#------------------------------------------------------------------------------ #$Date: 2018-11-10 05:38:35 +0200 (Sat, 10 Nov 2018) $ #$Revision: 211892 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/27/2242728.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_2242728 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.9238 _cell_length_b 14.0068 _cell_length_c 40.3388 _exptl_crystal_F_000 1856.00 _reflns_d_resolution_high 0.7627 _cod_data_source_file hb7784Isup2.hkl _cod_data_source_block I _shelx_title ' mo_180210ohbasalpy_0m_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 256.51 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '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 2 0 0 5959.60 6518.05 198.11 o 4 0 0 866.46 910.36 45.39 o 6 0 0 8713.06 8629.35 326.36 o 8 0 0 615.20 613.78 79.60 o 1 1 0 13067.34 13224.12 173.35 o 2 1 0 68.61 62.57 8.08 o 3 1 0 219.63 167.72 14.08 o 4 1 0 656.84 677.70 31.35 o 5 1 0 4154.84 4191.09 92.44 o 6 1 0 5669.30 5777.82 177.54 o 7 1 0 15.26 22.35 21.48 o 8 1 0 70.04 16.96 34.03 o 9 1 0 202.54 23.76 82.23 o 0 2 0 295.21 298.33 20.44 o 1 2 0 10170.74 10245.99 150.59 o 2 2 0 390.77 416.07 17.30 o 3 2 0 660.61 714.78 25.89 o 4 2 0 3913.13 3878.17 81.90 o 5 2 0 17.10 14.47 16.04 o 6 2 0 283.06 267.96 36.44 o 7 2 0 636.13 620.49 54.65 o 8 2 0 2.42 -26.36 41.88 o 1 3 0 14753.94 14847.89 214.18 o 2 3 0 3024.15 2961.63 55.13 o 3 3 0 39.76 83.19 9.64 o 4 3 0 1827.06 1686.48 47.93 o 5 3 0 1321.98 1372.41 50.84 o 6 3 0 2725.77 2594.02 128.57 o 7 3 0 160.15 142.05 36.25 o 8 3 0 96.55 50.49 51.01 o 0 4 0 2559.26 2773.33 77.07 o 1 4 0 6504.40 6475.54 101.13 o 2 4 0 65.61 96.21 10.18 o 3 4 0 4261.31 4718.60 88.40 o 4 4 0 4998.09 4808.22 91.43 o 5 4 0 16.02 17.97 15.30 o 6 4 0 25.19 25.39 21.34 o 7 4 0 9.03 13.87 24.38 o 8 4 0 629.59 564.08 74.32 o 1 5 0 382.33 338.36 15.11 o 2 5 0 837.66 1033.61 28.84 o 3 5 0 472.32 636.57 27.30 o 4 5 0 6.21 0.62 9.38 o 5 5 0 372.28 387.39 41.31 o 6 5 0 12.82 15.72 21.25 o 7 5 0 136.82 88.71 48.91 o 8 5 0 145.42 185.44 46.78 o 0 6 0 2710.95 2771.14 100.11 o 1 6 0 2900.27 2875.02 58.00 o 2 6 0 3.15 3.40 6.46 o 3 6 0 16098.13 14993.57 256.98 o 4 6 0 2238.66 2208.67 62.33 o 5 6 0 23.90 48.56 19.74 o 6 6 0 366.64 416.42 52.04 o 7 6 0 925.35 933.26 82.90 o 8 6 0 0.93 31.96 43.66 o 1 7 0 1825.36 1866.80 44.27 o 2 7 0 19147.90 19001.44 285.60 o 3 7 0 474.25 486.91 24.07 o 4 7 0 1939.83 1925.62 59.05 o 5 7 0 590.03 623.98 49.46 o 6 7 0 1002.42 1030.41 88.11 o 7 7 0 171.39 171.74 45.47 o 8 7 0 608.86 758.59 94.86 o 0 8 0 1879.66 1868.23 71.24 o 1 8 0 6.74 1.52 7.40 o 2 8 0 746.68 752.72 28.70 o 3 8 0 670.21 656.69 32.95 o 4 8 0 135.01 176.98 22.54 o 5 8 0 17.88 7.89 18.36 o 6 8 0 33.59 -22.22 23.44 o 7 8 0 414.79 470.70 62.60 o 8 8 0 33.47 -15.59 58.54 o 1 9 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3539.36 81.69 o -3 3 1 5826.10 5904.97 108.18 o -2 3 1 354.67 289.28 16.10 o -1 3 1 5503.50 5777.37 82.20 o 0 3 1 12136.69 12989.55 208.20 o 1 3 1 4876.97 5151.94 84.82 o 2 3 1 382.75 325.41 15.33 o 3 3 1 6334.84 6354.39 104.18 o 4 3 1 3575.01 3686.28 78.34 o 5 3 1 4871.07 4897.52 109.72 o 6 3 1 446.48 429.82 53.94 o 7 3 1 466.12 539.48 53.05 o 8 3 1 203.98 191.78 43.47 o -8 4 1 217.60 309.01 52.52 o -7 4 1 127.22 139.35 34.97 o -6 4 1 299.35 324.48 38.19 o -5 4 1 671.03 670.62 43.70 o -4 4 1 3709.09 3609.46 74.41 o -3 4 1 172.82 145.10 13.50 o -2 4 1 11969.87 11991.93 183.97 o -1 4 1 429.37 399.33 15.67 o 0 4 1 20.30 25.18 6.14 o 1 4 1 610.92 573.20 27.52 o 2 4 1 11785.40 11883.55 183.68 o 3 4 1 246.43 240.05 16.99 o 4 4 1 3693.78 3553.28 74.11 o 5 4 1 631.64 649.64 40.52 o 6 4 1 328.05 388.10 45.48 o 7 4 1 158.09 136.27 32.01 o 8 4 1 202.71 223.34 52.59 o -8 5 1 135.27 77.38 40.93 o -7 5 1 73.85 74.56 41.44 o -6 5 1 296.99 334.87 41.70 o -5 5 1 1913.20 1827.98 74.95 o -4 5 1 2264.92 2242.70 59.28 o -3 5 1 2982.07 2740.38 58.29 o -2 5 1 5243.86 5331.90 87.66 o -1 5 1 1098.97 1060.30 28.95 o 0 5 1 2643.11 2798.81 62.21 o 1 5 1 1223.71 1209.83 29.05 o 2 5 1 5114.89 5183.29 91.61 o 3 5 1 2981.03 2732.29 58.58 o 4 5 1 2547.50 2546.12 61.88 o 5 5 1 1954.69 2129.39 71.96 o 6 5 1 245.35 244.28 34.77 o 7 5 1 64.06 18.42 34.10 o 8 5 1 126.14 152.20 43.22 o -8 6 1 107.25 177.25 59.20 o -7 6 1 413.10 418.95 59.66 o -6 6 1 167.46 114.21 36.18 o -5 6 1 1306.24 1394.66 62.67 o -4 6 1 284.74 272.35 24.36 o -3 6 1 4042.77 4095.63 83.30 o -2 6 1 1833.57 1939.61 46.39 o -1 6 1 2502.14 2424.83 52.20 o 0 6 1 18.46 23.67 8.47 o 1 6 1 2594.96 2607.17 56.32 o 2 6 1 1797.75 1972.03 44.45 o 3 6 1 4051.45 3842.94 85.02 o 4 6 1 336.58 318.94 24.52 o 5 6 1 1282.36 1272.29 66.73 o 6 6 1 162.48 191.87 35.96 o 7 6 1 396.73 474.03 58.28 o 8 6 1 102.20 186.50 59.34 o -8 7 1 99.87 54.76 88.98 o -7 7 1 104.42 89.49 39.40 o -6 7 1 571.34 591.84 55.20 o -5 7 1 112.17 110.97 25.58 o -4 7 1 2634.45 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169.79 72.40 o -1 18 1 315.06 352.17 118.73 o 0 18 1 154.68 233.24 57.56 o 1 18 1 325.10 89.32 73.68 o 1 0 2 10596.95 10746.58 162.90 o 2 0 2 6407.75 6546.38 110.08 o 3 0 2 431.60 439.71 22.69 o 4 0 2 213.72 197.26 16.83 o 5 0 2 0.79 -0.38 11.84 o 6 0 2 1133.20 1157.92 67.97 o 7 0 2 0.95 15.38 21.39 o 8 0 2 103.91 27.49 41.14 o 9 0 2 32.07 6.86 63.28 o -9 1 2 189.93 222.93 74.54 o -8 1 2 272.42 223.90 36.48 o -7 1 2 362.09 311.56 37.50 o -6 1 2 1576.05 1648.45 71.21 o -5 1 2 2673.88 2623.47 72.13 o -4 1 2 281.20 328.16 22.66 o -3 1 2 293.47 295.78 18.28 o -2 1 2 14155.82 14256.39 209.14 o -1 1 2 13929.25 14026.48 180.94 o 1 1 2 13645.33 13701.51 188.70 o 2 1 2 12365.25 12449.11 188.60 o 3 1 2 428.09 432.30 21.29 o 4 1 2 391.25 364.49 23.80 o 5 1 2 2418.11 2317.56 64.28 o 6 1 2 1660.05 1617.98 72.89 o 7 1 2 274.82 219.80 32.11 o 8 1 2 237.42 170.59 48.10 o 9 1 2 196.62 -5.82 165.68 o -8 2 2 257.98 239.71 48.22 o -7 2 2 295.26 285.86 37.51 o -6 2 2 605.58 567.80 44.90 o -5 2 2 5091.26 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