#------------------------------------------------------------------------------ #$Date: 2023-12-23 04:57:49 +0200 (Sat, 23 Dec 2023) $ #$Revision: 288527 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022992.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_2022992 _cell_angle_alpha 79.267 _cell_angle_beta 83.193 _cell_angle_gamma 64.076 _cell_length_a 6.8465 _cell_length_b 7.1097 _cell_length_c 7.2090 _exptl_crystal_F_000 179.00 _reflns_d_resolution_high 0.7337 _cod_data_source_file pk2702Isup2.hkl _cod_data_source_block I _shelx_title ' shi_1872_rola_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 117.32 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 1 0 0 3339.45 3227.05 39.26 o 2 0 0 10.48 9.32 0.33 o 3 0 0 973.01 941.16 8.21 o 4 0 0 255.06 245.09 5.11 o 5 0 0 88.86 89.67 3.02 o 6 0 0 44.82 46.13 2.29 o 7 0 0 7.25 5.81 1.51 o -7 1 0 10.83 12.51 2.20 o -6 1 0 180.51 182.97 5.41 o -5 1 0 498.49 494.34 9.45 o -4 1 0 253.77 240.68 5.48 o -3 1 0 35.41 31.03 1.43 o -2 1 0 284.87 254.94 3.13 o -1 1 0 323.03 350.21 3.44 o 0 1 0 526.13 527.93 14.01 o 1 1 0 885.78 868.36 7.77 o 2 1 0 440.33 467.82 4.87 o 3 1 0 380.54 365.81 3.43 o 4 1 0 415.92 425.18 4.53 o 5 1 0 259.55 249.41 4.66 o 6 1 0 2.84 2.62 0.67 o 7 1 0 8.33 10.82 1.96 o 8 1 0 133.91 141.84 8.17 o -6 2 0 2.89 3.26 0.71 o -5 2 0 141.19 137.98 4.57 o -4 2 0 9.50 9.58 1.24 o -3 2 0 1.38 1.52 0.94 o -2 2 0 905.99 891.10 12.66 o -1 2 0 224.13 188.28 5.41 o 0 2 0 538.67 612.77 8.66 o 1 2 0 43.18 40.53 0.91 o 2 2 0 381.10 380.97 3.58 o 3 2 0 2189.96 2257.59 28.88 o 4 2 0 1358.34 1397.39 19.52 o 5 2 0 192.62 198.11 7.19 o 6 2 0 617.14 604.78 16.18 o 7 2 0 559.32 544.35 16.94 o 8 2 0 92.27 95.17 6.46 o -6 3 0 27.90 21.04 2.65 o -5 3 0 3.65 3.12 0.96 o -4 3 0 26.16 26.46 2.55 o -3 3 0 244.46 236.30 8.03 o -2 3 0 213.11 224.65 7.31 o -1 3 0 424.34 398.93 10.14 o 0 3 0 959.35 917.13 18.43 o 1 3 0 310.85 284.36 3.91 o 2 3 0 323.10 298.87 3.43 o 3 3 0 1475.68 1544.88 18.01 o 4 3 0 431.91 406.57 8.06 o 5 3 0 2.13 1.89 0.43 o 6 3 0 137.51 148.19 6.65 o 7 3 0 174.21 178.76 8.21 o 8 3 0 35.70 33.63 3.55 o -5 4 0 36.93 38.95 3.73 o -4 4 0 92.49 88.91 5.33 o -3 4 0 47.68 46.48 3.51 o -2 4 0 138.85 137.20 5.95 o -1 4 0 273.00 274.18 8.52 o 0 4 0 1.22 1.75 0.62 o 1 4 0 158.94 154.59 3.42 o 2 4 0 541.20 526.09 8.13 o 3 4 0 3.73 6.70 0.53 o 4 4 0 245.79 244.36 3.05 o 5 4 0 384.79 369.04 7.57 o 6 4 0 2.74 2.42 0.56 o 7 4 0 25.31 26.97 2.99 o 8 4 0 118.82 108.48 6.77 o -4 5 0 69.54 69.71 5.17 o -3 5 0 81.92 85.68 5.38 o -2 5 0 250.86 240.15 8.98 o -1 5 0 332.86 322.03 10.23 o 0 5 0 113.82 110.14 5.05 o 1 5 0 139.92 138.24 3.50 o 2 5 0 268.75 253.08 5.11 o 3 5 0 94.97 86.29 2.36 o 4 5 0 70.94 76.61 1.96 o 5 5 0 157.40 156.01 6.61 o 6 5 0 325.15 326.89 7.61 o 7 5 0 282.65 296.09 7.72 o 8 5 0 34.09 29.92 3.49 o -3 6 0 158.80 158.53 8.23 o -2 6 0 22.60 23.52 2.76 o -1 6 0 42.99 43.36 3.65 o 0 6 0 359.33 339.55 10.82 o 1 6 0 175.28 174.68 4.33 o 2 6 0 343.45 339.19 10.72 o 3 6 0 370.50 380.01 5.84 o 4 6 0 11.86 8.89 0.69 o 5 6 0 9.17 9.67 1.07 o 6 6 0 224.28 219.20 6.06 o 7 6 0 108.59 116.35 8.61 o 8 6 0 41.79 43.98 4.33 o -1 7 0 3.93 5.24 1.30 o 0 7 0 21.12 19.10 2.45 o 1 7 0 322.31 329.53 10.93 o 2 7 0 426.25 438.81 13.28 o 3 7 0 151.89 153.50 3.48 o 4 7 0 193.76 193.59 4.03 o 5 7 0 424.61 405.15 8.56 o 6 7 0 87.95 83.83 3.63 o 7 7 0 6.39 6.20 1.01 o 8 7 0 59.53 54.90 4.66 o 0 8 0 88.22 89.27 6.06 o 1 8 0 109.37 105.93 6.24 o 2 8 0 11.89 12.26 1.94 o 3 8 0 85.83 84.63 4.90 o 4 8 0 261.69 263.42 6.40 o 5 8 0 185.20 182.77 5.41 o 6 8 0 178.49 183.69 5.79 o 7 8 0 14.38 13.28 1.56 o 2 9 0 23.26 20.54 2.71 o 3 9 0 17.02 17.14 2.53 o 6 9 0 47.69 48.85 4.20 o -7 -8 1 31.14 30.72 3.50 o -6 -8 1 31.32 27.65 2.18 o -5 -8 1 70.18 71.15 3.31 o -4 -8 1 160.05 159.59 7.02 o -3 -8 1 146.67 143.03 4.62 o -2 -8 1 122.65 117.58 6.40 o -1 -8 1 145.61 147.97 7.69 o -7 -7 1 26.09 32.52 2.47 o -6 -7 1 64.55 64.79 3.28 o -5 -7 1 290.40 286.69 9.34 o -4 -7 1 5.66 4.96 0.82 o -3 -7 1 27.13 25.60 1.61 o -2 -7 1 242.85 254.38 9.15 o -1 -7 1 252.78 239.71 9.37 o 0 -7 1 48.53 48.40 4.09 o 1 -7 1 78.73 75.78 5.55 o -7 -6 1 106.98 113.51 4.62 o -6 -6 1 234.64 245.89 6.72 o -5 -6 1 215.44 232.75 6.05 o -4 -6 1 179.42 183.79 3.77 o -3 -6 1 60.68 62.95 2.42 o -2 -6 1 27.20 29.51 1.93 o -1 -6 1 94.08 95.54 6.27 o 0 -6 1 104.61 101.42 5.53 o 1 -6 1 51.49 47.97 3.95 o 2 -6 1 75.71 80.34 5.52 o -8 -5 1 11.93 10.14 1.59 o -7 -5 1 157.74 149.21 5.33 o -6 -5 1 89.46 98.27 3.90 o -5 -5 1 9.58 5.86 0.82 o -4 -5 1 212.70 215.24 6.30 o -3 -5 1 224.71 217.06 4.28 o -2 -5 1 20.05 15.80 1.05 o -1 -5 1 121.53 113.22 2.99 o 0 -5 1 45.27 46.25 1.73 o 1 -5 1 55.16 60.71 4.05 o 2 -5 1 123.63 117.46 6.17 o 3 -5 1 12.07 14.70 2.22 o 4 -5 1 22.67 26.89 3.26 o -9 -4 1 57.28 48.59 4.75 o -8 -4 1 115.65 106.58 6.81 o -7 -4 1 39.70 37.45 2.51 o -6 -4 1 173.32 173.62 5.28 o -5 -4 1 298.87 315.12 6.43 o -4 -4 1 20.21 18.79 0.82 o -3 -4 1 162.04 161.66 3.00 o -2 -4 1 1062.08 1086.51 14.92 o -1 -4 1 530.95 527.22 8.65 o 0 -4 1 39.20 34.70 2.55 o 1 -4 1 245.38 247.04 8.16 o 2 -4 1 318.84 323.07 10.25 o 3 -4 1 75.40 81.88 4.94 o 4 -4 1 32.72 34.16 3.36 o 5 -4 1 9.29 11.14 1.97 o -8 -3 1 135.93 139.93 7.74 o -7 -3 1 273.40 246.71 10.02 o -6 -3 1 764.52 742.95 13.31 o -5 -3 1 626.93 635.26 16.20 o -4 -3 1 497.51 512.10 10.38 o -3 -3 1 2063.77 2192.78 19.44 o -2 -3 1 857.90 908.91 8.73 o -1 -3 1 276.80 286.92 4.77 o 0 -3 1 198.19 190.40 3.40 o 1 -3 1 168.16 193.65 6.36 o 2 -3 1 25.71 23.32 1.24 o 3 -3 1 417.21 423.03 11.94 o 4 -3 1 3.69 4.21 1.07 o 5 -3 1 0.41 1.97 0.90 o 6 -3 1 28.33 31.16 3.26 o -8 -2 1 31.43 33.30 3.69 o -7 -2 1 233.38 221.77 9.37 o -6 -2 1 82.14 80.02 4.92 o -5 -2 1 2.04 2.28 0.28 o -4 -2 1 188.46 181.97 3.27 o -3 -2 1 1098.78 1121.88 10.49 o -2 -2 1 787.56 775.44 7.24 o -1 -2 1 53.51 49.95 0.94 o 0 -2 1 567.19 571.58 10.26 o 1 -2 1 674.14 676.16 9.31 o 2 -2 1 182.57 200.84 5.06 o 3 -2 1 30.54 25.17 1.59 o 4 -2 1 43.75 48.16 2.44 o 5 -2 1 174.43 171.99 5.34 o 6 -2 1 149.12 151.12 5.30 o -8 -1 1 70.79 71.35 5.44 o -7 -1 1 0.86 0.66 0.51 o -6 -1 1 15.33 12.69 1.90 o -5 -1 1 323.94 329.24 8.74 o -4 -1 1 199.04 192.84 2.85 o -3 -1 1 65.44 52.87 1.15 o -2 -1 1 2096.91 2173.71 15.63 o -1 -1 1 343.96 332.65 3.40 o 0 -1 1 2593.85 2660.67 46.14 o 1 -1 1 13764.72 12880.81 145.66 o 2 -1 1 2345.26 2337.54 27.25 o 3 -1 1 24.21 24.76 1.85 o 4 -1 1 162.78 151.71 4.29 o 5 -1 1 116.52 125.25 7.12 o 6 -1 1 80.05 81.47 3.50 o 7 -1 1 1.19 1.11 0.74 o -7 0 1 9.63 10.25 2.00 o -6 0 1 13.66 13.32 0.92 o -5 0 1 385.86 394.94 8.83 o -4 0 1 1468.07 1500.03 20.67 o -3 0 1 604.80 603.12 7.67 o -2 0 1 58.33 67.21 1.04 o -1 0 1 309.97 301.15 2.75 o 0 0 1 1639.72 1696.56 20.68 o 1 0 1 346.76 362.50 3.53 o 2 0 1 64.59 49.57 0.98 o 3 0 1 739.45 765.39 8.56 o 4 0 1 323.45 316.05 8.18 o 5 0 1 55.06 58.17 2.04 o 6 0 1 87.28 88.36 3.37 o 7 0 1 15.19 17.11 2.59 o -7 1 1 74.57 79.52 5.75 o -6 1 1 41.70 40.55 2.31 o -5 1 1 5.73 5.01 0.62 o -4 1 1 217.86 206.25 3.93 o -3 1 1 52.33 41.18 1.77 o -2 1 1 17.81 15.28 0.62 o -1 1 1 1216.51 1221.89 11.10 o 0 1 1 11.13 12.83 0.84 o 1 1 1 35.44 39.39 0.73 o 2 1 1 23.93 24.61 0.54 o 3 1 1 118.96 118.92 1.61 o 4 1 1 1622.00 1666.12 17.54 o 5 1 1 870.94 852.74 10.05 o 6 1 1 42.84 47.00 2.59 o 7 1 1 286.76 288.19 11.54 o 8 1 1 335.61 328.85 13.32 o -6 2 1 191.20 194.15 7.77 o -5 2 1 154.21 155.13 6.46 o -4 2 1 1.36 0.79 0.78 o -3 2 1 1.02 0.95 0.26 o -2 2 1 885.61 840.45 17.57 o -1 2 1 1235.32 1237.24 23.60 o 0 2 1 158.77 144.31 2.92 o 1 2 1 848.96 875.42 9.19 o 2 2 1 1407.93 1386.81 11.05 o 3 2 1 301.04 295.31 7.90 o 4 2 1 714.11 716.91 12.15 o 5 2 1 300.75 280.00 5.58 o 6 2 1 21.54 26.06 2.55 o 7 2 1 56.09 60.46 4.40 o 8 2 1 54.18 48.99 3.14 o -6 3 1 118.05 119.59 6.45 o -5 3 1 114.35 116.26 5.99 o -4 3 1 156.16 160.08 6.81 o -3 3 1 273.09 262.74 6.03 o -2 3 1 24.06 16.56 1.68 o -1 3 1 364.65 370.21 9.64 o 0 3 1 1077.50 1097.58 21.57 o 1 3 1 191.08 230.13 4.24 o 2 3 1 83.37 71.29 1.27 o 3 3 1 1003.63 1051.53 11.51 o 4 3 1 12.32 7.13 0.74 o 5 3 1 82.58 80.26 4.16 o 6 3 1 245.49 238.35 8.64 o 7 3 1 9.58 10.41 1.80 o 8 3 1 7.12 5.79 1.40 o -5 4 1 38.96 31.71 3.24 o -4 4 1 147.60 140.94 6.85 o -3 4 1 282.45 282.84 9.78 o -2 4 1 299.40 290.83 6.60 o -1 4 1 483.89 487.47 12.49 o 0 4 1 721.10 739.05 16.40 o 1 4 1 434.72 398.97 9.86 o 2 4 1 214.87 211.32 4.07 o 3 4 1 156.05 138.85 2.55 o 4 4 1 128.76 122.96 2.40 o 5 4 1 207.81 208.06 5.16 o 6 4 1 65.97 63.53 4.15 o 7 4 1 179.83 184.99 8.20 o 8 4 1 282.07 287.48 11.40 o -4 5 1 3.11 3.13 1.07 o -3 5 1 54.87 57.04 4.34 o -2 5 1 517.94 527.30 14.80 o -1 5 1 104.09 91.99 4.86 o 0 5 1 40.56 36.25 2.78 o 2 5 1 618.76 634.86 9.64 o 3 5 1 534.97 536.46 7.07 o 4 5 1 178.86 196.12 4.92 o 5 5 1 4.01 3.64 0.64 o 6 5 1 51.15 52.95 2.66 o 7 5 1 117.77 105.76 6.08 o 8 5 1 59.04 58.25 4.86 o -3 6 1 17.26 16.43 2.46 o -2 6 1 34.81 29.88 3.11 o -1 6 1 16.65 14.27 2.05 o 0 6 1 7.85 6.09 1.21 o 1 6 1 36.56 33.80 2.76 o 2 6 1 509.27 503.93 7.01 o 3 6 1 1063.81 1079.36 12.82 o 4 6 1 256.67 245.31 4.33 o 5 6 1 117.85 119.73 3.96 o 6 6 1 548.65 531.18 10.46 o 7 6 1 136.93 126.08 6.78 o 8 6 1 0.87 1.18 0.17 o -1 7 1 76.28 75.24 5.20 o 0 7 1 100.51 94.75 5.59 o 1 7 1 332.55 323.49 10.78 o 2 7 1 195.93 196.97 5.11 o 3 7 1 5.06 5.58 0.60 o 4 7 1 253.73 241.71 4.54 o 5 7 1 459.47 458.78 9.89 o 6 7 1 151.56 155.32 4.98 o 7 7 1 155.05 154.97 5.35 o 0 8 1 50.08 47.60 4.21 o 1 8 1 152.74 149.87 7.35 o 2 8 1 9.02 10.31 1.10 o 3 8 1 41.38 38.51 2.20 o 4 8 1 25.60 27.10 2.65 o 5 8 1 130.96 136.16 6.67 o 6 8 1 49.68 52.19 3.05 o 7 8 1 40.22 41.26 2.71 o 2 9 1 18.28 15.48 2.25 o 3 9 1 104.18 96.61 5.67 o 5 9 1 119.53 117.98 6.42 o 6 9 1 139.62 138.06 7.32 o -6 -8 2 34.58 34.65 3.57 o -5 -8 2 23.14 24.04 2.84 o -4 -8 2 154.77 154.41 7.24 o -3 -8 2 8.53 8.70 1.61 o -2 -8 2 11.47 7.36 1.61 o -1 -8 2 85.51 80.47 5.66 o -7 -7 2 9.47 7.78 1.78 o -6 -7 2 134.95 145.77 5.24 o -5 -7 2 225.05 224.60 6.86 o -4 -7 2 96.68 102.65 3.74 o -3 -7 2 52.28 58.95 3.95 o -2 -7 2 52.02 53.75 3.96 o -1 -7 2 18.05 18.56 2.41 o 0 -7 2 8.64 7.49 1.50 o 1 -7 2 34.07 34.57 3.80 o -7 -6 2 13.31 11.83 1.48 o -6 -6 2 88.55 83.78 3.77 o -5 -6 2 66.23 71.88 3.20 o -4 -6 2 2.19 2.87 0.43 o -3 -6 2 87.09 94.53 3.16 o -2 -6 2 53.87 52.47 3.54 o -1 -6 2 28.09 27.37 2.71 o 0 -6 2 47.86 47.31 3.82 o 1 -6 2 2.80 3.78 1.16 o 2 -6 2 37.95 33.01 3.61 o -7 -5 2 201.63 199.23 6.40 o -6 -5 2 95.26 95.27 3.99 o -5 -5 2 63.38 73.56 3.20 o -4 -5 2 201.21 204.35 4.91 o -3 -5 2 153.58 160.26 4.65 o -2 -5 2 65.25 66.48 3.98 o -1 -5 2 289.47 294.79 5.48 o 0 -5 2 305.78 314.25 10.15 o 1 -5 2 38.55 42.11 3.45 o 2 -5 2 36.10 40.35 3.63 o 3 -5 2 95.78 99.16 6.17 o -8 -4 2 24.65 17.20 2.67 o -7 -4 2 134.18 134.35 7.11 o -6 -4 2 473.66 452.43 9.74 o -5 -4 2 1089.03 1070.88 13.21 o -4 -4 2 321.16 317.00 5.88 o -3 -4 2 381.23 386.25 6.80 o -2 -4 2 1752.19 1826.53 24.06 o -1 -4 2 373.65 390.00 14.63 o 0 -4 2 31.94 37.84 2.76 o 1 -4 2 94.03 90.60 4.73 o 2 -4 2 18.57 20.38 2.34 o 3 -4 2 0.70 1.62 0.80 o 4 -4 2 85.70 81.40 5.46 o 5 -4 2 6.72 11.15 2.12 o -8 -3 2 35.98 30.84 3.33 o -7 -3 2 62.18 70.79 3.46 o -6 -3 2 192.19 202.70 8.14 o -5 -3 2 167.92 156.60 3.34 o -4 -3 2 16.81 15.31 0.77 o -3 -3 2 68.59 66.74 1.46 o -2 -3 2 723.02 755.18 8.88 o -1 -3 2 688.70 663.95 7.64 o 0 -3 2 148.18 141.89 5.17 o 1 -3 2 80.12 84.55 4.15 o 2 -3 2 229.84 213.07 6.59 o 3 -3 2 144.26 148.75 6.50 o 4 -3 2 6.88 5.81 1.29 o 5 -3 2 2.91 1.72 0.65 o 6 -3 2 91.64 93.18 6.06 o -8 -2 2 5.15 1.75 0.74 o -7 -2 2 232.68 227.12 9.19 o -6 -2 2 1.91 2.34 1.59 o -5 -2 2 85.41 78.92 2.59 o -4 -2 2 600.17 609.21 7.51 o -3 -2 2 598.55 591.06 6.37 o -2 -2 2 37.02 28.46 0.84 o -1 -2 2 733.40 771.93 8.73 o 0 -2 2 753.48 728.18 10.40 o 1 -2 2 1706.52 1773.62 33.44 o 2 -2 2 2852.74 2879.32 29.75 o 3 -2 2 616.79 619.09 9.42 o 4 -2 2 65.07 65.87 3.01 o 5 -2 2 28.87 27.77 2.58 o 6 -2 2 19.22 23.74 5.21 o -8 -1 2 67.05 71.19 5.33 o -7 -1 2 46.30 47.34 3.96 o -6 -1 2 37.44 39.32 3.34 o -5 -1 2 88.56 90.51 2.46 o -4 -1 2 487.28 504.58 5.83 o -3 -1 2 1914.67 1986.90 18.04 o -2 -1 2 1305.07 1340.22 14.26 o -1 -1 2 23.67 33.64 0.97 o 0 -1 2 9.89 13.97 1.32 o 1 -1 2 1802.48 1869.54 19.28 o 2 -1 2 456.73 476.71 12.15 o 3 -1 2 0.97 2.00 0.32 o 4 -1 2 207.53 212.06 8.48 o 5 -1 2 216.04 213.09 6.54 o 6 -1 2 10.59 13.52 1.40 o 7 -1 2 11.40 17.34 2.74 o -7 0 2 6.40 7.11 1.51 o -6 0 2 75.61 77.34 2.38 o -5 0 2 97.86 94.85 3.20 o -4 0 2 81.66 77.89 2.16 o -3 0 2 210.13 188.27 3.30 o -2 0 2 10.53 17.64 0.63 o -1 0 2 438.28 389.09 6.21 o 0 0 2 1549.16 1535.21 19.48 o 1 0 2 108.83 129.54 4.38 o 2 0 2 17.14 14.94 0.65 o 3 0 2 244.15 229.43 3.65 o 4 0 2 62.22 70.64 2.11 o 5 0 2 507.90 519.11 7.88 o 6 0 2 363.30 369.91 14.53 o 7 0 2 31.33 40.52 4.20 o -6 1 2 179.08 179.44 4.17 o -5 1 2 227.88 227.22 8.60 o -4 1 2 398.13 375.07 8.97 o -3 1 2 42.34 41.38 1.79 o -2 1 2 55.29 81.82 1.81 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