#------------------------------------------------------------------------------ #$Date: 2019-12-27 22:38:03 +0200 (Fri, 27 Dec 2019) $ #$Revision: 246253 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/20/2312024.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_2312024 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.8058 _cell_length_b 13.8058 _cell_length_c 13.8058 _exptl_crystal_F_000 2048.00 _reflns_d_resolution_high 0.7841 _cod_data_source_file hb7735P4332sup2.hkl _cod_data_source_block P4332 _shelx_title ' a97_a.res in P4(3)32' _shelx_refln_list_code 4 _shelx_f_calc_maximum 282.87 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'z, x, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y, z, x' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+1/2' 'y+1/4, x+3/4, -z+3/4' '-y+1/4, -x+1/4, -z+1/4' 'y+3/4, -x+3/4, z+1/4' '-y+3/4, x+1/4, z+3/4' 'x+1/4, z+3/4, -y+3/4' '-x+3/4, z+1/4, y+3/4' '-x+1/4, -z+1/4, -y+1/4' 'x+3/4, -z+3/4, y+1/4' 'z+1/4, y+3/4, -x+3/4' 'z+3/4, -y+3/4, x+1/4' '-z+3/4, y+1/4, x+3/4' '-z+1/4, -y+1/4, -x+1/4' 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 0 1 2 4050.57 4335.08 109.47 o 1 1 2 357.77 405.17 34.19 o 0 2 2 13210.07 14606.24 307.17 o 1 2 2 3153.48 3191.98 79.60 o 2 2 2 80015.15 77046.31 491.52 o 0 1 3 23247.21 23085.36 147.43 o 1 1 3 21312.64 21648.24 220.79 o -1 2 3 22368.43 22152.52 306.03 o 0 2 3 14566.56 14353.59 177.55 o 1 2 3 22160.79 22292.99 242.22 o 2 2 3 62613.67 60054.24 428.00 o 0 3 3 5089.50 5211.26 166.68 o 1 3 3 12617.45 12035.09 185.88 o 2 3 3 7231.71 8189.07 139.83 o 3 3 3 19367.81 20670.49 316.00 o 0 0 4 53598.72 54850.38 621.27 o 0 1 4 49617.31 49909.33 250.35 o 1 1 4 52837.63 51743.49 468.50 o -1 2 4 14270.71 14636.26 193.35 o 0 2 4 36021.52 34398.12 379.08 o 1 2 4 12750.61 12975.66 143.16 o 2 2 4 14136.47 12771.45 167.82 o -2 3 4 9522.11 10356.42 162.05 o -1 3 4 35680.52 35105.00 255.08 o 0 3 4 28482.00 28710.43 299.45 o 1 3 4 37091.83 36288.62 371.04 o 2 3 4 10494.35 11501.82 158.84 o 3 3 4 22236.65 22271.19 196.12 o 0 4 4 9555.62 9148.91 214.39 o 1 4 4 244.84 114.40 52.73 o 2 4 4 24972.76 25510.19 312.05 o 3 4 4 9262.64 9206.42 142.93 o 4 4 4 58649.75 54609.36 1348.08 o 0 1 5 2127.19 1987.73 58.81 o 1 1 5 40313.79 38655.56 227.58 o -1 2 5 7308.35 7451.27 151.64 o 0 2 5 10020.74 10639.24 140.04 o 1 2 5 8461.18 8714.21 106.19 o 2 2 5 63309.35 62039.89 418.03 o -2 3 5 10307.07 10339.81 173.13 o -1 3 5 2609.40 2606.58 83.85 o 0 3 5 57.30 90.37 20.43 o 1 3 5 3018.74 3059.95 78.62 o 2 3 5 11990.76 12293.74 181.40 o 3 3 5 12341.72 12122.33 175.08 o -3 4 5 2952.16 2791.96 121.17 o -2 4 5 26412.36 26840.87 404.76 o -1 4 5 7092.19 6934.74 132.65 o 0 4 5 8487.36 8424.38 136.50 o 1 4 5 5948.01 5877.91 109.97 o 2 4 5 24064.30 23895.26 359.03 o 3 4 5 2363.58 2273.01 105.33 o 4 4 5 2011.43 1917.52 68.93 o 0 5 5 55559.30 56641.22 901.87 o 1 5 5 1285.18 1341.72 81.03 o 2 5 5 2210.62 2168.66 114.05 o 3 5 5 3761.80 3564.99 141.21 o 4 5 5 6616.22 6681.37 124.27 o 5 5 5 36379.38 36223.77 542.82 o 0 1 6 14130.09 14073.48 164.45 o 1 1 6 830.65 759.07 38.69 o -1 2 6 75282.37 73037.88 497.16 o 0 2 6 228.01 261.06 36.34 o 1 2 6 73166.53 70180.55 343.13 o 2 2 6 7564.20 8198.70 123.41 o -2 3 6 3704.28 3780.12 115.77 o -1 3 6 1381.39 1483.64 71.64 o 0 3 6 12382.67 11919.71 144.28 o 1 3 6 2578.18 2754.48 74.23 o 2 3 6 3314.62 3353.06 98.78 o 3 3 6 3450.34 3754.97 124.33 o -3 4 6 10103.54 10207.38 213.97 o -2 4 6 59155.68 57617.93 461.11 o -1 4 6 20184.79 19490.34 249.19 o 0 4 6 21006.92 20020.70 254.92 o 1 4 6 20094.65 19538.58 223.13 o 2 4 6 57636.73 57398.35 441.95 o 3 4 6 10738.40 10598.57 253.43 o 4 4 6 146.82 161.36 30.73 o -4 5 6 8874.54 8678.00 182.82 o -3 5 6 7213.98 7255.91 210.04 o -2 5 6 15436.79 15120.62 295.95 o -1 5 6 5916.62 5953.73 205.11 o 0 5 6 23357.14 23415.73 316.92 o 1 5 6 5784.00 5682.11 184.39 o 2 5 6 16034.17 16702.30 357.79 o 3 5 6 8716.18 9100.94 250.96 o 4 5 6 7931.39 7322.98 210.12 o 5 5 6 211.09 143.93 38.88 o 0 6 6 28941.80 27831.33 859.71 o 1 6 6 108.36 65.83 76.73 o 2 6 6 1144.00 1122.46 113.01 o 3 6 6 18906.46 19161.05 438.82 o 4 6 6 12829.77 12571.88 371.74 o 5 6 6 1846.61 1884.15 76.52 o 6 6 6 55.52 163.71 66.89 o 0 1 7 37170.91 38768.65 297.36 o 1 1 7 67971.49 67716.62 362.60 o -1 2 7 1233.57 1365.98 66.34 o 0 2 7 3187.88 3245.55 90.42 o 1 2 7 1612.87 1713.55 64.84 o 2 2 7 12941.74 12697.65 166.91 o -2 3 7 5370.73 5446.89 157.76 o -1 3 7 8261.35 8181.96 166.22 o 0 3 7 871.44 988.85 80.24 o 1 3 7 9462.23 9634.83 162.42 o 2 3 7 5484.84 5556.61 146.02 o 3 3 7 1255.89 1161.35 57.14 o -3 4 7 3000.62 2911.41 113.69 o -2 4 7 5776.91 5645.51 156.66 o -1 4 7 6394.78 6249.08 154.22 o 0 4 7 1660.72 1784.85 95.51 o 1 4 7 5033.70 4812.59 113.78 o 2 4 7 5475.94 5362.58 126.75 o 3 4 7 2134.18 2082.69 99.16 o 4 4 7 703.40 545.20 55.05 o -4 5 7 10683.54 10624.48 267.72 o -3 5 7 2428.06 2418.03 160.74 o -2 5 7 11808.00 11943.64 297.54 o -1 5 7 4310.59 4319.20 194.58 o 0 5 7 20323.94 20319.30 668.23 o 1 5 7 3140.25 3181.23 90.21 o 2 5 7 12403.27 12613.37 180.77 o 3 5 7 1913.67 2028.86 139.20 o 4 5 7 11595.84 11174.36 284.67 o 5 5 7 8705.90 8249.22 180.01 o -5 6 7 2936.00 2745.26 117.14 o -4 6 7 18580.03 17757.45 351.83 o -3 6 7 49.69 98.58 75.48 o -2 6 7 3721.72 3844.88 235.77 o -1 6 7 7047.01 6703.42 321.93 o 0 6 7 5207.96 5074.51 220.74 o 1 6 7 6479.10 6634.87 185.25 o 2 6 7 4256.91 4287.22 199.77 o 3 6 7 157.52 213.35 83.04 o 4 6 7 20819.99 18542.17 452.36 o 5 6 7 3183.41 3142.31 128.41 o 6 6 7 3784.59 3596.77 104.07 o 0 7 7 27463.51 25913.94 911.09 o 1 7 7 889.84 770.63 154.89 o 2 7 7 58.18 63.28 120.73 o 3 7 7 3668.74 3561.46 195.57 o 4 7 7 176.93 268.69 86.40 o 5 7 7 14187.15 14009.00 319.78 o 6 7 7 1718.24 1488.36 168.62 o 7 7 7 9885.08 9310.30 640.63 o 0 0 8 56778.23 54664.95 910.17 o 0 1 8 7726.45 7885.75 162.68 o 1 1 8 5504.69 5494.08 115.45 o -1 2 8 6197.54 6497.76 139.05 o 0 2 8 3452.57 3526.95 102.87 o 1 2 8 4433.75 4430.98 96.44 o 2 2 8 131.82 140.95 37.68 o -2 3 8 11939.83 11521.43 194.34 o -1 3 8 654.78 713.81 71.57 o 0 3 8 135.75 195.79 57.95 o 1 3 8 1372.65 1472.87 82.59 o 2 3 8 11516.94 10757.75 267.64 o 3 3 8 9204.56 8901.48 188.34 o -3 4 8 2925.03 2959.23 134.19 o -2 4 8 31814.68 31877.92 509.56 o -1 4 8 8632.40 9174.07 316.21 o 0 4 8 32506.15 32651.76 515.43 o 1 4 8 7464.15 7502.17 162.51 o 2 4 8 28090.82 28296.71 330.75 o 3 4 8 2460.57 2350.71 111.38 o 4 4 8 24.42 38.60 54.23 o -4 5 8 3056.55 2929.95 181.53 o -3 5 8 22081.37 23129.40 894.79 o -2 5 8 9675.54 10324.23 301.68 o -1 5 8 9263.41 9653.04 430.12 o 0 5 8 4549.26 4591.93 213.57 o 1 5 8 8006.74 7743.94 175.56 o 2 5 8 10767.13 11087.22 184.89 o 3 5 8 21799.29 22720.27 309.88 o 4 5 8 3429.37 3262.03 183.03 o 5 5 8 676.16 732.07 105.12 o -5 6 8 8577.38 8306.56 291.68 o -4 6 8 13939.49 13512.64 445.37 o -3 6 8 6875.57 7016.56 363.41 o -2 6 8 5884.30 5458.52 447.57 o -1 6 8 8421.30 8190.83 287.83 o 0 6 8 100.46 6.14 94.36 o 1 6 8 8950.73 8787.95 147.05 o 2 6 8 5916.08 5791.95 201.00 o 3 6 8 6948.42 6875.07 206.95 o 4 6 8 13487.28 13142.72 341.72 o 5 6 8 7852.73 7999.78 295.45 o 6 6 8 842.28 624.33 125.67 o -6 7 8 7197.85 7879.85 341.01 o -5 7 8 125.58 32.88 113.68 o -4 7 8 429.35 360.01 128.00 o -3 7 8 16725.99 15383.72 754.99 o -2 7 8 5555.80 5754.77 475.05 o -1 7 8 8585.17 8431.56 416.15 o 0 7 8 604.33 582.66 55.34 o 1 7 8 8522.89 8224.05 186.93 o 2 7 8 4409.24 4433.00 186.78 o 3 7 8 16219.72 16585.60 964.25 o 4 7 8 567.21 555.11 102.68 o 5 7 8 152.37 109.49 149.84 o 6 7 8 8447.59 8780.00 355.91 o 7 7 8 8623.09 8046.93 354.46 o 0 8 8 74626.71 69710.10 1621.80 o 1 8 8 79.20 29.31 63.66 o 2 8 8 4515.20 4595.28 314.50 o 3 8 8 3478.12 4031.23 304.94 o 4 8 8 6735.67 6702.95 377.76 o 5 8 8 1351.79 1585.77 219.52 o 6 8 8 69.75 -63.11 139.16 o 7 8 8 1181.91 1023.61 169.64 o 8 8 8 20579.69 20425.41 1010.46 o 0 1 9 5131.82 5171.58 145.61 o 1 1 9 41.58 24.12 45.09 o -1 2 9 3622.56 3840.52 117.21 o 0 2 9 7813.97 7701.75 149.41 o 1 2 9 3479.44 3581.18 111.43 o 2 2 9 35229.16 34916.85 344.49 o -2 3 9 1852.32 1967.04 87.34 o -1 3 9 16789.31 16979.72 330.73 o 0 3 9 12485.83 12395.94 322.80 o 1 3 9 18273.17 18701.96 296.47 o 2 3 9 2051.15 2127.49 81.20 o 3 3 9 1084.72 1040.84 63.17 o -3 4 9 2820.81 2913.11 105.64 o -2 4 9 1871.13 1799.64 154.17 o -1 4 9 14822.82 16033.31 364.67 o 0 4 9 2179.12 2249.04 162.30 o 1 4 9 16845.32 17755.49 296.11 o 2 4 9 1657.14 1613.73 94.91 o 3 4 9 2057.70 2053.15 113.00 o 4 4 9 206.69 202.08 66.91 o -4 5 9 9629.25 8627.93 299.63 o -3 5 9 7171.94 7828.89 274.15 o -2 5 9 4003.44 4425.80 194.01 o -1 5 9 1364.34 1471.58 142.45 o 0 5 9 82.95 142.96 94.04 o 1 5 9 939.60 911.18 65.16 o 2 5 9 3924.05 4105.14 133.81 o 3 5 9 7916.28 8138.15 204.57 o 4 5 9 9192.96 8959.04 292.63 o 5 5 9 4478.72 4745.27 313.05 o -5 6 9 485.90 192.18 262.28 o -4 6 9 4578.80 4908.55 323.04 o -3 6 9 8039.92 8301.27 635.91 o -2 6 9 2329.57 2344.03 228.60 o -1 6 9 5319.31 5226.77 303.78 o 0 6 9 4857.54 5069.70 168.39 o 1 6 9 4572.02 4274.82 142.77 o 2 6 9 2475.18 2465.89 117.63 o 3 6 9 8662.10 8823.26 347.51 o 4 6 9 4604.33 4765.73 230.71 o 5 6 9 795.58 566.90 159.42 o 6 6 9 4242.37 4075.78 312.41 o -6 7 9 479.55 411.18 155.91 o -5 7 9 1912.89 1742.21 226.72 o -4 7 9 6945.62 6674.77 389.52 o -3 7 9 7634.32 8959.84 616.70 o -2 7 9 4349.48 4247.28 500.31 o -1 7 9 364.72 293.42 158.95 o 0 7 9 865.33 806.63 73.98 o 1 7 9 246.65 288.44 120.11 o 2 7 9 4937.66 5199.76 208.85 o 3 7 9 7559.71 7872.05 268.39 o 4 7 9 6662.41 6700.25 339.97 o 5 7 9 1689.28 1516.32 217.28 o 6 7 9 397.06 514.56 184.09 o 7 7 9 991.47 827.93 201.73 o -7 8 9 2747.02 2653.70 235.13 o -6 8 9 3878.17 3251.53 307.12 o -5 8 9 1451.79 1580.60 330.26 o -4 8 9 5155.50 5307.80 513.25 o -3 8 9 2755.87 3323.50 436.99 o -2 8 9 955.85 669.38 179.78 o -1 8 9 1350.00 1408.29 217.55 o 0 8 9 119.91 230.38 153.83 o 1 8 9 1526.35 1465.43 208.15 o 2 8 9 1371.63 1269.39 131.97 o 3 8 9 2930.75 3067.13 277.70 o 4 8 9 5734.58 5511.18 365.08 o 5 8 9 624.09 904.25 204.52 o 6 8 9 4094.50 3898.11 326.45 o 7 8 9 3387.44 3228.72 319.12 o 8 8 9 90.40 -13.38 148.95 o 0 9 9 6192.54 6033.75 550.40 o 1 9 9 753.75 740.28 190.43 o 2 9 9 2965.22 2753.53 680.18 o 3 9 9 217.73 184.41 180.47 o 4 9 9 5867.91 5914.81 562.39 o 5 9 9 2325.71 2099.82 259.19 o 6 9 9 150.05 -40.41 212.03 o 7 9 9 2776.17 2750.99 304.91 o 8 9 9 20.47 -180.53 153.73 o 9 9 9 3080.95 2318.15 413.01 o 0 1 10 366.98 426.99 61.51 o 1 1 10 2521.63 2594.79 104.03 o -1 2 10 24086.99 24234.40 350.75 o 0 2 10 37.34 11.54 52.69 o 1 2 10 25052.30 25486.22 322.96 o 2 2 10 5483.65 5939.27 145.00 o -2 3 10 3588.16 3584.51 118.98 o -1 3 10 3141.59 3153.82 132.72 o 0 3 10 15.61 -31.55 69.11 o 1 3 10 3274.41 3243.71 193.63 o 2 3 10 3537.47 3501.16 105.49 o 3 3 10 3423.66 3328.27 105.07 o -3 4 10 3453.15 3538.12 213.20 o -2 4 10 16201.94 16305.20 277.62 o -1 4 10 2558.42 2332.37 120.21 o 0 4 10 20884.56 20772.28 424.87 o 1 4 10 2463.46 2395.56 155.09 o 2 4 10 15472.51 15117.98 277.57 o 3 4 10 3894.12 4075.27 157.79 o 4 4 10 4999.78 4799.45 218.12 o -4 5 10 1350.57 1191.30 189.71 o -3 5 10 637.89 669.31 143.23 o -2 5 10 6487.77 6513.41 272.60 o -1 5 10 879.77 855.23 129.10 o 0 5 10 21815.88 22122.94 374.97 o 1 5 10 770.55 860.18 113.66 o 2 5 10 7560.59 7582.40 272.63 o 3 5 10 796.07 788.58 80.50 o 4 5 10 992.48 1059.88 125.55 o 5 5 10 4569.26 4275.11 304.22 o -5 6 10 5525.09 5391.53 390.45 o -4 6 10 9303.77 9452.17 455.61 o -3 6 10 9022.02 9334.05 551.80 o -2 6 10 153.22 296.26 123.99 o -1 6 10 2432.26 2541.65 196.92 o 0 6 10 174.30 94.13 68.78 o 1 6 10 3203.94 3167.58 146.90 o 2 6 10 129.93 208.20 47.39 o 3 6 10 9741.01 9999.87 294.97 o 4 6 10 9248.79 9069.69 308.02 o 5 6 10 6159.06 6008.84 470.83 o 6 6 10 188.33 -46.33 156.16 o -6 7 10 9390.80 8801.67 472.21 o -5 7 10 783.52 601.78 197.08 o -4 7 10 722.43 830.31 258.14 o -3 7 10 2663.46 2519.94 714.17 o -2 7 10 5265.17 5528.79 984.85 o -1 7 10 1771.58 1696.07 169.60 o 0 7 10 810.06 929.95 85.59 o 1 7 10 1328.39 1444.46 145.27 o 2 7 10 5969.24 6457.36 373.62 o 3 7 10 3016.61 3301.22 286.46 o 4 7 10 957.76 1000.19 209.22 o 5 7 10 448.60 344.45 150.34 o 6 7 10 9686.26 9790.94 490.70 o 7 7 10 660.11 397.99 187.24 o -7 8 10 1114.91 814.22 223.48 o -6 8 10 8.49 -114.47 261.10 o -5 8 10 501.68 611.41 266.58 o -4 8 10 7713.95 7575.50 620.57 o -3 8 10 5543.09 5097.63 703.97 o -2 8 10 164.52 104.28 317.60 o -1 8 10 55.77 -72.15 58.07 o 0 8 10 135.55 -22.73 152.79 o 1 8 10 34.83 139.32 126.73 o 2 8 10 151.80 414.34 168.13 o 3 8 10 5828.02 5741.24 372.21 o 4 8 10 6693.92 7153.23 540.92 o 5 8 10 554.24 535.96 204.63 o 6 8 10 10.54 171.05 167.52 o 7 8 10 1420.98 1196.20 235.08 o 8 8 10 465.44 345.51 195.98 o -8 9 10 772.60 685.85 237.55 o -7 9 10 1115.83 933.97 310.36 o -6 9 10 9797.18 9376.44 729.02 o -5 9 10 1277.55 1052.88 297.44 o -4 9 10 1664.73 2007.91 361.63 o -3 9 10 712.03 295.37 285.81 o -2 9 10 8683.92 8828.04 489.02 o -1 9 10 1300.95 1313.94 225.80 o 0 9 10 13.02 229.77 182.60 o 1 9 10 1082.76 1346.39 406.01 o 2 9 10 8155.02 8091.34 620.08 o 3 9 10 740.19 338.25 381.17 o 4 9 10 1590.48 2076.23 269.34 o 5 9 10 1324.15 1347.89 250.56 o 6 9 10 8512.12 9095.29 508.42 o 7 9 10 1230.16 1022.96 237.62 o 8 9 10 784.17 1075.49 248.76 o 9 9 10 5.44 -114.98 210.26 o 0 10 10 502.12 595.09 302.50 o 1 10 10 12430.08 12954.81 686.53 o 2 10 10 1153.15 1192.70 410.36 o 3 10 10 3237.81 2263.21 658.65 o 4 10 10 435.06 351.43 488.26 o 5 10 10 1630.83 1464.76 372.28 o 6 10 10 1875.43 1697.18 393.50 o 7 10 10 6874.72 6438.62 645.48 o 8 10 10 35.65 -38.98 318.13 o 9 10 10 2869.07 2239.25 465.63 o 0 1 11 3857.80 3874.40 125.59 o 1 1 11 1249.30 1458.65 91.15 o -1 2 11 1184.71 1224.04 99.01 o 0 2 11 1101.72 1116.77 77.74 o 1 2 11 1237.46 1318.34 93.07 o 2 2 11 2703.98 2797.00 112.45 o -2 3 11 47.18 61.02 58.18 o -1 3 11 98.75 176.60 70.32 o 0 3 11 15244.80 15697.37 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