.09 o 13 11 0 45708.11 46115.65 871.20 o 15 11 0 13249.92 13155.13 526.72 o 17 11 0 51130.74 54215.96 999.50 o 19 11 0 2489.77 1923.28 404.21 o 21 11 0 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