#------------------------------------------------------------------------------ #$Date: 2022-02-16 04:56:49 +0200 (Wed, 16 Feb 2022) $ #$Revision: 272987 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/25/2022551.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_2022551 _cell_angle_alpha 90.000 _cell_angle_beta 99.757 _cell_angle_gamma 90.000 _cell_length_a 10.3807 _cell_length_b 6.7430 _cell_length_c 19.6055 _exptl_crystal_F_000 596.00 _reflns_d_resolution_high 0.7999 _cod_data_source_file um5054mo_sp20040_0m_0p6591GPasup5.hkl _cod_data_source_block mo_sp20040_0m_0p6591GPa _shelx_title ' mo_sp20040_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 97.40 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 3512.06 3582.63 36.57 o 6 0 0 965.02 1063.52 13.47 o 8 0 0 25.37 25.74 2.60 o 10 0 0 45.28 49.23 5.65 o 12 0 0 87.55 89.34 13.60 o 1 1 0 424.62 377.27 2.41 o 2 1 0 1006.66 921.44 6.42 o 3 1 0 49.37 52.38 0.81 o 4 1 0 1344.54 1355.22 10.49 o 5 1 0 0.85 0.55 0.68 o 6 1 0 217.70 207.71 2.33 o 7 1 0 72.22 72.51 1.55 o 8 1 0 0.25 1.97 1.58 o 9 1 0 29.95 28.16 1.95 o 10 1 0 5.01 3.63 2.89 o 11 1 0 3.93 3.49 3.72 o 12 1 0 77.44 83.77 4.52 o 2 2 0 418.23 440.60 3.15 o 3 2 0 1.32 0.26 0.46 o 4 2 0 385.16 397.46 3.22 o 5 2 0 39.16 40.95 0.98 o 6 2 0 13.30 14.49 1.10 o 7 2 0 97.31 101.82 1.73 o 8 2 0 143.98 149.66 3.70 o 9 2 0 4.13 2.94 2.14 o 10 2 0 0.01 -0.86 2.58 o 11 2 0 0.05 -1.50 3.56 o 12 2 0 83.66 87.70 15.26 o 1 3 0 1028.51 1032.73 10.61 o 2 3 0 32.67 32.47 0.71 o 3 3 0 154.20 158.79 1.80 o 4 3 0 159.20 155.39 1.88 o 5 3 0 102.78 108.04 1.64 o 6 3 0 110.01 116.15 2.40 o 7 3 0 91.95 95.71 2.02 o 8 3 0 17.11 18.91 2.09 o 9 3 0 40.92 40.30 2.90 o 10 3 0 1.94 1.40 3.37 o 11 3 0 27.51 25.91 5.00 o 0 4 0 25.71 18.93 2.92 o 1 4 0 9486.52 9649.87 93.98 o 2 4 0 271.10 276.88 3.82 o 3 4 0 55.68 65.03 2.40 o 4 4 0 0.36 0.70 0.93 o 5 4 0 16.31 16.43 1.67 o 6 4 0 103.95 107.91 2.04 o 7 4 0 305.50 312.26 6.56 o 8 4 0 77.62 68.65 3.30 o 9 4 0 9.38 7.37 3.16 o 10 4 0 0.11 -3.56 3.56 o 11 4 0 1.40 4.79 4.41 o 1 5 0 342.26 359.05 7.70 o 2 5 0 43.02 48.73 6.03 o 3 5 0 29.86 24.44 2.41 o 4 5 0 1.87 -0.75 2.61 o 5 5 0 41.22 41.15 2.12 o 6 5 0 26.76 29.26 2.63 o 7 5 0 4.14 5.22 3.46 o 8 5 0 36.58 42.81 3.77 o 9 5 0 0.48 5.82 4.27 o 10 5 0 5.72 2.77 4.84 o 0 6 0 913.83 885.89 25.17 o 1 6 0 494.95 470.22 13.35 o 2 6 0 184.73 176.02 8.03 o 3 6 0 0.08 -2.33 5.89 o 4 6 0 14.61 -0.94 7.78 o 5 6 0 56.26 51.03 15.16 o 6 6 0 4.12 -0.38 4.95 o 7 6 0 0.13 -3.95 7.26 o 8 6 0 0.00 -3.66 7.99 o 1 7 0 54.80 56.49 10.52 o 2 7 0 48.26 48.28 10.40 o 3 7 0 0.52 6.77 17.48 o 4 7 0 6.98 1.31 17.69 o 5 7 0 2.10 12.43 17.38 o 6 7 0 4.39 -5.56 18.19 o 0 8 0 551.42 469.17 32.54 o 1 8 0 0.58 0.00 16.27 o -11 0 1 47.80 42.21 5.30 o -9 0 1 96.68 83.69 6.16 o -7 0 1 0.87 -1.04 1.55 o -5 0 1 2768.50 3012.56 29.48 o -3 0 1 136.87 131.58 1.52 o -1 0 1 914.86 866.13 14.05 o 3 0 1 885.80 863.91 10.78 o 5 0 1 613.12 643.99 7.81 o 7 0 1 58.33 55.91 2.43 o 9 0 1 407.64 407.67 8.09 o 11 0 1 30.16 30.03 8.99 o -12 1 1 2.17 0.33 4.35 o -11 1 1 0.05 3.92 3.39 o -10 1 1 13.80 5.45 2.96 o -9 1 1 58.35 61.86 3.91 o -8 1 1 111.69 108.93 3.68 o -7 1 1 3.75 4.83 1.35 o -6 1 1 35.68 32.86 0.98 o -5 1 1 330.30 337.41 2.68 o -4 1 1 130.78 125.66 1.23 o -3 1 1 283.34 272.13 2.27 o -2 1 1 384.08 365.47 2.70 o -1 1 1 1873.21 1791.95 13.29 o 0 1 1 858.10 811.17 9.43 o 1 1 1 2375.61 2107.50 19.62 o 2 1 1 207.16 203.84 1.80 o 3 1 1 658.97 617.33 4.90 o 4 1 1 91.83 92.46 1.33 o 5 1 1 605.72 610.67 5.91 o 6 1 1 7.51 7.92 1.06 o 7 1 1 134.42 127.15 2.50 o 8 1 1 7.37 3.83 1.66 o 9 1 1 0.01 1.99 1.82 o 10 1 1 0.86 8.03 2.43 o 11 1 1 68.00 69.24 7.29 o 12 1 1 8.02 13.65 5.39 o -12 2 1 4.90 4.64 6.41 o -11 2 1 8.15 4.76 7.58 o -10 2 1 0.48 1.51 3.26 o -9 2 1 4.87 0.85 2.15 o -8 2 1 6.47 9.11 1.90 o -7 2 1 278.51 289.92 3.55 o -6 2 1 1.70 0.81 1.02 o -5 2 1 295.54 299.63 2.61 o -4 2 1 43.60 45.22 0.89 o -3 2 1 90.60 90.69 1.03 o -2 2 1 297.29 275.12 2.06 o -1 2 1 4166.68 4179.23 33.73 o 2 2 1 233.39 232.21 1.99 o 3 2 1 7.33 6.20 0.50 o 4 2 1 417.76 409.36 3.63 o 5 2 1 2.28 2.60 0.92 o 6 2 1 0.28 -0.99 1.08 o 7 2 1 201.15 196.09 4.17 o 8 2 1 34.93 35.06 2.02 o 9 2 1 31.05 29.92 2.50 o 10 2 1 2.19 1.04 2.72 o 11 2 1 11.24 3.88 3.93 o 12 2 1 77.77 72.18 8.25 o -12 3 1 0.60 -3.27 6.69 o -11 3 1 0.00 -3.83 3.85 o -10 3 1 10.73 12.96 3.45 o -9 3 1 6.10 5.11 2.96 o -8 3 1 67.89 66.02 2.90 o -7 3 1 0.11 -0.96 1.57 o -6 3 1 51.66 50.77 1.72 o -5 3 1 110.07 105.99 1.66 o -4 3 1 143.10 134.49 1.59 o -3 3 1 68.47 69.03 1.00 o -2 3 1 181.02 184.63 1.94 o -1 3 1 324.16 342.11 4.75 o 0 3 1 900.00 951.32 9.47 o 1 3 1 25.66 28.49 0.70 o 2 3 1 553.63 572.76 5.06 o 3 3 1 314.72 313.70 2.90 o 4 3 1 88.70 72.33 1.33 o 5 3 1 23.44 27.56 1.16 o 6 3 1 8.68 7.09 1.17 o 7 3 1 144.60 147.80 3.06 o 8 3 1 62.49 65.79 2.49 o 9 3 1 0.17 0.39 2.36 o 10 3 1 1.30 -1.01 2.71 o 11 3 1 12.16 8.15 4.45 o -11 4 1 0.06 5.87 6.07 o -10 4 1 1.92 -2.81 4.02 o -9 4 1 8.55 9.79 5.95 o -8 4 1 93.77 89.75 4.81 o -7 4 1 57.26 59.88 3.51 o -6 4 1 74.88 75.74 1.98 o -5 4 1 21.91 21.52 1.31 o -4 4 1 19.14 17.97 1.07 o -3 4 1 1.57 1.53 0.79 o -2 4 1 3.69 4.30 0.98 o -1 4 1 19.53 29.60 1.96 o 0 4 1 4705.62 4730.30 51.50 o 1 4 1 880.27 921.73 9.95 o 2 4 1 81.81 90.08 2.29 o 3 4 1 66.37 77.51 1.74 o 4 4 1 188.78 211.10 3.17 o 5 4 1 0.12 4.41 1.45 o 6 4 1 118.77 133.89 2.43 o 7 4 1 191.72 189.09 4.60 o 8 4 1 236.02 249.13 4.70 o 9 4 1 0.08 1.62 3.25 o 10 4 1 9.52 -1.84 4.58 o 11 4 1 6.81 5.97 4.72 o -10 5 1 0.54 4.92 4.07 o -9 5 1 21.74 17.79 3.84 o -8 5 1 2.60 6.28 3.12 o -7 5 1 49.66 51.17 3.10 o -6 5 1 225.34 220.30 4.21 o -5 5 1 61.05 62.04 3.04 o -4 5 1 29.03 32.52 1.78 o -3 5 1 22.12 22.31 2.91 o -2 5 1 8.20 5.21 2.88 o -1 5 1 97.85 97.54 4.17 o 0 5 1 249.13 237.67 7.80 o 1 5 1 18.30 15.31 4.89 o 2 5 1 80.59 77.35 3.50 o 3 5 1 50.40 57.41 2.99 o 4 5 1 32.17 32.56 2.44 o 5 5 1 3.73 8.63 2.22 o 6 5 1 20.92 19.56 4.27 o 7 5 1 31.09 37.24 3.72 o 8 5 1 10.54 4.75 4.63 o 9 5 1 1.76 -1.99 5.12 o 10 5 1 1.35 0.23 7.07 o -8 6 1 0.00 6.37 9.10 o -7 6 1 3.79 -13.74 15.56 o -6 6 1 0.01 -15.26 15.26 o -5 6 1 2.64 6.16 15.46 o -4 6 1 4.42 9.53 8.55 o -3 6 1 46.94 48.21 11.21 o -2 6 1 6.51 -1.40 6.52 o -1 6 1 199.94 211.93 8.37 o 0 6 1 1720.71 1671.42 26.83 o 1 6 1 93.77 104.66 6.24 o 2 6 1 257.09 226.08 10.39 o 3 6 1 4.76 10.09 7.03 o 4 6 1 25.16 20.83 7.71 o 5 6 1 2.73 -3.66 4.47 o 6 6 1 4.54 1.07 4.49 o 7 6 1 29.79 37.43 20.31 o -6 7 1 84.88 58.50 18.39 o -5 7 1 0.93 5.66 15.66 o -4 7 1 9.93 18.70 15.56 o -3 7 1 3.74 -9.32 9.70 o -2 7 1 7.96 10.02 9.56 o -1 7 1 91.27 87.12 10.79 o 0 7 1 33.82 36.34 10.18 o 1 7 1 0.12 -7.08 9.55 o 2 7 1 0.04 -0.53 9.12 o 3 7 1 11.57 6.27 16.98 o 4 7 1 10.57 1.10 14.06 o 5 7 1 6.80 37.29 18.80 o 6 7 1 28.98 -1.72 20.41 o -1 8 1 69.62 52.04 16.07 o 0 8 1 178.67 143.70 18.90 o 1 8 1 163.64 175.82 21.12 o -12 0 2 10.44 -0.11 5.96 o -10 0 2 40.64 40.58 3.78 o -8 0 2 8.19 9.32 2.45 o -6 0 2 40.71 41.86 2.09 o -4 0 2 1896.39 1875.01 20.33 o -2 0 2 394.70 355.82 7.84 o 2 0 2 65.89 60.22 1.78 o 4 0 2 191.63 184.83 2.88 o 6 0 2 13.09 10.97 1.23 o 8 0 2 97.15 102.88 3.22 o 10 0 2 24.25 22.11 3.73 o -12 1 2 3.38 -4.66 4.66 o -11 1 2 17.05 13.60 4.87 o -10 1 2 7.25 -0.46 2.59 o -9 1 2 0.04 -0.13 2.16 o -8 1 2 64.97 75.93 3.44 o -7 1 2 10.80 9.58 1.20 o -6 1 2 826.01 912.66 8.13 o -5 1 2 557.76 578.40 4.96 o -4 1 2 353.72 359.18 3.38 o -3 1 2 114.03 106.34 1.19 o -2 1 2 98.13 90.53 1.08 o -1 1 2 37.29 35.57 1.27 o 2 1 2 90.54 84.53 1.41 o 3 1 2 29.93 27.91 1.02 o 4 1 2 60.82 64.64 2.47 o 5 1 2 30.08 30.34 0.95 o 6 1 2 307.57 319.10 4.03 o 7 1 2 7.45 8.24 1.78 o 8 1 2 72.98 72.13 2.54 o 9 1 2 9.27 10.33 1.94 o 10 1 2 11.97 12.90 2.43 o 11 1 2 1.04 -2.36 3.22 o -12 2 2 8.63 4.50 4.94 o -11 2 2 1.50 5.11 5.12 o -10 2 2 0.87 0.52 2.91 o -9 2 2 1.96 -0.46 2.06 o -8 2 2 78.31 77.53 2.38 o -7 2 2 31.51 33.91 1.52 o -6 2 2 61.94 66.80 1.43 o -5 2 2 644.89 668.31 5.27 o -4 2 2 738.96 747.05 5.87 o -3 2 2 546.72 542.19 4.20 o -2 2 2 1349.00 1345.15 11.41 o -1 2 2 2479.50 2276.61 23.44 o 0 2 2 99.87 106.26 2.01 o 1 2 2 1938.78 1802.53 19.68 o 2 2 2 13.21 10.70 0.62 o 3 2 2 268.86 288.44 2.67 o 4 2 2 71.32 70.38 1.09 o 5 2 2 420.35 403.77 4.92 o 6 2 2 27.03 29.19 1.37 o 7 2 2 184.81 192.55 4.90 o 8 2 2 30.56 26.20 1.91 o 9 2 2 134.55 128.08 2.93 o 10 2 2 39.92 41.05 2.34 o 11 2 2 21.08 25.05 3.80 o -12 3 2 10.14 23.70 11.17 o -11 3 2 47.97 55.31 4.71 o -10 3 2 0.02 -3.78 3.78 o -9 3 2 45.73 47.92 3.30 o -8 3 2 86.37 86.41 3.13 o -7 3 2 37.64 36.76 1.72 o -6 3 2 725.83 750.13 9.30 o -5 3 2 938.53 1029.18 8.10 o -4 3 2 30.24 34.00 1.03 o -3 3 2 358.36 381.20 3.33 o -2 3 2 366.01 363.35 2.94 o -1 3 2 193.99 197.01 3.61 o 0 3 2 21.91 25.60 1.44 o 1 3 2 1.95 1.45 0.74 o 2 3 2 392.34 378.73 3.79 o 3 3 2 221.13 216.42 2.41 o 4 3 2 40.67 32.67 1.05 o 5 3 2 17.76 20.24 0.98 o 6 3 2 8.01 6.49 1.12 o 7 3 2 239.57 241.63 5.42 o 8 3 2 70.11 67.08 2.38 o 9 3 2 0.90 2.93 2.26 o 10 3 2 1.29 3.23 2.68 o 11 3 2 2.97 4.75 3.47 o -11 4 2 1.67 10.20 5.90 o -10 4 2 0.08 7.35 6.07 o -9 4 2 24.62 15.07 3.81 o -8 4 2 49.10 44.30 3.01 o -7 4 2 116.21 112.04 3.03 o -6 4 2 0.55 0.75 1.54 o -5 4 2 356.19 356.27 4.13 o -4 4 2 18.88 18.67 1.01 o -3 4 2 367.15 349.41 3.57 o -2 4 2 169.46 170.56 3.33 o -1 4 2 109.44 110.49 3.78 o 0 4 2 948.79 906.69 12.33 o 1 4 2 194.32 222.34 2.82 o 2 4 2 498.25 497.15 5.64 o 3 4 2 2.71 2.69 1.03 o 4 4 2 20.58 18.73 1.64 o 5 4 2 0.88 0.21 2.04 o 6 4 2 107.25 114.84 2.59 o 7 4 2 148.13 142.96 4.12 o 8 4 2 184.98 190.82 4.27 o 9 4 2 0.62 1.28 2.63 o 10 4 2 1.58 4.96 3.72 o 11 4 2 26.24 12.03 10.00 o -10 5 2 8.04 10.12 4.77 o -9 5 2 8.83 4.84 3.92 o -8 5 2 9.36 10.36 3.58 o -7 5 2 1.03 7.74 2.51 o -6 5 2 3.39 3.51 2.10 o -5 5 2 454.46 466.14 5.95 o -4 5 2 40.87 43.84 1.61 o -3 5 2 36.97 35.24 1.96 o -2 5 2 40.41 38.92 3.20 o -1 5 2 25.09 27.79 4.92 o 0 5 2 9.48 8.20 3.09 o 1 5 2 26.95 23.23 3.33 o 2 5 2 1.17 2.81 1.28 o 3 5 2 46.61 42.05 1.98 o 4 5 2 14.19 13.32 2.25 o 5 5 2 20.25 20.40 2.02 o 6 5 2 2.74 0.65 2.54 o 7 5 2 108.66 107.28 4.02 o 8 5 2 0.94 -3.05 3.05 o 9 5 2 5.00 6.89 7.93 o 10 5 2 3.70 14.96 10.00 o -9 6 2 0.32 10.41 10.11 o -8 6 2 3.02 16.57 9.20 o -7 6 2 0.56 14.35 9.40 o -5 6 2 84.84 75.47 9.32 o -4 6 2 81.42 89.73 14.27 o -3 6 2 0.03 2.89 4.95 o -2 6 2 2.99 -4.76 4.76 o -1 6 2 31.73 41.09 4.95 o 0 6 2 237.82 230.17 9.52 o 1 6 2 434.77 443.58 14.06 o 2 6 2 145.29 162.18 8.32 o 3 6 2 30.74 22.12 5.96 o 4 6 2 2.18 6.66 2.93 o 5 6 2 13.07 12.38 3.57 o 6 6 2 68.27 70.93 9.41 o 8 6 2 52.22 28.70 20.92 o -4 7 2 29.87 32.14 13.24 o -3 7 2 0.01 16.27 13.24 o -2 7 2 5.26 9.30 13.95 o -1 7 2 1.26 -8.18 8.72 o 0 7 2 11.52 14.23 10.90 o 1 7 2 46.32 45.16 8.94 o 2 7 2 0.59 4.24 8.62 o 5 7 2 11.42 -6.08 9.77 o 6 7 2 1.49 2.73 18.80 o -3 8 2 13.19 1.92 15.46 o -2 8 2 3.13 -4.55 20.82 o -1 8 2 0.40 12.23 15.77 o 0 8 2 8.53 13.04 17.48 o 1 8 2 221.64 235.35 24.46 o -11 0 3 10.26 4.02 4.33 o -9 0 3 11.11 9.26 3.06 o -7 0 3 0.10 -1.15 2.16 o -5 0 3 426.74 449.47 6.72 o -3 0 3 734.58 701.04 10.52 o 5 0 3 0.67 -0.20 1.08 o 7 0 3 2496.66 2465.55 32.83 o 9 0 3 1324.41 1334.40 26.47 o 11 0 3 12.39 12.27 4.18 o -12 1 3 0.01 -3.05 4.49 o -11 1 3 47.38 38.06 3.48 o -10 1 3 0.23 -0.10 2.81 o -9 1 3 19.95 15.16 2.42 o -8 1 3 5.34 5.32 1.75 o -7 1 3 293.73 300.34 3.90 o -6 1 3 279.01 298.35 3.78 o -5 1 3 8973.25 9236.13 171.89 o -4 1 3 460.12 452.16 4.28 o -3 1 3 2276.53 2124.58 19.13 o -2 1 3 7.38 6.13 0.72 o 3 1 3 1180.43 1201.30 22.70 o 4 1 3 9.23 6.80 0.71 o 5 1 3 658.17 652.06 5.71 o 6 1 3 135.75 138.66 2.31 o 7 1 3 859.30 854.67 11.40 o 8 1 3 19.38 19.82 2.73 o 9 1 3 37.02 38.04 2.17 o 10 1 3 0.99 1.20 2.62 o 11 1 3 0.03 1.23 2.98 o -12 2 3 4.53 7.52 4.74 o -11 2 3 7.34 7.46 3.86 o -10 2 3 0.12 0.90 2.92 o -9 2 3 1.99 -2.33 2.33 o -8 2 3 0.00 -1.71 1.76 o -7 2 3 20.69 22.95 1.57 o -6 2 3 27.70 26.76 1.30 o -5 2 3 93.88 97.69 1.56 o -4 2 3 355.49 345.10 3.30 o -3 2 3 275.57 273.01 2.97 o -2 2 3 81.55 83.45 1.69 o -1 2 3 659.31 634.28 9.80 o 0 2 3 0.17 1.01 1.50 o 1 2 3 653.53 626.71 15.74 o 2 2 3 465.36 484.19 8.30 o 3 2 3 0.38 0.16 0.92 o 4 2 3 48.76 52.24 1.05 o 5 2 3 29.77 31.29 0.96 o 6 2 3 583.58 601.55 5.94 o 7 2 3 1410.94 1413.28 18.55 o 8 2 3 2319.26 2380.70 30.06 o 9 2 3 603.53 613.84 7.41 o 10 2 3 164.89 156.66 3.86 o 11 2 3 1.83 0.49 4.14 o -12 3 3 5.81 5.63 6.75 o -11 3 3 1.36 7.98 4.38 o -10 3 3 5.94 5.49 3.34 o -9 3 3 101.06 104.69 3.55 o -8 3 3 247.08 267.36 5.46 o -7 3 3 258.94 267.68 3.89 o -6 3 3 1669.53 1700.75 13.83 o -5 3 3 345.87 372.02 3.60 o -4 3 3 1236.40 1219.58 10.62 o -3 3 3 546.83 566.19 4.63 o -2 3 3 385.16 400.12 4.55 o -1 3 3 218.92 233.95 3.17 o 0 3 3 705.20 691.49 10.07 o 1 3 3 9.58 8.96 0.76 o 2 3 3 261.66 274.88 3.02 o 3 3 3 299.57 294.60 3.29 o 4 3 3 115.76 115.51 2.02 o 5 3 3 43.54 47.66 1.65 o 6 3 3 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