#------------------------------------------------------------------------------ #$Date: 2023-09-09 04:38:12 +0300 (Sat, 09 Sep 2023) $ #$Revision: 286287 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022858.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_2022858 _cell_angle_alpha 90.000 _cell_angle_beta 116.424 _cell_angle_gamma 90.000 _cell_length_a 14.4848 _cell_length_b 12.5663 _cell_length_c 15.2708 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.7997 _cod_data_source_file hb8072Isup2.hkl _cod_data_source_block I _shelx_title ' JTM1789a_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 166.89 _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 2 0 0 5818.82 5435.92 43.61 o 4 0 0 341.68 292.83 3.28 o 6 0 0 393.75 426.16 5.24 o 8 0 0 1179.35 1076.08 13.20 o 10 0 0 1.48 1.67 0.56 o 12 0 0 14.85 12.89 1.04 o 14 0 0 159.88 181.11 3.15 o 16 0 0 112.93 109.25 4.27 o 1 1 0 3.32 0.46 0.18 o 2 1 0 22.74 13.22 0.59 o 3 1 0 348.77 354.02 4.12 o 4 1 0 221.83 226.14 2.27 o 5 1 0 131.01 111.70 2.11 o 6 1 0 27.61 26.64 1.08 o 7 1 0 2.83 2.40 0.46 o 8 1 0 72.66 70.86 1.42 o 9 1 0 6.93 7.33 0.52 o 10 1 0 25.01 22.56 0.87 o 11 1 0 106.11 99.29 1.68 o 12 1 0 0.93 0.73 0.41 o 13 1 0 0.68 0.55 0.37 o 14 1 0 15.37 14.68 0.81 o 15 1 0 203.80 225.78 2.34 o 16 1 0 0.97 0.36 0.33 o 1 2 0 46.66 28.47 0.61 o 2 2 0 3190.05 2850.39 21.99 o 3 2 0 582.77 495.52 5.69 o 4 2 0 440.90 422.22 7.51 o 5 2 0 115.75 95.27 2.33 o 6 2 0 8.81 12.42 0.86 o 7 2 0 2049.93 2323.03 14.76 o 8 2 0 471.76 524.20 3.84 o 9 2 0 224.49 215.76 2.27 o 10 2 0 67.93 68.31 1.37 o 11 2 0 236.65 248.18 2.67 o 12 2 0 140.19 147.49 2.04 o 13 2 0 2.33 0.10 0.42 o 14 2 0 1.20 0.85 0.35 o 15 2 0 215.61 214.43 2.51 o 16 2 0 54.36 59.20 2.16 o 1 3 0 1059.18 937.54 10.00 o 2 3 0 1208.73 1146.59 9.93 o 3 3 0 928.79 816.34 7.53 o 4 3 0 27.60 20.06 1.67 o 5 3 0 474.23 423.61 5.37 o 6 3 0 62.09 49.53 1.54 o 7 3 0 202.14 204.48 3.15 o 8 3 0 44.36 46.15 1.07 o 9 3 0 61.38 63.73 1.25 o 10 3 0 8.94 7.15 0.58 o 11 3 0 32.59 32.55 1.02 o 12 3 0 2.37 2.43 0.52 o 13 3 0 2.59 0.73 0.38 o 14 3 0 3.07 2.47 0.45 o 15 3 0 23.21 21.26 0.95 o 0 4 0 24.15 15.78 1.78 o 1 4 0 1725.58 1600.62 12.93 o 2 4 0 2617.57 2455.85 19.61 o 3 4 0 19.15 30.92 1.18 o 4 4 0 188.25 186.61 3.43 o 5 4 0 1195.19 1080.05 8.43 o 6 4 0 1164.13 1231.58 8.38 o 7 4 0 3520.51 3870.64 16.80 o 8 4 0 50.01 60.81 1.15 o 9 4 0 14.79 12.96 0.68 o 10 4 0 128.77 143.77 1.92 o 11 4 0 9.06 6.01 0.51 o 12 4 0 37.39 32.26 1.08 o 13 4 0 23.02 23.57 0.99 o 14 4 0 13.69 10.52 0.77 o 15 4 0 34.78 33.53 1.32 o 1 5 0 209.23 222.02 3.32 o 2 5 0 123.56 106.95 2.53 o 3 5 0 57.11 51.62 1.62 o 4 5 0 375.20 333.49 3.42 o 5 5 0 4.34 7.96 0.72 o 6 5 0 18.44 17.20 1.10 o 7 5 0 67.64 67.59 1.35 o 8 5 0 54.84 44.98 1.10 o 9 5 0 0.83 0.59 0.40 o 10 5 0 0.01 -0.32 0.32 o 11 5 0 52.96 49.80 1.21 o 12 5 0 14.82 12.00 0.76 o 13 5 0 24.11 22.28 0.90 o 14 5 0 73.60 74.56 1.56 o 15 5 0 18.41 19.34 1.16 o 0 6 0 19604.67 20319.35 232.37 o 1 6 0 6143.14 6423.03 38.93 o 2 6 0 3184.80 3049.81 18.29 o 3 6 0 498.76 459.04 4.38 o 4 6 0 131.14 137.71 2.56 o 5 6 0 79.70 77.05 1.87 o 6 6 0 14.82 13.13 0.71 o 7 6 0 1.34 0.62 0.35 o 8 6 0 0.17 0.17 0.35 o 9 6 0 4.31 4.11 0.53 o 10 6 0 0.54 -0.32 0.32 o 11 6 0 50.71 50.53 1.21 o 12 6 0 65.00 74.27 1.59 o 13 6 0 26.49 31.34 1.11 o 14 6 0 24.07 27.47 0.85 o 1 7 0 668.40 749.10 7.90 o 2 7 0 295.82 335.77 4.09 o 3 7 0 664.61 675.75 5.85 o 4 7 0 35.00 22.05 0.83 o 5 7 0 41.37 38.92 1.06 o 6 7 0 91.99 99.57 1.52 o 7 7 0 3.13 4.60 0.47 o 8 7 0 38.40 47.08 1.15 o 9 7 0 0.26 0.06 0.34 o 10 7 0 8.24 7.61 0.58 o 11 7 0 1.28 1.64 0.36 o 12 7 0 0.36 -0.30 0.30 o 13 7 0 8.27 11.58 0.81 o 14 7 0 10.00 9.74 0.93 o 0 8 0 246.87 203.53 3.59 o 1 8 0 295.86 323.60 3.02 o 2 8 0 45.49 60.52 1.71 o 3 8 0 65.41 71.42 1.44 o 4 8 0 192.76 207.33 2.24 o 5 8 0 184.62 166.94 2.00 o 6 8 0 609.08 640.38 4.48 o 7 8 0 219.27 244.93 2.75 o 8 8 0 1086.57 1156.61 6.69 o 9 8 0 72.49 73.64 1.76 o 10 8 0 8.98 7.45 0.54 o 11 8 0 43.90 53.69 1.26 o 12 8 0 5.12 4.52 0.64 o 13 8 0 34.35 31.64 1.47 o 1 9 0 109.56 109.79 1.57 o 2 9 0 796.64 789.20 4.95 o 3 9 0 17.03 17.33 0.83 o 4 9 0 38.57 36.82 1.15 o 5 9 0 413.91 439.04 4.22 o 6 9 0 135.63 138.44 2.10 o 7 9 0 166.66 193.77 2.45 o 8 9 0 52.90 54.72 1.36 o 9 9 0 71.72 74.64 1.55 o 10 9 0 18.70 23.72 1.75 o 11 9 0 16.89 21.48 1.17 o 12 9 0 62.66 58.61 1.38 o 13 9 0 1.12 0.61 0.43 o 0 10 0 83.44 82.21 2.28 o 1 10 0 27.46 21.00 0.86 o 2 10 0 2.80 6.50 0.53 o 3 10 0 9.04 13.80 0.75 o 4 10 0 90.24 93.82 1.90 o 5 10 0 35.82 37.43 1.28 o 6 10 0 931.67 933.89 6.57 o 7 10 0 262.21 297.54 5.66 o 8 10 0 58.10 70.75 1.63 o 9 10 0 0.40 0.87 0.38 o 10 10 0 90.92 88.05 2.10 o 11 10 0 52.35 53.06 1.76 o 12 10 0 2.49 1.25 0.45 o 1 11 0 0.02 -0.47 0.47 o 2 11 0 7.61 3.77 0.43 o 3 11 0 87.70 87.83 1.61 o 4 11 0 49.09 39.90 1.34 o 5 11 0 0.67 -0.53 0.53 o 6 11 0 13.84 9.82 0.65 o 7 11 0 21.88 25.00 1.10 o 8 11 0 2.12 0.65 0.38 o 9 11 0 15.43 16.83 0.87 o 10 11 0 3.11 2.49 0.38 o 11 11 0 24.61 24.18 0.92 o 0 12 0 2.87 -0.41 0.95 o 1 12 0 65.27 57.16 1.42 o 2 12 0 145.71 119.43 2.52 o 3 12 0 0.32 0.04 0.35 o 4 12 0 78.45 69.06 1.43 o 5 12 0 16.14 23.55 0.99 o 6 12 0 0.45 0.34 0.37 o 7 12 0 3.56 3.76 0.46 o 8 12 0 0.81 0.29 0.31 o 9 12 0 0.10 -0.10 0.26 o 10 12 0 10.25 9.93 0.79 o 1 13 0 45.85 44.80 1.17 o 2 13 0 0.97 0.82 0.43 o 3 13 0 13.21 17.04 1.12 o 4 13 0 15.86 16.26 1.14 o 5 13 0 0.10 0.47 0.38 o 6 13 0 0.01 -0.25 0.25 o 7 13 0 52.30 54.95 1.24 o 8 13 0 5.69 8.49 0.60 o 9 13 0 2.22 1.37 0.43 o 0 14 0 87.93 96.77 3.26 o 1 14 0 22.39 22.92 0.94 o 2 14 0 1.11 1.14 0.40 o 3 14 0 1.47 -0.31 0.31 o 4 14 0 1.92 2.19 0.39 o 5 14 0 27.30 28.64 1.19 o 6 14 0 0.76 0.11 0.26 o 7 14 0 6.31 8.44 0.71 o 1 15 0 2.50 1.92 0.44 o 2 15 0 18.93 20.95 1.21 o 3 15 0 0.26 -0.33 0.33 o 4 15 0 10.69 16.64 1.33 o -15 0 1 4.86 5.49 2.11 o -13 0 1 16.92 21.36 1.39 o -11 0 1 5.36 3.85 0.67 o -9 0 1 2.08 2.90 0.72 o -7 0 1 10.84 15.51 2.09 o -5 0 1 163.93 133.31 2.66 o -3 0 1 281.45 191.13 2.84 o -1 0 1 17.16 14.79 0.50 o 1 0 1 73.35 59.69 0.81 o 3 0 1 70.89 79.50 1.72 o 5 0 1 740.74 649.77 7.70 o 7 0 1 302.40 297.82 4.53 o 9 0 1 25.71 19.81 1.39 o 11 0 1 16.34 19.26 1.22 o 13 0 1 0.12 -0.05 0.57 o 15 0 1 343.20 351.86 7.21 o -16 1 1 87.30 88.46 1.73 o -15 1 1 272.50 315.61 3.11 o -14 1 1 22.39 26.77 1.00 o -13 1 1 2.50 3.62 0.71 o -12 1 1 8.67 8.01 0.58 o -11 1 1 15.52 16.02 0.74 o -10 1 1 63.92 56.92 1.18 o -9 1 1 47.45 49.61 1.16 o -8 1 1 139.44 134.96 2.43 o -7 1 1 129.40 130.01 2.34 o -6 1 1 155.75 165.19 2.63 o -5 1 1 1597.36 1622.18 11.35 o -4 1 1 15053.32 13785.18 77.81 o -3 1 1 27852.52 28381.62 2276.45 o -2 1 1 220.27 208.01 1.97 o -1 1 1 6217.21 5938.54 50.67 o 1 1 1 8.11 12.74 0.64 o 2 1 1 2303.60 2195.68 16.77 o 3 1 1 7039.46 6635.17 38.78 o 4 1 1 4843.40 4672.06 25.75 o 5 1 1 4541.84 4643.59 23.47 o 6 1 1 446.02 492.30 4.29 o 7 1 1 205.68 215.18 2.66 o 8 1 1 438.34 464.87 3.72 o 9 1 1 1.85 2.17 0.39 o 10 1 1 145.77 157.00 2.28 o 11 1 1 13.11 16.08 0.95 o 12 1 1 15.34 12.88 0.80 o 13 1 1 51.35 52.73 1.39 o 14 1 1 844.67 969.51 16.78 o 15 1 1 27.26 24.87 0.99 o -16 2 1 1.20 0.39 0.31 o -15 2 1 6.17 5.18 0.46 o -14 2 1 14.37 15.56 0.84 o -13 2 1 3.01 2.64 0.42 o -12 2 1 26.57 26.55 0.96 o -11 2 1 15.13 19.86 0.86 o -10 2 1 137.04 135.52 1.77 o -9 2 1 2.09 2.97 0.41 o -8 2 1 74.60 84.37 1.72 o -7 2 1 224.09 218.23 2.72 o -6 2 1 118.30 127.41 2.07 o -5 2 1 10.48 11.07 0.74 o -4 2 1 319.74 286.15 4.19 o -3 2 1 473.39 421.17 3.76 o -2 2 1 67.59 52.28 1.09 o -1 2 1 99.94 88.13 1.58 o 0 2 1 524.91 462.26 3.79 o 1 2 1 73.84 54.01 1.24 o 2 2 1 908.93 798.12 6.77 o 3 2 1 11.70 14.84 0.98 o 4 2 1 168.52 143.82 2.56 o 5 2 1 424.74 422.70 5.31 o 6 2 1 120.58 120.29 2.09 o 7 2 1 57.59 64.35 1.77 o 8 2 1 362.89 363.57 3.02 o 9 2 1 29.14 26.80 0.90 o 10 2 1 116.58 111.78 1.65 o 11 2 1 3.86 1.92 0.42 o 12 2 1 26.23 31.22 1.01 o 13 2 1 0.94 0.20 0.40 o 14 2 1 40.29 43.57 1.58 o 15 2 1 112.61 121.04 2.71 o -16 3 1 1.71 0.51 0.33 o -15 3 1 20.69 19.67 0.82 o -14 3 1 0.07 -0.07 0.33 o -13 3 1 1.76 1.46 0.37 o -12 3 1 32.76 29.46 0.95 o -11 3 1 88.53 100.39 1.74 o -10 3 1 57.07 63.20 1.26 o -9 3 1 559.12 553.89 3.82 o -8 3 1 202.17 193.90 2.04 o -7 3 1 656.01 669.71 5.15 o -6 3 1 1017.82 1038.88 7.26 o -5 3 1 57.09 32.85 1.19 o -4 3 1 114.97 102.27 1.81 o -3 3 1 1405.85 1364.13 8.98 o -2 3 1 38.51 37.31 1.02 o -1 3 1 8044.73 7438.35 56.12 o 0 3 1 4091.06 3762.24 23.96 o 1 3 1 3711.52 3809.21 26.11 o 2 3 1 9125.88 8794.47 54.11 o 3 3 1 2371.76 2129.98 15.89 o 4 3 1 1693.84 1621.97 13.17 o 5 3 1 1443.52 1479.30 11.73 o 6 3 1 1083.10 1097.69 8.26 o 7 3 1 7813.81 8447.59 37.11 o 8 3 1 1307.75 1378.19 6.84 o 9 3 1 107.25 104.51 1.53 o 10 3 1 18.62 18.57 0.79 o 11 3 1 7.50 6.61 0.52 o 12 3 1 61.35 62.07 1.49 o 13 3 1 0.31 0.29 0.33 o 14 3 1 12.50 15.40 0.81 o 15 3 1 3.83 4.59 0.52 o -16 4 1 0.01 0.00 0.35 o -15 4 1 3.60 2.84 0.36 o -14 4 1 0.07 -0.29 0.29 o -13 4 1 0.12 -0.32 0.32 o -12 4 1 31.70 31.10 1.12 o -11 4 1 5.97 6.59 0.54 o -10 4 1 62.56 68.67 1.44 o -9 4 1 100.86 105.92 1.59 o -8 4 1 95.38 110.13 1.68 o -7 4 1 265.38 286.13 3.54 o -6 4 1 13.46 11.24 0.79 o -5 4 1 301.21 265.27 3.07 o -4 4 1 0.95 1.02 0.52 o -3 4 1 994.35 918.83 6.97 o -2 4 1 47.92 31.69 1.39 o -1 4 1 25.78 18.13 0.96 o 0 4 1 7.80 4.31 0.61 o 1 4 1 8.09 11.19 0.83 o 2 4 1 612.54 607.65 5.34 o 3 4 1 0.02 -0.09 0.34 o 4 4 1 1191.18 1092.01 11.67 o 5 4 1 0.16 -0.22 0.46 o 6 4 1 466.35 441.82 4.67 o 7 4 1 1.21 0.38 0.40 o 8 4 1 0.09 -0.04 0.33 o 9 4 1 18.39 18.03 0.78 o 10 4 1 0.64 0.63 0.38 o 11 4 1 0.01 -0.14 0.35 o 12 4 1 3.62 3.60 0.44 o 13 4 1 2.05 1.87 0.52 o 14 4 1 41.59 40.24 1.06 o 15 4 1 30.72 34.85 1.60 o -15 5 1 62.82 67.37 1.62 o -14 5 1 6.20 5.89 0.59 o -13 5 1 11.36 9.14 0.67 o -12 5 1 6.23 9.18 0.79 o -11 5 1 252.79 281.56 2.97 o -10 5 1 110.15 121.36 1.78 o -9 5 1 287.36 297.28 2.72 o -8 5 1 1189.98 1266.77 6.36 o -7 5 1 580.83 630.12 4.36 o -6 5 1 0.28 -0.27 0.46 o -5 5 1 11.80 15.63 0.95 o -4 5 1 135.09 141.00 2.43 o -3 5 1 558.91 593.46 6.71 o -2 5 1 336.89 309.59 4.50 o -1 5 1 1800.16 1830.69 14.83 o 0 5 1 2367.34 2543.41 19.43 o 1 5 1 798.08 895.77 9.08 o 2 5 1 271.99 223.76 3.56 o 3 5 1 19.61 23.03 1.03 o 4 5 1 76.51 61.50 1.55 o 5 5 1 134.69 128.52 2.34 o 6 5 1 19.46 27.68 1.11 o 7 5 1 35.42 43.19 1.04 o 8 5 1 45.73 44.76 1.07 o 9 5 1 10.29 10.63 0.84 o 10 5 1 62.67 62.24 1.28 o 11 5 1 22.91 21.50 0.97 o 12 5 1 12.08 9.88 1.13 o 13 5 1 10.80 7.58 0.68 o 14 5 1 50.69 52.63 1.42 o -15 6 1 7.40 4.07 0.46 o -14 6 1 5.15 2.79 0.40 o -13 6 1 11.41 10.29 0.68 o -12 6 1 6.01 4.30 0.47 o -11 6 1 30.04 25.86 1.01 o -10 6 1 17.65 16.20 0.78 o -9 6 1 0.24 -0.33 0.33 o -8 6 1 46.13 41.72 1.04 o -7 6 1 16.47 13.77 0.80 o -6 6 1 75.16 60.74 1.27 o -5 6 1 20.80 19.99 1.16 o -4 6 1 0.23 1.19 0.47 o -3 6 1 936.02 912.34 7.17 o -2 6 1 752.19 783.52 7.66 o -1 6 1 2433.63 2456.54 19.49 o 0 6 1 2008.29 1991.85 17.12 o 1 6 1 1763.60 1721.73 16.87 o 2 6 1 112.03 99.61 1.95 o 3 6 1 567.03 541.87 4.70 o 4 6 1 57.92 60.36 1.75 o 5 6 1 12.26 9.35 0.59 o 6 6 1 65.16 65.56 1.23 o 7 6 1 30.05 29.56 0.92 o 8 6 1 1.38 -0.34 0.37 o 9 6 1 23.42 22.02 0.84 o 10 6 1 13.47 11.15 0.88 o 11 6 1 19.35 22.07 0.93 o 12 6 1 16.34 17.36 0.96 o 13 6 1 0.26 -0.34 0.34 o 14 6 1 35.45 33.71 1.16 o -14 7 1 40.62 40.38 2.00 o -13 7 1 8.17 6.14 0.64 o -12 7 1 105.98 118.65 1.93 o -11 7 1 43.28 40.41 1.16 o -10 7 1 79.03 79.45 1.46 o -9 7 1 10.56 9.18 0.59 o -8 7 1 243.11 261.83 2.73 o -7 7 1 50.34 51.09 1.21 o -6 7 1 58.18 66.18 1.26 o -5 7 1 94.70 101.85 1.65 o -4 7 1 36.64 35.52 1.19 o -3 7 1 1873.61 1949.13 17.95 o -2 7 1 51.23 60.05 1.83 o -1 7 1 161.02 201.11 3.58 o 0 7 1 517.19 689.86 7.46 o 1 7 1 439.37 516.23 6.18 o 2 7 1 37.34 44.05 1.71 o 3 7 1 240.34 207.66 2.40 o 4 7 1 0.03 0.50 0.40 o 5 7 1 7.29 5.79 0.60 o 6 7 1 427.76 447.87 3.26 o 7 7 1 8.80 6.30 0.55 o 8 7 1 170.61 186.48 2.23 o 9 7 1 268.82 289.23 2.73 o 10 7 1 1.54 0.72 0.36 o 11 7 1 34.99 38.83 1.08 o 12 7 1 0.10 -0.35 0.35 o 13 7 1 56.93 55.33 1.51 o 14 7 1 19.08 18.01 1.68 o -14 8 1 2.68 1.81 0.33 o -13 8 1 16.70 14.88 0.87 o -12 8 1 40.92 43.45 1.15 o -11 8 1 0.60 0.22 0.37 o -10 8 1 236.87 249.33 2.59 o -9 8 1 395.36 404.39 3.54 o -8 8 1 20.05 19.71 1.12 o -7 8 1 469.71 476.05 3.92 o -6 8 1 709.97 749.42 4.67 o -5 8 1 122.49 118.98 1.70 o -4 8 1 41.53 26.31 0.94 o -3 8 1 5.25 3.66 0.46 o -2 8 1 397.49 407.09 4.29 o -1 8 1 90.52 100.58 1.74 o 0 8 1 37.66 42.53 1.18 o 1 8 1 328.32 345.44 3.03 o 2 8 1 27.37 29.07 0.96 o 3 8 1 0.35 0.37 0.30 o 4 8 1 11.57 4.71 0.49 o 5 8 1 79.57 79.76 1.51 o 6 8 1 25.69 30.86 0.98 o 7 8 1 44.15 37.03 1.05 o 8 8 1 48.64 53.98 1.28 o 9 8 1 171.82 184.73 2.31 o 10 8 1 0.01 -0.05 0.34 o 11 8 1 2.47 1.40 0.37 o 12 8 1 1.79 0.87 0.35 o 13 8 1 1.47 1.08 0.42 o -13 9 1 28.33 27.71 1.04 o -12 9 1 130.36 137.68 2.70 o 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