#------------------------------------------------------------------------------ #$Date: 2024-05-17 05:02:20 +0300 (Fri, 17 May 2024) $ #$Revision: 291900 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/25/2312508.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_2312508 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.9927 _cell_length_b 18.9342 _cell_length_c 20.8078 _exptl_crystal_F_000 1640.00 _reflns_d_resolution_high 0.7487 _cod_data_source_file jx30813sup4.hkl _cod_data_source_block 3 _shelx_title ' KCPC1_0m_a.res in Ccca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 498.09 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z' '-x, y, -z+1/2' 'x+1/2, -y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1, -y+1/2, z' '-x+1/2, y+1/2, -z+1/2' 'x+1, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z' 'x, -y, z-1/2' '-x-1/2, y, z-1/2' '-x+1/2, -y+1/2, -z' 'x, y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' '-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 28578.66 32639.83 1019.25 o 4 0 0 187150.14 190195.50 3972.66 o 6 0 0 30.14 0.73 99.53 o 8 0 0 5008.98 4747.10 388.72 o 2 2 0 248098.25 234347.94 2955.71 o 4 2 0 184.04 175.96 60.03 o 6 2 0 13897.21 14982.88 427.25 o 8 2 0 13.76 -82.38 82.38 o 0 4 0 80430.41 78540.20 1814.69 o 2 4 0 21256.68 19258.89 465.14 o 4 4 0 51926.24 53670.55 1260.32 o 6 4 0 24.38 51.13 108.92 o 8 4 0 5501.70 5322.61 394.62 o 0 6 0 49478.50 48402.79 878.22 o 2 6 0 125913.61 121751.23 1702.85 o 4 6 0 20538.07 20491.91 456.55 o 6 6 0 21188.90 23129.77 616.99 o 8 6 0 91.22 104.78 95.46 o 0 8 0 25113.30 22841.89 555.68 o 2 8 0 28266.74 28933.64 514.12 o 4 8 0 16289.18 16887.49 394.94 o 6 8 0 5612.81 6630.57 344.95 o 8 8 0 1996.61 2395.91 347.54 o 0 10 0 21156.87 22306.63 592.10 o 2 10 0 33866.24 34452.25 620.60 o 4 10 0 4855.98 4625.70 201.52 o 6 10 0 9854.05 10871.28 625.21 o 8 10 0 119.64 -11.05 100.75 o 0 12 0 36393.05 33587.62 1021.89 o 2 12 0 43965.57 45487.21 793.62 o 4 12 0 18155.55 18496.26 540.91 o 6 12 0 287.66 293.96 96.83 o 8 12 0 3074.65 2104.36 382.06 o 0 14 0 981.61 1327.46 190.95 o 2 14 0 70521.73 72925.06 1057.72 o 4 14 0 93.33 177.89 79.52 o 6 14 0 5682.39 5879.16 325.33 o 0 16 0 101646.64 99202.88 2814.54 o 2 16 0 2047.91 1972.05 155.51 o 4 16 0 21272.21 22458.38 571.11 o 6 16 0 26.25 -53.34 108.96 o 0 18 0 2121.62 1775.51 246.81 o 2 18 0 20471.63 20793.06 780.58 o 4 18 0 475.93 437.42 120.82 o 6 18 0 5510.70 5990.59 331.41 o 0 20 0 11893.92 12827.44 668.30 o 2 20 0 306.72 250.02 99.03 o 4 20 0 11449.02 12484.87 478.42 o 0 22 0 1118.41 719.07 315.51 o 2 22 0 4940.52 4811.90 367.78 o 4 22 0 1705.99 1685.43 234.29 o 0 24 0 3955.63 3997.70 522.17 o 2 24 0 2277.45 2248.19 293.38 o 1 1 1 3542.15 1817.85 141.50 o 3 1 1 9830.52 10123.54 225.52 o 5 1 1 2685.78 2995.73 148.13 o 7 1 1 1073.96 1316.60 113.03 o 9 1 1 347.71 108.39 100.67 o 2 2 1 27739.79 28611.86 382.80 o 4 2 1 3171.55 3502.40 147.64 o 6 2 1 1354.96 1603.00 111.83 o 8 2 1 313.76 166.27 75.37 o 1 3 1 18852.77 20196.36 227.41 o 3 3 1 1214.12 1308.26 140.42 o 5 3 1 367.89 418.09 60.49 o 7 3 1 222.20 352.65 63.05 o 9 3 1 25.82 -84.07 84.07 o 2 4 1 2436.12 2402.70 76.02 o 4 4 1 2762.25 3434.41 151.77 o 6 4 1 602.44 639.52 94.64 o 8 4 1 125.59 -30.39 69.08 o 1 5 1 37324.37 35270.79 412.57 o 3 5 1 16241.93 17184.55 291.71 o 5 5 1 1877.35 2313.50 137.28 o 7 5 1 420.39 423.47 67.95 o 9 5 1 157.38 62.80 84.22 o 2 6 1 10.58 28.35 26.45 o 4 6 1 305.48 306.30 71.51 o 6 6 1 97.55 179.80 58.82 o 8 6 1 487.97 387.62 76.86 o 1 7 1 10168.19 11064.63 181.76 o 3 7 1 1852.94 1642.10 81.45 o 5 7 1 108.57 129.47 47.53 o 7 7 1 195.32 210.53 64.13 o 2 8 1 366.34 386.45 44.27 o 4 8 1 260.35 229.99 42.53 o 6 8 1 1.52 42.18 44.72 o 8 8 1 0.23 -68.27 88.19 o 1 9 1 22.26 2.59 21.63 o 3 9 1 255.57 217.01 39.48 o 5 9 1 1110.77 1205.25 94.88 o 7 9 1 167.83 197.41 64.47 o 2 10 1 560.51 681.75 55.88 o 4 10 1 784.52 775.10 73.43 o 6 10 1 110.16 91.60 55.89 o 8 10 1 483.84 515.58 184.12 o 1 11 1 5428.07 5116.74 124.67 o 3 11 1 4709.77 4591.94 143.28 o 5 11 1 384.23 260.49 51.91 o 7 11 1 33.13 52.31 50.88 o 2 12 1 24.07 18.56 27.36 o 4 12 1 1939.35 2041.56 136.00 o 6 12 1 756.62 699.96 85.32 o 8 12 1 142.57 -16.24 96.26 o 1 13 1 243.71 173.17 42.31 o 3 13 1 27.58 90.93 41.55 o 5 13 1 5.82 -19.80 40.62 o 7 13 1 74.90 134.01 117.95 o 2 14 1 1359.39 1377.83 103.10 o 4 14 1 1748.44 2010.68 123.01 o 6 14 1 476.59 487.83 90.49 o 1 15 1 581.92 468.27 58.33 o 3 15 1 972.15 1012.29 98.38 o 5 15 1 811.94 767.09 84.18 o 7 15 1 817.20 718.98 159.19 o 2 16 1 17.76 -33.78 33.78 o 4 16 1 615.70 723.98 91.80 o 6 16 1 37.13 48.71 64.01 o 1 17 1 76.51 132.39 49.56 o 3 17 1 552.67 559.29 77.45 o 5 17 1 161.34 125.93 68.65 o 2 18 1 1634.10 1722.68 118.51 o 4 18 1 291.06 168.91 80.90 o 6 18 1 181.22 205.33 83.73 o 1 19 1 3526.71 3781.15 179.78 o 3 19 1 822.20 825.98 92.59 o 5 19 1 218.63 139.55 83.08 o 2 20 1 8.86 -4.63 61.36 o 4 20 1 116.30 -64.12 64.12 o 1 21 1 837.47 853.00 116.17 o 3 21 1 340.73 228.77 90.43 o 5 21 1 312.24 246.35 97.44 o 2 22 1 61.12 42.79 70.16 o 4 22 1 67.14 43.52 88.39 o 1 23 1 339.85 -30.43 102.19 o 3 23 1 0.21 -95.52 95.52 o 2 24 1 195.87 271.96 112.98 o 1 25 1 279.59 184.96 146.05 o 2 0 2 21273.68 20842.72 411.26 o 4 0 2 9851.38 9209.39 323.67 o 6 0 2 807.41 786.17 111.82 o 8 0 2 775.59 959.08 144.26 o 1 1 2 83618.41 78104.41 1045.73 o 3 1 2 6988.13 6169.79 160.12 o 5 1 2 8589.45 8875.00 223.43 o 7 1 2 1247.03 1189.25 103.90 o 9 1 2 280.03 266.33 109.04 o 0 2 2 1870.52 1628.24 155.90 o 2 2 2 8029.37 8273.30 140.43 o 4 2 2 946.25 999.78 88.03 o 6 2 2 141.19 144.83 53.33 o 8 2 2 8.54 -36.64 82.36 o 1 3 2 22290.63 20627.23 212.02 o 3 3 2 57842.64 55371.07 643.28 o 5 3 2 881.19 792.35 88.15 o 7 3 2 4461.35 4750.27 186.56 o 9 3 2 202.02 183.66 88.60 o 0 4 2 27.84 42.61 31.77 o 2 4 2 89.39 94.60 25.30 o 4 4 2 17.85 38.58 27.81 o 6 4 2 1.22 22.56 40.91 o 8 4 2 20.26 -7.06 58.75 o 1 5 2 11906.33 10996.79 155.06 o 3 5 2 25365.83 24646.08 406.22 o 5 5 2 8215.83 8497.93 268.82 o 7 5 2 1313.19 1536.73 116.92 o 9 5 2 916.06 896.82 137.08 o 0 6 2 7939.68 7383.93 165.84 o 2 6 2 40736.00 41123.84 644.42 o 4 6 2 23.36 12.64 30.45 o 6 6 2 1111.10 1095.19 199.73 o 8 6 2 103.38 164.06 66.15 o 1 7 2 15006.15 13765.93 200.62 o 3 7 2 10698.23 10041.19 214.45 o 5 7 2 11106.58 11085.45 231.22 o 7 7 2 2308.29 2455.53 200.38 o 0 8 2 18298.45 18957.81 379.88 o 2 8 2 1308.70 1363.21 81.59 o 4 8 2 1286.71 1671.72 91.36 o 6 8 2 309.42 305.42 53.82 o 8 8 2 6.42 -46.77 81.06 o 1 9 2 26807.48 25953.17 302.86 o 3 9 2 4946.05 5195.17 139.99 o 5 9 2 13655.98 13414.02 287.63 o 7 9 2 1250.87 1106.17 171.41 o 0 10 2 1525.82 1357.84 108.96 o 2 10 2 2878.92 2826.24 111.39 o 4 10 2 581.60 628.84 62.83 o 6 10 2 218.05 138.32 59.31 o 8 10 2 2.02 -88.10 88.10 o 1 11 2 21698.76 20959.73 300.28 o 3 11 2 9871.42 9972.62 214.55 o 5 11 2 6326.25 6173.31 177.23 o 7 11 2 285.01 295.78 107.44 o 0 12 2 955.09 956.42 102.34 o 2 12 2 2412.95 2481.60 117.19 o 4 12 2 914.34 1000.45 95.21 o 6 12 2 775.29 626.16 103.49 o 8 12 2 115.67 3.53 104.68 o 1 13 2 14229.10 14610.83 248.65 o 3 13 2 20104.13 20717.01 351.13 o 5 13 2 241.53 270.26 53.52 o 7 13 2 1600.68 1614.07 201.98 o 0 14 2 70.67 142.73 74.21 o 2 14 2 6.48 -13.57 30.26 o 4 14 2 638.47 711.47 76.77 o 6 14 2 196.07 148.08 61.47 o 1 15 2 18399.45 18758.08 334.91 o 3 15 2 3797.99 4029.40 179.82 o 5 15 2 3406.48 3997.32 167.20 o 7 15 2 469.17 118.10 141.49 o 0 16 2 368.22 492.57 86.35 o 2 16 2 713.30 617.63 66.64 o 4 16 2 98.01 41.45 50.09 o 6 16 2 46.50 -80.79 80.79 o 1 17 2 10818.12 11563.80 259.61 o 3 17 2 2133.10 2181.73 139.04 o 5 17 2 3272.82 3576.95 185.34 o 0 18 2 3206.83 2865.34 211.94 o 2 18 2 6.66 14.75 48.48 o 4 18 2 1027.99 1054.45 123.20 o 6 18 2 13.64 -70.99 87.14 o 1 19 2 3384.62 3364.14 167.39 o 3 19 2 5776.05 5577.63 213.73 o 5 19 2 928.52 783.81 114.67 o 0 20 2 1163.51 1290.18 147.77 o 2 20 2 208.34 82.02 59.45 o 4 20 2 42.82 66.07 71.26 o 1 21 2 2057.55 1885.90 143.19 o 3 21 2 4452.88 4150.91 229.17 o 5 21 2 1379.92 1067.25 130.66 o 0 22 2 21.95 36.35 83.89 o 2 22 2 813.90 979.45 116.88 o 4 22 2 35.51 -71.90 91.51 o 1 23 2 2222.15 2346.59 184.51 o 3 23 2 2650.23 2674.80 206.78 o 0 24 2 1045.13 1074.51 243.00 o 2 24 2 41.90 115.56 97.08 o 1 25 2 3057.24 3042.35 274.56 o 1 1 3 12070.46 12571.81 307.97 o 3 1 3 247.79 293.57 65.61 o 5 1 3 113.39 108.74 41.35 o 7 1 3 12.56 65.69 47.44 o 9 1 3 0.74 -87.63 89.06 o 2 2 3 51.25 90.19 34.54 o 4 2 3 469.35 409.85 48.88 o 6 2 3 0.01 33.55 43.30 o 8 2 3 59.56 72.03 66.87 o 1 3 3 506.89 501.23 36.47 o 3 3 3 12260.15 12605.82 292.71 o 5 3 3 787.13 848.95 78.35 o 7 3 3 383.90 416.73 80.10 o 9 3 3 111.47 31.80 82.54 o 2 4 3 3267.84 3172.88 125.44 o 4 4 3 5933.32 6382.95 154.10 o 6 4 3 2072.09 2311.30 130.37 o 8 4 3 572.74 658.19 97.46 o 1 5 3 2.36 20.37 19.44 o 3 5 3 1594.76 1775.30 116.51 o 5 5 3 512.55 661.58 82.08 o 7 5 3 652.23 681.01 81.02 o 9 5 3 9.74 -117.24 139.42 o 2 6 3 4207.10 4628.12 108.35 o 4 6 3 2328.33 2841.74 156.59 o 6 6 3 1006.76 989.42 115.57 o 8 6 3 140.90 -52.66 105.51 o 1 7 3 10709.40 9657.87 165.95 o 3 7 3 1352.24 1288.78 68.71 o 5 7 3 495.39 539.27 83.79 o 7 7 3 0.81 3.85 64.80 o 2 8 3 8.00 -2.98 22.25 o 4 8 3 3.81 19.05 28.32 o 6 8 3 0.49 40.07 59.47 o 8 8 3 11.57 -83.28 83.28 o 1 9 3 547.57 468.84 45.20 o 3 9 3 2647.58 2539.16 107.16 o 5 9 3 29.97 9.67 43.67 o 7 9 3 3.85 -84.47 84.47 o 2 10 3 2820.77 2725.25 111.49 o 4 10 3 1603.85 1845.74 94.89 o 6 10 3 679.34 672.00 111.01 o 8 10 3 215.68 269.45 117.28 o 1 11 3 384.31 344.95 47.08 o 3 11 3 522.47 617.28 61.74 o 5 11 3 1152.62 957.73 109.92 o 7 11 3 381.95 449.83 125.70 o 2 12 3 97.95 116.34 34.72 o 4 12 3 543.03 648.91 68.78 o 6 12 3 686.33 634.08 111.69 o 8 12 3 179.31 115.91 123.14 o 1 13 3 359.55 294.80 45.47 o 3 13 3 2356.03 2170.13 120.57 o 5 13 3 403.52 500.14 64.77 o 7 13 3 210.47 184.33 117.19 o 2 14 3 40.38 38.09 33.13 o 4 14 3 0.14 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1 4 3426.19 3453.58 163.02 o 7 1 4 598.09 622.44 80.80 o 9 1 4 36.99 -81.11 81.11 o 0 2 4 82072.02 75492.34 1039.22 o 2 2 4 8015.08 7984.39 204.53 o 4 2 4 20999.71 20565.61 364.02 o 6 2 4 1758.29 1830.61 118.32 o 8 2 4 1440.62 1339.73 112.26 o 1 3 4 19708.79 18667.47 243.75 o 3 3 4 8371.42 7996.08 233.58 o 5 3 4 3089.46 3053.10 132.30 o 7 3 4 402.30 411.78 75.21 o 9 3 4 68.05 -88.87 88.87 o 0 4 4 5435.14 4420.84 145.35 o 2 4 4 46783.95 45530.02 705.18 o 4 4 4 9123.46 9127.29 277.73 o 6 4 4 3522.81 4394.13 259.79 o 8 4 4 968.67 865.10 102.93 o 1 5 4 21199.20 20986.47 239.92 o 3 5 4 7509.76 7849.56 250.50 o 5 5 4 9.58 -25.10 79.62 o 7 5 4 847.51 641.56 137.54 o 9 5 4 32.60 -130.01 165.28 o 0 6 4 277.00 307.47 49.64 o 2 6 4 4009.82 3846.65 100.88 o 4 6 4 3815.68 4010.66 177.55 o 6 6 4 859.83 1065.11 145.09 o 8 6 4 771.08 857.69 168.44 o 1 7 4 23269.72 24482.29 281.22 o 3 7 4 2304.84 2131.37 128.17 o 5 7 4 511.70 579.72 90.65 o 7 7 4 15.94 7.93 85.10 o 0 8 4 13925.45 13540.49 265.88 o 2 8 4 23495.79 21781.99 288.23 o 4 8 4 2939.41 2990.13 157.69 o 6 8 4 8358.32 8501.26 491.20 o 8 8 4 42.05 31.09 99.57 o 1 9 4 16046.71 16006.19 237.84 o 3 9 4 1820.27 1700.20 93.66 o 5 9 4 1610.16 1717.13 138.56 o 7 9 4 11.28 -118.04 118.04 o 0 10 4 24890.20 22612.30 424.98 o 2 10 4 12267.50 13285.06 218.79 o 4 10 4 8409.65 8498.31 341.22 o 6 10 4 2570.94 2636.84 274.21 o 8 10 4 772.81 886.96 160.78 o 1 11 4 2686.68 2574.90 109.50 o 3 11 4 2238.47 2126.78 102.75 o 5 11 4 424.79 224.65 77.93 o 7 11 4 660.65 637.58 127.86 o 0 12 4 647.58 587.20 81.55 o 2 12 4 24608.88 24705.93 348.48 o 4 12 4 478.39 629.95 68.51 o 6 12 4 1416.25 1508.13 164.53 o 8 12 4 166.65 272.71 164.89 o 1 13 4 600.41 584.20 59.81 o 3 13 4 826.43 838.80 77.37 o 5 13 4 1781.53 1728.30 152.10 o 7 13 4 184.20 62.59 114.32 o 0 14 4 9171.48 8472.03 282.62 o 2 14 4 9366.96 9237.29 212.81 o 4 14 4 4614.09 4578.17 242.94 o 6 14 4 906.17 726.68 114.10 o 1 15 4 389.11 345.14 52.93 o 3 15 4 2048.03 2199.51 130.21 o 5 15 4 879.36 959.21 97.04 o 7 15 4 257.14 314.00 135.32 o 0 16 4 16233.78 16779.02 435.04 o 2 16 4 3435.75 4027.50 165.29 o 4 16 4 3364.44 3502.91 171.73 o 6 16 4 1769.84 1858.64 189.77 o 1 17 4 763.94 837.90 89.90 o 3 17 4 1630.87 1641.78 133.66 o 5 17 4 246.94 308.18 71.15 o 0 18 4 9370.95 10241.14 390.47 o 2 18 4 995.66 940.57 88.23 o 4 18 4 3223.47 3169.40 171.22 o 6 18 4 505.24 396.36 128.40 o 1 19 4 2017.61 1812.55 128.73 o 3 19 4 231.04 308.52 86.10 o 5 19 4 287.92 287.74 94.47 o 0 20 4 3592.83 3294.91 241.62 o 2 20 4 2318.41 2219.43 146.52 o 4 20 4 3013.79 2751.64 208.40 o 1 21 4 1439.96 1326.82 121.84 o 3 21 4 536.88 473.21 92.75 o 5 21 4 41.20 -88.64 88.64 o 0 22 4 1631.09 1400.17 186.57 o 2 22 4 2848.98 3001.39 189.06 o 4 22 4 1605.80 1551.85 150.12 o 1 23 4 608.21 642.81 117.41 o 3 23 4 223.45 35.84 121.36 o 0 24 4 3358.24 2867.86 308.54 o 2 24 4 923.69 959.39 131.42 o 1 1 5 1781.21 1679.23 63.72 o 3 1 5 474.11 485.16 46.65 o 5 1 5 13.80 27.32 39.63 o 7 1 5 101.99 130.26 56.48 o 9 1 5 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