#------------------------------------------------------------------------------ #$Date: 2022-06-08 03:17:42 +0100 (Wed, 08 Jun 2022) $ #$Revision: 275902 $ #$URL: svn://www.crystallography.net/cod/hkl/2/24/41/2244108.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_2244108 _cell_angle_alpha 90.000 _cell_angle_beta 115.531 _cell_angle_gamma 90.000 _cell_length_a 10.0939 _cell_length_b 9.6423 _cell_length_c 10.2799 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.6885 _cod_data_source_file vm2264Isup2.hkl _cod_data_source_block I _shelx_title ' JTM1512_0m_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 63.53 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 30.09 25.53 0.44 o 4 0 0 401.37 396.83 4.15 o 5 0 0 285.19 285.27 2.66 o 6 0 0 496.83 500.67 4.58 o 7 0 0 559.75 542.46 5.55 o 8 0 0 12.26 11.37 0.77 o 9 0 0 1349.99 1324.83 12.96 o 10 0 0 1.01 -0.77 0.87 o 11 0 0 7.54 7.45 1.83 o 12 0 0 9.80 7.87 2.88 o 13 0 0 24.76 31.94 7.03 o 1 1 0 85.67 81.05 0.57 o 3 1 0 0.65 3.56 0.19 o 4 1 0 270.23 307.18 2.06 o 5 1 0 114.12 131.14 1.19 o 6 1 0 743.66 719.06 4.23 o 7 1 0 289.48 274.20 2.18 o 8 1 0 0.02 -0.24 0.24 o 9 1 0 747.82 734.14 5.74 o 10 1 0 13.68 16.20 1.24 o 11 1 0 6.92 8.04 1.36 o 12 1 0 54.58 58.58 4.05 o 13 1 0 7.52 6.00 2.10 o 0 2 0 1417.42 1274.28 71.96 o 1 2 0 1462.76 1402.39 15.13 o 3 2 0 28.41 32.58 0.52 o 4 2 0 325.11 356.94 2.36 o 5 2 0 1670.00 1681.82 9.03 o 6 2 0 254.55 253.21 1.88 o 7 2 0 136.10 133.64 1.57 o 8 2 0 196.65 184.93 1.73 o 9 2 0 112.07 112.48 1.57 o 10 2 0 12.70 12.24 1.05 o 11 2 0 79.85 82.66 3.32 o 12 2 0 24.40 25.07 2.44 o 13 2 0 12.41 7.78 2.23 o 2 3 0 576.10 558.38 3.07 o 3 3 0 2238.11 2444.95 15.02 o 4 3 0 1303.58 1244.74 7.18 o 5 3 0 87.25 110.32 1.15 o 6 3 0 108.54 96.48 1.09 o 7 3 0 277.27 281.48 2.17 o 8 3 0 40.65 43.54 0.87 o 9 3 0 175.83 170.26 2.55 o 10 3 0 95.28 95.71 2.57 o 11 3 0 8.50 8.61 1.88 o 12 3 0 70.37 72.15 3.49 o 0 4 0 599.51 740.60 6.20 o 1 4 0 250.30 313.50 2.13 o 2 4 0 129.16 128.99 1.12 o 3 4 0 781.50 810.38 4.31 o 4 4 0 127.38 144.75 1.25 o 5 4 0 48.86 43.63 0.75 o 6 4 0 217.56 201.61 1.87 o 7 4 0 127.85 113.02 1.46 o 8 4 0 26.12 26.94 0.79 o 9 4 0 39.18 33.31 1.21 o 10 4 0 76.90 78.91 2.32 o 11 4 0 1.87 2.74 1.07 o 12 4 0 4.17 1.51 1.80 o 1 5 0 597.07 639.53 3.63 o 2 5 0 66.76 66.34 0.77 o 3 5 0 2.89 2.41 0.22 o 4 5 0 16.41 18.67 0.48 o 5 5 0 2.50 3.55 0.28 o 6 5 0 40.22 29.77 0.66 o 7 5 0 26.17 29.96 0.83 o 8 5 0 4.39 1.48 0.43 o 9 5 0 47.64 45.90 1.67 o 10 5 0 105.34 104.71 2.71 o 11 5 0 3.88 3.71 1.33 o 12 5 0 23.17 27.30 3.73 o 0 6 0 128.83 110.75 1.48 o 1 6 0 769.70 773.68 4.65 o 2 6 0 333.46 300.24 2.23 o 3 6 0 306.78 296.11 2.12 o 4 6 0 0.09 -0.18 0.18 o 5 6 0 198.45 200.12 1.85 o 6 6 0 0.05 0.51 0.29 o 7 6 0 126.72 119.07 1.87 o 8 6 0 578.52 547.11 5.43 o 9 6 0 2.82 1.86 0.70 o 10 6 0 3.28 4.08 1.26 o 11 6 0 33.00 40.57 4.50 o 1 7 0 302.58 310.78 2.30 o 2 7 0 807.27 772.19 4.61 o 3 7 0 224.84 215.93 1.86 o 4 7 0 8.68 8.48 0.39 o 5 7 0 1.01 0.90 0.29 o 6 7 0 164.77 165.30 2.07 o 7 7 0 108.71 117.70 2.23 o 8 7 0 2.41 1.20 0.68 o 9 7 0 5.32 8.67 1.52 o 10 7 0 15.78 17.45 1.94 o 11 7 0 0.80 0.60 1.45 o 0 8 0 29.49 22.60 0.83 o 1 8 0 39.66 54.48 0.87 o 2 8 0 153.38 151.05 1.58 o 3 8 0 577.00 553.30 3.76 o 4 8 0 5.55 5.22 0.41 o 5 8 0 18.10 19.36 0.85 o 6 8 0 74.72 79.65 2.22 o 7 8 0 118.07 121.63 2.70 o 8 8 0 0.02 -0.31 0.68 o 9 8 0 24.07 28.78 2.39 o 10 8 0 7.10 8.80 1.52 o 1 9 0 55.85 54.67 0.96 o 2 9 0 4.42 4.50 0.43 o 3 9 0 90.59 91.64 1.50 o 4 9 0 57.06 52.74 1.36 o 5 9 0 0.96 0.80 0.53 o 6 9 0 425.87 435.99 6.96 o 7 9 0 105.76 104.34 2.70 o 8 9 0 7.74 6.53 1.12 o 9 9 0 30.40 29.39 2.13 o 10 9 0 7.43 4.94 1.68 o 0 10 0 273.64 247.73 4.10 o 1 10 0 116.40 107.92 1.82 o 2 10 0 57.57 59.09 1.61 o 3 10 0 0.34 0.06 0.57 o 4 10 0 9.64 10.09 1.08 o 5 10 0 141.26 146.91 3.29 o 6 10 0 9.95 8.30 1.20 o 7 10 0 45.60 53.27 2.33 o 8 10 0 77.63 85.47 3.16 o 9 10 0 3.92 2.85 1.12 o 1 11 0 10.18 8.84 1.00 o 2 11 0 41.71 38.30 1.62 o 3 11 0 3.48 4.14 0.88 o 4 11 0 0.61 0.85 0.71 o 5 11 0 13.81 12.58 1.39 o 6 11 0 67.56 67.59 2.56 o 7 11 0 0.92 -0.06 0.96 o 8 11 0 0.20 0.72 1.13 o 0 12 0 74.90 75.56 3.70 o 1 12 0 31.65 33.26 1.99 o 2 12 0 0.75 0.20 0.72 o 3 12 0 82.97 80.12 2.88 o 4 12 0 6.76 4.95 1.28 o 5 12 0 30.23 29.06 2.50 o 6 12 0 73.77 78.62 5.49 o 1 13 0 196.84 194.34 5.83 o 2 13 0 15.55 13.91 2.13 o 3 13 0 73.88 66.15 4.39 o 4 13 0 62.88 64.03 4.97 o -13 1 1 10.76 6.22 1.73 o -12 1 1 27.60 29.72 2.68 o -11 1 1 19.23 20.26 1.63 o -10 1 1 13.09 12.25 0.81 o -9 1 1 318.28 310.64 2.67 o -8 1 1 1627.47 1624.70 9.46 o -7 1 1 158.45 152.46 1.47 o -6 1 1 421.43 368.46 2.55 o -5 1 1 302.55 300.38 2.05 o -4 1 1 447.30 441.15 2.76 o -2 1 1 188.98 185.33 1.28 o -1 1 1 199.81 205.22 1.45 o 0 1 1 717.44 731.40 4.51 o 1 1 1 686.49 751.69 4.13 o 3 1 1 81.63 75.10 0.70 o 4 1 1 885.70 918.72 4.91 o 5 1 1 750.63 687.72 4.12 o 6 1 1 6.64 6.59 0.34 o 7 1 1 442.65 437.80 2.97 o 8 1 1 79.42 77.15 1.14 o 9 1 1 673.06 669.55 6.96 o 10 1 1 164.13 167.85 3.51 o 11 1 1 126.29 139.78 4.18 o 12 1 1 6.49 6.00 1.72 o -13 2 1 0.02 -1.12 1.12 o -12 2 1 24.16 25.77 2.61 o -11 2 1 40.86 43.69 2.44 o -10 2 1 47.23 46.33 1.45 o -9 2 1 92.58 91.35 1.29 o -8 2 1 99.13 94.47 1.36 o -7 2 1 607.54 599.98 3.73 o -6 2 1 17.26 14.84 0.44 o -5 2 1 1158.33 1229.20 6.65 o -4 2 1 674.21 616.34 3.55 o -3 2 1 594.85 621.27 3.36 o -2 2 1 416.24 435.60 2.49 o -1 2 1 1384.25 1453.58 15.74 o 2 2 1 852.63 902.37 5.05 o 3 2 1 873.30 853.28 4.60 o 4 2 1 1642.69 1745.98 9.39 o 5 2 1 29.48 36.96 0.58 o 6 2 1 519.76 501.54 3.21 o 7 2 1 22.60 22.32 0.59 o 8 2 1 39.57 35.14 0.83 o 9 2 1 116.93 115.33 2.02 o 10 2 1 27.00 28.21 1.67 o 11 2 1 13.54 12.92 1.75 o 12 2 1 0.31 -0.81 1.09 o -13 3 1 6.22 6.61 1.96 o -12 3 1 11.45 11.47 1.87 o -11 3 1 35.71 39.81 2.41 o -10 3 1 3.71 3.20 0.63 o -9 3 1 27.67 24.78 0.92 o -8 3 1 11.28 12.02 0.61 o -7 3 1 27.77 24.62 0.59 o -6 3 1 43.51 50.10 0.74 o -5 3 1 1423.53 1514.28 8.02 o -4 3 1 777.80 879.46 5.05 o -3 3 1 1190.48 1317.57 7.40 o -2 3 1 69.21 67.83 0.65 o -1 3 1 256.07 285.67 1.73 o 0 3 1 401.63 461.88 2.67 o 1 3 1 3.00 4.12 0.19 o 2 3 1 20.13 17.42 0.37 o 3 3 1 2.65 1.49 0.20 o 4 3 1 601.27 664.18 3.92 o 5 3 1 67.02 74.12 0.89 o 6 3 1 223.65 236.43 1.83 o 7 3 1 15.08 12.11 0.49 o 8 3 1 299.15 286.85 2.70 o 9 3 1 0.21 0.12 0.51 o 10 3 1 0.66 0.58 0.73 o 11 3 1 2.02 1.59 0.98 o 12 3 1 3.39 2.41 1.22 o -13 4 1 3.54 1.98 1.89 o -12 4 1 30.08 29.00 4.04 o -11 4 1 5.62 5.57 1.39 o -10 4 1 72.02 78.10 2.21 o -9 4 1 99.33 100.51 1.69 o -8 4 1 153.03 134.92 1.54 o -7 4 1 437.89 397.51 2.88 o -6 4 1 3.92 7.31 0.39 o -5 4 1 1144.10 1183.85 6.73 o -4 4 1 111.22 86.01 0.89 o -3 4 1 158.63 174.91 1.35 o -2 4 1 963.85 970.79 5.35 o -1 4 1 47.75 65.08 0.68 o 0 4 1 100.97 112.96 0.97 o 1 4 1 1029.11 1054.73 5.84 o 2 4 1 4.12 5.52 0.29 o 3 4 1 249.00 221.34 1.72 o 4 4 1 905.59 942.17 5.80 o 5 4 1 205.26 196.29 1.82 o 6 4 1 614.69 593.53 3.72 o 7 4 1 236.12 213.78 2.05 o 8 4 1 186.32 171.79 2.21 o 9 4 1 200.19 193.25 3.56 o 10 4 1 15.57 14.95 1.66 o 11 4 1 28.05 26.49 2.22 o 12 4 1 8.75 4.85 1.64 o -12 5 1 2.05 3.90 1.71 o -11 5 1 64.35 72.33 3.98 o -10 5 1 8.60 9.16 1.07 o -9 5 1 8.83 8.28 0.77 o -8 5 1 3.17 6.57 0.54 o -7 5 1 0.38 0.62 0.29 o -6 5 1 306.80 319.33 2.50 o -5 5 1 656.58 658.15 4.06 o -4 5 1 8.52 17.08 0.45 o -3 5 1 478.77 485.75 2.99 o -2 5 1 499.52 541.43 3.52 o -1 5 1 1962.31 2143.06 11.10 o 0 5 1 1793.55 1889.51 9.98 o 1 5 1 14.29 20.58 0.47 o 2 5 1 896.69 892.44 5.01 o 3 5 1 314.35 276.38 2.06 o 4 5 1 50.01 49.17 0.81 o 5 5 1 44.02 37.07 0.75 o 6 5 1 37.19 39.78 0.86 o 7 5 1 40.21 50.88 1.10 o 8 5 1 83.89 83.62 1.80 o 9 5 1 15.23 12.11 1.11 o 10 5 1 18.07 18.78 1.63 o 11 5 1 6.82 6.45 1.49 o -12 6 1 9.86 9.52 2.22 o -11 6 1 8.30 6.82 1.65 o -10 6 1 115.79 116.13 3.35 o -9 6 1 34.95 32.10 1.61 o -8 6 1 120.00 105.79 2.31 o -7 6 1 62.34 55.51 1.06 o -6 6 1 76.22 68.24 0.98 o -5 6 1 10.11 10.27 0.47 o -4 6 1 60.70 60.15 0.80 o -3 6 1 1.21 0.52 0.19 o -2 6 1 2.81 3.63 0.27 o -1 6 1 327.51 351.36 2.40 o 0 6 1 299.69 362.75 2.51 o 1 6 1 356.21 404.69 2.67 o 2 6 1 320.43 324.65 2.26 o 3 6 1 97.09 101.68 1.17 o 4 6 1 7.42 7.19 0.40 o 5 6 1 4.42 5.56 0.42 o 6 6 1 0.56 0.39 0.34 o 7 6 1 0.86 0.74 0.46 o 8 6 1 21.96 22.63 1.23 o 9 6 1 0.01 -0.30 0.68 o 10 6 1 2.89 4.64 1.17 o 11 6 1 103.51 112.15 4.99 o -11 7 1 104.73 113.74 5.19 o -10 7 1 24.49 27.87 2.96 o -9 7 1 103.08 111.30 2.98 o -8 7 1 3.64 3.94 0.75 o -7 7 1 49.26 45.37 1.29 o -6 7 1 1189.77 1175.33 8.77 o -5 7 1 408.32 395.69 2.78 o -4 7 1 122.06 118.14 1.25 o -3 7 1 0.79 1.25 0.24 o -2 7 1 49.87 51.18 0.79 o -1 7 1 0.39 1.32 0.23 o 0 7 1 661.86 665.64 4.04 o 1 7 1 669.88 721.19 4.26 o 2 7 1 15.32 12.13 0.47 o 3 7 1 710.38 701.07 4.65 o 4 7 1 100.45 103.65 1.34 o 5 7 1 0.47 0.32 0.31 o 6 7 1 4.81 4.05 0.54 o 7 7 1 170.58 171.48 3.45 o 8 7 1 14.36 14.34 1.42 o 9 7 1 10.88 8.49 1.30 o 10 7 1 169.11 175.31 7.19 o 11 7 1 1.46 -1.57 2.58 o -11 8 1 37.16 39.69 5.00 o -10 8 1 0.05 0.50 1.05 o -9 8 1 44.86 46.29 2.30 o -8 8 1 111.83 113.80 2.96 o -7 8 1 109.19 110.62 2.53 o -6 8 1 409.31 412.17 4.00 o -5 8 1 4.92 5.36 0.48 o -4 8 1 393.11 387.90 3.18 o -3 8 1 456.40 463.24 3.56 o -2 8 1 276.89 268.98 2.36 o -1 8 1 24.31 25.51 0.63 o 0 8 1 197.37 183.52 1.68 o 1 8 1 691.02 655.13 4.26 o 2 8 1 2.34 1.87 0.31 o 3 8 1 396.40 386.39 2.94 o 4 8 1 18.95 18.50 0.74 o 5 8 1 14.33 15.76 0.86 o 6 8 1 1.10 0.15 0.52 o 7 8 1 25.83 24.57 1.66 o 8 8 1 66.21 68.84 2.54 o 9 8 1 98.35 101.08 3.19 o 10 8 1 3.15 2.87 1.44 o -10 9 1 3.78 1.13 1.28 o -9 9 1 9.21 9.00 1.48 o -8 9 1 0.17 0.55 0.78 o -7 9 1 37.03 37.43 1.87 o -6 9 1 115.71 124.72 3.68 o -5 9 1 34.48 34.48 1.26 o -4 9 1 3.03 3.31 0.52 o -3 9 1 147.68 136.75 1.87 o -2 9 1 612.28 596.94 4.31 o -1 9 1 11.04 8.41 0.48 o 0 9 1 49.66 46.76 0.89 o 1 9 1 139.42 127.38 1.57 o 2 9 1 194.58 182.76 2.21 o 3 9 1 547.66 540.52 5.87 o 4 9 1 3.63 2.71 0.63 o 5 9 1 18.89 19.26 1.63 o 6 9 1 152.22 155.58 3.17 o 7 9 1 21.80 19.24 1.55 o 8 9 1 1.11 -0.67 0.74 o 9 9 1 11.49 11.77 1.64 o -9 10 1 29.51 34.90 2.71 o -8 10 1 8.96 8.87 1.33 o -7 10 1 3.64 2.37 1.14 o -6 10 1 77.06 87.60 3.10 o -5 10 1 0.12 0.54 0.61 o -4 10 1 117.73 119.99 3.08 o -3 10 1 106.47 102.76 2.44 o -2 10 1 692.73 693.08 6.45 o -1 10 1 161.91 162.13 2.33 o 0 10 1 30.15 26.56 1.02 o 1 10 1 7.02 6.58 0.71 o 2 10 1 1.42 0.97 0.61 o 3 10 1 101.07 103.03 2.41 o 4 10 1 58.88 62.09 2.20 o 5 10 1 88.34 93.40 2.65 o 6 10 1 1.20 -0.48 0.76 o 7 10 1 229.09 249.38 5.02 o 8 10 1 6.38 5.65 1.36 o -8 11 1 40.91 37.15 2.71 o -7 11 1 1.79 0.61 0.88 o -6 11 1 1.74 1.95 0.89 o -5 11 1 52.29 59.52 2.54 o -4 11 1 69.09 67.71 2.44 o -3 11 1 116.98 120.49 3.27 o -2 11 1 80.23 80.88 2.48 o -1 11 1 120.28 120.05 2.48 o 0 11 1 84.12 85.51 2.36 o 1 11 1 8.14 7.42 1.06 o 2 11 1 208.83 209.71 4.34 o 3 11 1 10.55 8.40 1.32 o 4 11 1 86.95 85.92 3.81 o 5 11 1 140.36 144.75 4.07 o 6 11 1 0.59 0.45 0.89 o 7 11 1 37.85 31.21 3.22 o -7 12 1 36.23 38.22 4.23 o -6 12 1 0.67 -0.99 0.99 o -5 12 1 64.02 68.38 3.02 o -4 12 1 2.38 0.85 0.92 o -3 12 1 7.64 6.25 1.24 o -2 12 1 0.04 -0.60 0.74 o -1 12 1 9.05 9.81 1.44 o 0 12 1 8.24 6.45 1.28 o 1 12 1 21.58 20.43 1.85 o 2 12 1 26.35 26.17 2.18 o 3 12 1 1.44 1.53 1.04 o 4 12 1 6.44 3.90 1.30 o 5 12 1 62.91 67.15 4.10 o 6 12 1 21.68 22.17 2.93 o -5 13 1 16.89 16.20 2.24 o -4 13 1 0.13 0.42 1.64 o -3 13 1 29.06 26.43 2.76 o -2 13 1 0.52 1.27 1.83 o -1 13 1 26.01 25.49 2.75 o 0 13 1 12.70 15.84 2.29 o 1 13 1 4.75 3.66 1.44 o 2 13 1 61.33 71.76 6.85 o 3 13 1 15.33 15.48 2.54 o 4 13 1 1.86 2.04 1.31 o -13 0 2 7.99 5.37 2.04 o -12 0 2 83.06 92.28 5.44 o -11 0 2 115.18 120.41 6.38 o -10 0 2 12.29 9.99 0.92 o -9 0 2 331.38 319.86 3.84 o -8 0 2 1054.89 1028.71 8.86 o -7 0 2 3.61 5.30 0.50 o -6 0 2 1960.57 1980.24 14.73 o -5 0 2 1142.13 1316.23 9.92 o -4 0 2 1133.85 1165.72 8.71 o -2 0 2 271.30 269.85 3.95 o -1 0 2 364.06 406.36 4.97 o 0 0 2 731.01 763.91 6.62 o 2 0 2 1194.62 1184.95 9.03 o 3 0 2 1886.87 1898.50 16.17 o 4 0 2 2961.22 3066.55 21.35 o 5 0 2 309.73 333.92 3.34 o 6 0 2 0.45 0.22 0.28 o 7 0 2 173.28 162.86 2.34 o 8 0 2 19.32 17.50 1.24 o 9 0 2 27.45 26.99 2.04 o 10 0 2 207.60 211.57 6.16 o 11 0 2 38.47 43.89 3.57 o 12 0 2 0.20 2.09 1.98 o -13 1 2 21.18 19.85 2.42 o -12 1 2 93.26 94.24 3.50 o -11 1 2 36.39 36.96 1.74 o -10 1 2 5.19 4.81 0.52 o -9 1 2 357.48 350.98 2.87 o -8 1 2 664.93 670.65 4.45 o -7 1 2 0.90 -0.07 0.19 o -6 1 2 19.30 12.52 0.40 o -5 1 2 4036.41 4207.47 48.59 o -4 1 2 1213.71 1303.98 6.63 o -3 1 2 276.62 276.22 1.71 o -2 1 2 274.01 255.78 1.69 o -1 1 2 1129.95 1178.15 8.12 o 0 1 2 1549.14 1678.20 19.44 o 1 1 2 1143.07 1210.20 6.16 o 2 1 2 940.88 1001.31 5.65 o 3 1 2 652.48 611.97 3.57 o 4 1 2 155.63 146.32 1.29 o 5 1 2 24.22 27.23 0.58 o 6 1 2 43.96 39.65 0.78 o 7 1 2 0.32 0.02 0.26 o 8 1 2 137.66 137.38 2.07 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