#------------------------------------------------------------------------------ #$Date: 2023-07-29 05:03:55 +0300 (Sat, 29 Jul 2023) $ #$Revision: 285386 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022830.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_2022830 _cell_angle_alpha 90.000 _cell_angle_beta 95.689 _cell_angle_gamma 90.000 _cell_length_a 4.4717 _cell_length_b 11.9367 _cell_length_c 20.1382 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.8078 _cod_data_source_file jq2029IVsup2.hkl _cod_data_source_block IV _shelx_title ' bmk2260b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.70 _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 1 0 0 12.32 9.86 0.73 o 2 0 0 12.31 7.87 1.13 o 3 0 0 163.47 167.71 7.14 o 4 0 0 51.52 48.46 1.46 o 5 0 0 2.16 0.65 0.28 o 1 1 0 1858.58 1812.94 18.16 o 2 1 0 289.35 255.85 3.66 o 3 1 0 1848.70 1901.05 24.53 o 4 1 0 19.64 17.49 0.55 o 5 1 0 15.03 14.31 0.42 o 0 2 0 480.98 487.29 3.93 o 1 2 0 482.42 511.48 20.23 o 2 2 0 133.83 115.55 2.18 o 3 2 0 84.97 89.21 1.18 o 4 2 0 1.26 0.62 0.23 o 5 2 0 0.12 0.24 0.17 o 1 3 0 774.96 765.11 11.45 o 2 3 0 314.49 317.97 4.76 o 3 3 0 448.63 452.19 3.39 o 4 3 0 119.68 121.58 1.60 o 5 3 0 37.40 34.16 0.77 o 0 4 0 3705.18 3343.52 26.67 o 1 4 0 520.50 479.18 4.57 o 2 4 0 1489.73 1386.88 13.87 o 3 4 0 4.48 3.67 0.25 o 4 4 0 45.56 48.37 0.95 o 5 4 0 1.65 2.08 0.29 o 1 5 0 1.86 2.48 0.65 o 2 5 0 772.63 776.49 11.97 o 3 5 0 9.36 7.16 0.34 o 4 5 0 70.94 71.65 1.33 o 5 5 0 10.00 11.41 0.55 o 0 6 0 551.11 752.03 29.78 o 1 6 0 18.73 14.35 1.30 o 2 6 0 0.50 2.84 0.84 o 3 6 0 5.63 5.87 0.34 o 4 6 0 3.35 2.56 0.28 o 5 6 0 1.09 1.05 0.21 o 1 7 0 35.95 30.81 1.59 o 2 7 0 361.54 353.11 2.94 o 3 7 0 91.49 89.02 1.84 o 4 7 0 30.83 33.27 1.15 o 0 8 0 146.00 160.25 4.67 o 1 8 0 351.98 339.07 4.54 o 2 8 0 0.81 1.22 0.26 o 3 8 0 3.48 4.24 0.40 o 4 8 0 11.88 12.31 0.81 o 1 9 0 142.65 132.83 2.72 o 2 9 0 652.80 629.22 9.90 o 3 9 0 12.18 11.53 0.54 o 4 9 0 3.03 2.65 0.27 o 0 10 0 19.96 22.36 1.13 o 1 10 0 26.70 29.42 1.05 o 2 10 0 3.41 5.57 0.55 o 3 10 0 0.05 0.41 0.33 o 1 11 0 10.68 10.31 0.83 o 2 11 0 1.65 2.36 0.33 o 3 11 0 142.42 150.06 2.46 o 0 12 0 123.64 120.17 2.63 o 1 12 0 9.65 7.65 0.69 o 2 12 0 12.28 11.36 0.62 o 3 12 0 2.59 3.86 0.38 o 1 13 0 27.86 27.57 0.79 o 2 13 0 34.12 33.01 1.21 o 0 14 0 4.19 5.78 0.71 o 1 14 0 59.36 55.17 1.09 o -5 1 1 18.33 18.89 0.48 o -4 1 1 137.47 138.37 2.42 o -3 1 1 573.78 565.19 6.14 o -2 1 1 141.82 158.01 2.73 o -1 1 1 1236.78 1213.12 12.86 o 0 1 1 821.82 749.46 6.09 o 1 1 1 1752.94 1876.13 20.05 o 2 1 1 1367.61 1291.58 12.10 o 3 1 1 625.98 600.10 13.74 o 4 1 1 24.27 24.39 0.70 o 5 1 1 157.35 149.60 2.31 o -5 2 1 5.96 8.11 0.32 o -4 2 1 0.94 -0.30 0.37 o -3 2 1 610.27 656.27 6.16 o -2 2 1 363.95 383.73 5.56 o -1 2 1 1978.95 1910.24 15.74 o 0 2 1 2259.90 2399.17 16.91 o 1 2 1 1116.06 1011.82 10.95 o 2 2 1 167.17 150.40 2.89 o 3 2 1 3.80 3.91 0.28 o 4 2 1 61.87 65.36 1.13 o 5 2 1 15.41 15.03 0.48 o -5 3 1 48.62 54.74 1.32 o -4 3 1 32.92 32.14 0.70 o -3 3 1 9.19 10.98 0.36 o -2 3 1 295.50 289.94 15.07 o -1 3 1 69.53 106.03 1.88 o 0 3 1 7606.51 7420.77 52.13 o 1 3 1 2261.05 2177.75 18.59 o 2 3 1 160.02 169.63 4.13 o 3 3 1 104.67 131.10 1.56 o 4 3 1 87.45 86.24 1.61 o 5 3 1 232.03 226.55 2.94 o -5 4 1 3.23 3.07 0.34 o -4 4 1 13.75 12.83 0.44 o -3 4 1 341.70 367.01 4.19 o -2 4 1 1.34 0.69 0.41 o -1 4 1 1.87 3.89 0.38 o 0 4 1 255.06 298.22 2.90 o 1 4 1 13.57 10.30 0.78 o 2 4 1 294.16 354.97 6.84 o 3 4 1 0.09 0.24 0.17 o 4 4 1 27.29 29.84 0.74 o 5 4 1 42.49 40.43 1.08 o -5 5 1 6.85 6.11 0.42 o -4 5 1 9.99 11.91 0.54 o -3 5 1 671.41 735.55 7.24 o -2 5 1 669.38 605.51 8.04 o -1 5 1 1154.70 1202.39 13.94 o 0 5 1 2732.34 2839.29 22.21 o 1 5 1 60.93 55.95 2.41 o 2 5 1 37.70 37.76 2.59 o 3 5 1 5.02 6.68 0.56 o 4 5 1 45.25 46.76 1.05 o 5 5 1 14.18 11.99 0.55 o -5 6 1 5.71 5.93 0.37 o -4 6 1 2.08 2.71 0.30 o -3 6 1 831.39 844.76 5.50 o -2 6 1 122.50 114.78 4.26 o -1 6 1 40.98 23.97 1.28 o 0 6 1 1140.67 1174.32 12.72 o 1 6 1 884.48 878.04 18.14 o 2 6 1 1.87 2.09 0.35 o 3 6 1 197.20 201.72 4.11 o 4 6 1 45.65 51.28 1.53 o 5 6 1 6.43 7.79 0.54 o -4 7 1 4.44 4.09 0.60 o -3 7 1 71.44 69.82 1.36 o -2 7 1 34.21 38.16 0.77 o -1 7 1 159.49 190.28 5.01 o 0 7 1 2.02 0.92 0.36 o 1 7 1 14.87 14.46 1.14 o 2 7 1 288.02 256.69 2.39 o 3 7 1 0.62 2.95 0.31 o 4 7 1 1.29 1.19 0.51 o -4 8 1 3.84 2.71 0.32 o -3 8 1 5.48 6.37 0.44 o -2 8 1 32.58 29.70 0.94 o -1 8 1 11.31 14.54 0.75 o 0 8 1 32.96 32.05 1.44 o 1 8 1 95.31 87.30 1.77 o 2 8 1 808.98 838.65 6.24 o 3 8 1 182.96 202.20 2.74 o 4 8 1 3.13 2.30 0.30 o -4 9 1 32.46 28.82 0.84 o -3 9 1 95.50 96.40 1.57 o -2 9 1 238.15 244.10 3.45 o -1 9 1 157.22 165.97 2.80 o 0 9 1 0.22 0.04 0.20 o 1 9 1 133.90 128.71 2.07 o 2 9 1 13.70 16.63 0.85 o 3 9 1 0.66 0.99 0.26 o 4 9 1 17.40 14.81 0.52 o -3 10 1 38.05 41.14 1.17 o -2 10 1 74.93 73.57 1.72 o -1 10 1 130.57 132.51 2.76 o 0 10 1 104.19 93.98 1.60 o 1 10 1 46.30 56.89 1.49 o 2 10 1 2.26 3.23 0.44 o 3 10 1 53.29 64.15 1.65 o -3 11 1 20.61 21.35 0.74 o -2 11 1 10.35 9.64 0.53 o -1 11 1 13.08 11.79 0.90 o 0 11 1 11.99 8.35 0.53 o 1 11 1 11.82 12.47 0.71 o 2 11 1 11.12 12.99 0.71 o 3 11 1 25.60 23.89 0.79 o -3 12 1 25.61 25.82 0.88 o -2 12 1 1.06 0.73 0.28 o -1 12 1 15.30 21.28 1.33 o 0 12 1 71.48 70.24 1.38 o 1 12 1 4.87 6.12 0.54 o 2 12 1 25.73 24.20 0.72 o 3 12 1 34.01 29.05 0.90 o -2 13 1 23.78 23.87 1.09 o -1 13 1 27.80 27.61 0.78 o 0 13 1 0.57 0.48 0.26 o 1 13 1 6.80 6.67 0.49 o 2 13 1 2.43 2.20 0.35 o -1 14 1 0.25 0.11 0.15 o 0 14 1 0.11 0.33 0.27 o 1 14 1 13.82 14.20 0.45 o -5 0 2 15.13 17.11 0.85 o -4 0 2 24.65 26.26 1.07 o -3 0 2 322.12 382.60 7.38 o -2 0 2 430.34 391.42 10.05 o -1 0 2 4846.85 5087.39 68.82 o 0 0 2 604.44 523.38 8.08 o 1 0 2 31.12 22.83 0.66 o 2 0 2 11.71 15.18 2.84 o 3 0 2 206.03 213.38 8.47 o 4 0 2 1.04 1.14 0.25 o 5 0 2 280.49 300.12 5.77 o -5 1 2 12.04 12.33 0.56 o -4 1 2 121.15 124.05 1.76 o -3 1 2 93.89 99.06 2.08 o -2 1 2 285.63 271.36 4.37 o -1 1 2 20.38 48.17 1.59 o 0 1 2 2907.60 2545.12 179.72 o 1 1 2 307.19 267.21 3.21 o 2 1 2 45.15 31.98 1.22 o 3 1 2 361.44 363.36 5.36 o 4 1 2 101.04 96.26 1.40 o 5 1 2 20.81 21.88 0.63 o -5 2 2 3.78 3.92 0.28 o -4 2 2 9.00 8.97 0.41 o -3 2 2 161.92 208.27 2.66 o -2 2 2 0.17 0.66 0.47 o -1 2 2 7209.12 7418.73 57.00 o 0 2 2 83.93 99.36 1.57 o 1 2 2 3101.69 2909.11 44.29 o 2 2 2 1370.25 1538.67 39.81 o 3 2 2 75.66 68.25 1.12 o 4 2 2 4.57 4.51 0.33 o 5 2 2 2.46 2.95 0.25 o -5 3 2 6.07 7.54 0.51 o -4 3 2 82.15 82.86 1.15 o -3 3 2 1.32 1.90 0.23 o -2 3 2 51.91 46.29 2.01 o -1 3 2 3611.27 3572.05 28.35 o 0 3 2 161.52 167.24 2.23 o 1 3 2 259.43 245.86 4.21 o 2 3 2 2080.45 2104.35 48.51 o 3 3 2 12.77 9.36 0.36 o 4 3 2 40.04 38.55 0.87 o 5 3 2 145.64 134.66 1.53 o -5 4 2 31.73 34.48 1.00 o -4 4 2 21.47 20.34 0.56 o -3 4 2 143.19 133.86 1.56 o -2 4 2 69.31 59.34 2.42 o -1 4 2 266.30 263.17 3.50 o 0 4 2 375.10 322.77 4.19 o 1 4 2 1134.30 1061.87 10.83 o 2 4 2 1705.97 1779.47 21.27 o 3 4 2 6.03 4.29 0.24 o 4 4 2 18.83 19.67 0.63 o 5 4 2 95.98 92.67 1.37 o -5 5 2 1.52 1.57 0.36 o -4 5 2 11.61 10.65 0.47 o -3 5 2 110.13 104.79 1.27 o -2 5 2 15.89 9.47 0.90 o -1 5 2 442.91 482.97 5.43 o 0 5 2 1556.04 1579.97 12.41 o 1 5 2 90.38 95.02 2.59 o 2 5 2 3.90 2.80 0.78 o 3 5 2 162.58 158.63 1.95 o 4 5 2 13.66 16.20 0.63 o 5 5 2 38.11 35.68 1.11 o -5 6 2 0.57 0.80 0.33 o -4 6 2 23.34 26.29 0.91 o -3 6 2 519.34 494.23 3.97 o -2 6 2 25.73 29.69 0.94 o -1 6 2 195.65 190.58 3.32 o 0 6 2 7.06 12.81 0.69 o 1 6 2 814.90 859.82 19.47 o 2 6 2 469.03 449.73 6.16 o 3 6 2 3.46 1.16 0.28 o 4 6 2 13.92 15.88 1.02 o -4 7 2 2.30 2.52 0.33 o -3 7 2 8.23 11.01 0.51 o -2 7 2 136.37 130.45 1.66 o -1 7 2 466.82 488.41 8.71 o 0 7 2 1194.37 1262.77 10.08 o 1 7 2 178.37 192.08 5.15 o 2 7 2 248.15 238.23 1.97 o 3 7 2 46.73 46.57 1.02 o 4 7 2 59.72 68.06 1.71 o -4 8 2 12.38 12.03 0.56 o -3 8 2 111.01 125.45 2.23 o -2 8 2 460.99 483.54 4.70 o -1 8 2 160.50 176.36 4.09 o 0 8 2 3.44 2.03 0.43 o 1 8 2 284.10 291.14 3.26 o 2 8 2 1094.39 1130.42 7.80 o 3 8 2 11.94 9.28 0.53 o 4 8 2 5.14 5.17 0.47 o -4 9 2 0.02 0.24 0.18 o -3 9 2 9.18 7.38 0.55 o -2 9 2 27.57 28.82 1.05 o -1 9 2 200.71 216.28 4.16 o 0 9 2 2.44 1.93 0.23 o 1 9 2 148.46 129.47 2.09 o 2 9 2 6.37 7.40 0.48 o 3 9 2 37.66 39.52 1.36 o 4 9 2 0.09 0.42 0.26 o -3 10 2 13.34 15.21 0.71 o -2 10 2 36.29 36.87 1.02 o -1 10 2 31.95 36.62 1.48 o 0 10 2 6.04 7.61 0.43 o 1 10 2 67.44 71.68 1.70 o 2 10 2 12.93 13.72 0.77 o 3 10 2 39.22 39.26 0.90 o -3 11 2 16.08 19.79 0.70 o -2 11 2 1.07 0.42 0.32 o -1 11 2 12.66 9.41 0.63 o 0 11 2 157.46 139.46 2.39 o 1 11 2 93.56 87.50 1.87 o 2 11 2 157.35 170.04 4.31 o 3 11 2 23.02 23.56 0.77 o -3 12 2 0.23 -0.25 0.25 o -2 12 2 20.04 21.61 0.88 o -1 12 2 35.54 33.40 1.57 o 0 12 2 123.98 126.93 1.91 o 1 12 2 6.62 6.07 0.43 o 2 12 2 0.69 1.25 0.24 o 3 12 2 78.02 72.83 2.11 o -2 13 2 0.01 0.03 0.20 o -1 13 2 29.34 28.61 0.91 o 0 13 2 1.46 0.84 0.29 o 1 13 2 2.73 3.93 0.43 o 2 13 2 3.43 4.96 0.47 o -1 14 2 2.22 1.53 0.24 o 0 14 2 0.98 0.65 0.22 o 1 14 2 0.16 0.07 0.19 o -5 1 3 37.81 40.77 0.96 o -4 1 3 425.73 441.93 4.08 o -3 1 3 134.74 163.01 2.61 o -2 1 3 1.21 1.69 0.51 o -1 1 3 1781.15 1788.39 23.64 o 0 1 3 4868.55 4201.97 48.98 o 1 1 3 2032.45 1838.05 11.76 o 2 1 3 4327.59 4326.02 42.30 o 3 1 3 30.10 24.97 0.66 o 4 1 3 121.38 120.87 1.60 o 5 1 3 10.06 11.47 0.70 o -5 2 3 9.22 12.67 0.65 o -4 2 3 10.39 10.51 0.52 o -3 2 3 52.44 45.79 1.09 o -2 2 3 312.52 269.34 4.29 o -1 2 3 23931.29 22676.34 227.57 o 0 2 3 678.51 593.14 6.69 o 1 2 3 3218.49 3238.55 39.67 o 2 2 3 171.95 199.86 5.19 o 3 2 3 18.04 17.93 0.51 o 4 2 3 37.95 43.70 0.93 o 5 2 3 1.77 3.24 0.35 o -5 3 3 16.91 17.54 0.74 o -4 3 3 165.16 171.32 1.95 o -3 3 3 506.55 497.79 4.39 o -2 3 3 4.91 0.14 0.34 o -1 3 3 158.22 138.26 2.32 o 0 3 3 89.89 88.40 1.42 o 1 3 3 0.89 1.04 0.46 o 2 3 3 33.47 41.89 1.65 o 3 3 3 205.65 185.34 1.87 o 4 3 3 186.01 204.10 3.80 o 5 3 3 47.92 43.38 0.91 o -5 4 3 1.26 1.32 0.27 o -4 4 3 1.14 1.01 0.25 o -3 4 3 14.14 10.99 0.44 o -2 4 3 88.61 91.60 2.44 o -1 4 3 388.29 433.99 4.38 o 0 4 3 449.65 503.22 7.14 o 1 4 3 84.74 95.08 2.44 o 2 4 3 12.96 17.57 1.49 o 3 4 3 14.97 20.38 0.53 o 4 4 3 12.34 12.06 0.49 o 5 4 3 129.92 121.92 1.96 o -5 5 3 13.81 14.76 0.62 o -4 5 3 0.52 0.48 0.21 o -3 5 3 287.02 274.08 3.01 o -2 5 3 30.70 25.86 1.71 o -1 5 3 729.44 827.20 9.68 o 0 5 3 57.14 59.79 1.13 o 1 5 3 140.16 132.61 3.19 o 2 5 3 2003.65 2059.87 25.92 o 3 5 3 186.42 186.38 1.99 o 4 5 3 116.01 112.91 1.72 o 5 5 3 10.11 7.15 0.55 o -5 6 3 14.90 14.57 0.56 o -4 6 3 31.11 29.09 1.08 o -3 6 3 1.67 2.29 0.36 o -2 6 3 52.87 52.59 1.47 o -1 6 3 2340.28 2379.05 18.36 o 0 6 3 1399.14 1330.11 10.11 o 1 6 3 69.27 62.99 2.31 o 2 6 3 11.63 13.48 0.40 o 3 6 3 34.75 35.83 0.90 o 4 6 3 0.62 1.19 0.32 o -4 7 3 44.81 45.78 1.33 o -3 7 3 663.49 684.59 7.35 o -2 7 3 64.27 53.79 1.18 o -1 7 3 319.29 307.64 6.59 o 0 7 3 0.47 4.27 0.48 o 1 7 3 483.06 483.14 26.15 o 2 7 3 150.20 128.94 1.36 o 3 7 3 4.43 4.14 0.36 o 4 7 3 2.51 4.89 0.50 o -4 8 3 8.14 8.68 0.51 o -3 8 3 1.42 2.93 0.33 o -2 8 3 7.74 9.07 0.44 o -1 8 3 4.72 3.85 0.39 o 0 8 3 61.52 52.65 1.41 o 1 8 3 64.91 68.75 1.30 o 2 8 3 104.32 102.94 1.32 o 3 8 3 9.16 8.65 0.51 o 4 8 3 2.21 1.90 0.42 o -4 9 3 25.11 24.73 0.66 o -3 9 3 1.74 1.39 0.45 o -2 9 3 45.54 45.67 1.13 o -1 9 3 4.78 4.16 0.37 o 0 9 3 76.54 65.16 1.10 o 1 9 3 243.54 233.69 3.21 o 2 9 3 129.48 124.36 1.93 o 3 9 3 102.40 105.18 2.08 o 4 9 3 17.91 20.44 0.72 o -4 10 3 4.25 3.99 0.50 o -3 10 3 2.68 3.58 0.40 o -2 10 3 77.06 82.69 2.75 o -1 10 3 78.67 69.11 1.88 o 0 10 3 21.84 24.51 0.72 o 1 10 3 16.36 17.69 0.88 o 2 10 3 69.27 71.04 1.88 o 3 10 3 4.99 3.34 0.30 o -3 11 3 76.44 77.90 1.86 o -2 11 3 31.97 32.67 1.09 o -1 11 3 0.01 -0.10 0.45 o 0 11 3 0.07 0.11 0.37 o 1 11 3 179.82 187.13 2.91 o 2 11 3 87.58 95.34 3.25 o 3 11 3 0.57 0.17 0.22 o -3 12 3 0.43 0.58 0.23 o -2 12 3 37.52 40.54 1.11 o -1 12 3 33.28 33.90 0.94 o 0 12 3 16.54 14.95 0.79 o 1 12 3 9.66 10.02 0.53 o 2 12 3 0.98 1.28 0.25 o -2 13 3 1.39 0.93 0.24 o -1 13 3 0.68 0.47 0.25 o 0 13 3 12.35 10.60 0.59 o 1 13 3 6.28 7.95 0.50 o 2 13 3 11.05 10.44 0.62 o -1 14 3 11.27 9.98 0.44 o 0 14 3 33.67 27.06 0.81 o 1 14 3 3.50 5.96 0.37 o -5 0 4 2.66 1.50 0.29 o -4 0 4 463.61 453.99 5.90 o -3 0 4 32.43 24.56 0.84 o -2 0 4 279.67 285.18 8.49 o -1 0 4 20952.52 19011.61 248.64 o 0 0 4 11.85 13.01 1.13 o 1 0 4 315.92 408.41 6.90 o 2 0 4 4.89 4.37 1.04 o 3 0 4 17.69 18.48 0.66 o 4 0 4 1.36 1.14 0.27 o 5 0 4 1.89 1.48 0.49 o -5 1 4 3.91 4.67 0.36 o -4 1 4 173.95 178.14 2.19 o -3 1 4 53.48 45.00 1.08 o -2 1 4 12.43 15.59 1.42 o -1 1 4 11506.31 11709.04 109.48 o 0 1 4 1344.19 1325.67 27.37 o 1 1 4 1178.36 1181.28 8.60 o 2 1 4 1560.23 1491.48 17.21 o 3 1 4 131.03 129.31 1.87 o 4 1 4 324.59 326.45 3.03 o 5 1 4 7.87 8.46 0.57 o -5 2 4 2.63 2.37 0.34 o -4 2 4 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