#------------------------------------------------------------------------------ #$Date: 2020-07-25 08:24:34 +0300 (Sat, 25 Jul 2020) $ #$Revision: 254582 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/35/2243509.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_2243509 _cell_angle_alpha 90.000 _cell_angle_beta 94.671 _cell_angle_gamma 90.000 _cell_length_a 7.3471 _cell_length_b 9.9672 _cell_length_c 10.9499 _exptl_crystal_F_000 356.00 _reflns_d_resolution_high 0.8184 _cod_data_source_file zq2255DMALTsup3.hkl _cod_data_source_block DMALT _shelx_title ' UMD1819E_c.res in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 123.33 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 0 -12 0 113.48 120.12 9.49 o 1 -12 0 15.65 12.28 2.46 o 1 -11 0 122.67 131.78 2.78 o 2 -11 0 49.14 44.54 2.38 o 3 -11 0 32.34 40.16 5.83 o 0 -10 0 554.79 582.06 7.63 o 1 -10 0 16.44 10.17 0.92 o 2 -10 0 162.34 167.57 2.98 o 3 -10 0 98.46 96.12 2.65 o 4 -10 0 14.08 18.82 2.06 o 5 -10 0 91.89 109.98 5.12 o 1 -9 0 216.66 209.04 2.86 o 2 -9 0 106.20 94.12 2.46 o 3 -9 0 125.08 128.41 2.75 o 4 -9 0 247.72 253.40 5.37 o 5 -9 0 0.59 0.35 1.05 o 6 -9 0 78.68 99.62 7.88 o 0 -8 0 1502.42 1449.75 17.85 o 1 -8 0 88.31 73.63 1.91 o 2 -8 0 683.99 686.28 7.40 o 3 -8 0 428.82 420.80 5.32 o 4 -8 0 77.82 103.34 2.11 o 5 -8 0 254.36 266.27 4.42 o 6 -8 0 51.23 55.48 1.97 o 1 -7 0 1124.61 1158.52 10.53 o 2 -7 0 680.48 669.78 6.97 o 3 -7 0 299.39 306.41 3.88 o 4 -7 0 944.66 944.12 9.21 o 5 -7 0 23.08 31.70 1.92 o 6 -7 0 172.52 178.12 3.68 o 7 -7 0 26.55 26.51 2.19 o 0 -6 0 4077.23 3877.78 57.63 o 1 -6 0 101.14 93.46 1.57 o 2 -6 0 1211.45 1322.17 13.53 o 3 -6 0 756.53 713.50 8.21 o 4 -6 0 39.60 36.57 1.78 o 5 -6 0 438.79 420.04 4.86 o 6 -6 0 65.88 64.90 1.92 o 7 -6 0 120.76 128.11 4.08 o 1 -5 0 3306.20 3265.87 29.94 o 2 -5 0 1018.62 1080.86 11.15 o 3 -5 0 675.11 657.22 5.77 o 4 -5 0 824.87 811.59 7.44 o 5 -5 0 0.25 -1.11 1.11 o 6 -5 0 272.37 272.67 4.08 o 7 -5 0 41.34 38.27 2.93 o 8 -5 0 26.27 26.55 3.35 o 0 -4 0 5201.19 4901.11 99.29 o 1 -4 0 570.00 597.50 5.81 o 2 -4 0 1585.96 1705.04 17.88 o 3 -4 0 2183.17 2058.30 21.63 o 4 -4 0 154.98 136.26 2.79 o 5 -4 0 945.60 970.46 8.91 o 6 -4 0 96.21 89.49 1.79 o 7 -4 0 201.32 200.28 3.88 o 8 -4 0 87.28 80.50 4.04 o 1 -3 0 4571.72 4471.44 41.24 o 2 -3 0 1193.62 1260.01 14.84 o 3 -3 0 1120.07 1055.72 10.13 o 4 -3 0 2122.76 2196.02 18.92 o 5 -3 0 9.89 10.48 0.94 o 6 -3 0 426.95 431.09 4.76 o 7 -3 0 134.54 138.37 4.28 o 8 -3 0 60.11 59.92 3.22 o 1 -2 0 3486.36 3302.88 39.68 o 2 -2 0 2379.44 2446.26 21.55 o 3 -2 0 2783.00 2701.95 22.80 o 4 -2 0 310.33 306.48 3.72 o 5 -2 0 1200.06 1189.12 10.59 o 6 -2 0 151.43 156.40 2.48 o 7 -2 0 361.83 349.01 4.59 o 8 -2 0 144.01 164.28 4.85 o 1 -1 0 4013.50 4118.49 88.89 o 2 -1 0 3009.53 3272.35 31.72 o 3 -1 0 1025.78 988.76 8.72 o 4 -1 0 3922.27 4072.41 34.62 o 5 -1 0 48.97 27.51 1.42 o 6 -1 0 430.51 421.64 4.61 o 7 -1 0 29.04 31.76 1.64 o 8 -1 0 105.09 98.01 4.89 o 2 0 0 7390.98 7284.59 150.11 o 3 0 0 3296.81 3390.01 28.55 o 4 0 0 74.07 63.98 1.52 o 5 0 0 1693.20 1739.82 15.11 o 6 0 0 185.59 201.02 3.79 o 7 0 0 386.32 398.70 5.20 o 8 0 0 241.08 286.84 5.66 o 1 1 0 3894.59 4035.45 106.10 o 2 1 0 3012.33 3271.80 30.07 o 3 1 0 1059.17 1018.29 9.34 o 4 1 0 3894.34 4132.69 39.89 o 5 1 0 48.83 28.79 1.63 o 6 1 0 427.68 418.13 4.80 o 7 1 0 30.41 34.32 1.73 o 8 1 0 102.37 93.88 3.59 o 0 2 0 11534.63 6499.64 259.05 o 1 2 0 3426.17 3212.55 35.68 o 2 2 0 2368.32 2452.50 25.29 o 3 2 0 2756.12 2689.96 23.79 o 4 2 0 311.84 307.81 4.18 o 5 2 0 1196.11 1187.48 10.58 o 6 2 0 151.56 152.21 2.37 o 7 2 0 355.22 331.38 6.36 o 8 2 0 145.10 175.97 4.58 o 1 3 0 4620.86 4548.36 53.32 o 2 3 0 1188.09 1250.41 11.75 o 3 3 0 1099.19 1062.72 12.09 o 4 3 0 2141.62 2236.86 24.92 o 5 3 0 9.81 7.77 0.73 o 6 3 0 433.28 431.67 5.12 o 7 3 0 137.50 134.84 2.87 o 8 3 0 59.38 62.35 5.48 o 0 4 0 5112.19 4897.36 170.66 o 1 4 0 570.11 600.85 6.93 o 2 4 0 1586.22 1706.48 20.42 o 3 4 0 2188.41 2114.00 19.50 o 4 4 0 150.02 131.15 2.98 o 5 4 0 951.32 977.25 9.75 o 6 4 0 96.59 90.39 2.66 o 7 4 0 202.41 185.79 5.30 o 8 4 0 84.26 84.74 8.36 o 1 5 0 3315.09 3224.92 43.18 o 2 5 0 1016.37 1087.00 13.45 o 3 5 0 677.82 668.36 6.95 o 4 5 0 813.73 802.42 9.85 o 5 5 0 0.25 -0.98 0.98 o 6 5 0 272.60 277.82 3.97 o 7 5 0 40.90 32.36 1.96 o 8 5 0 26.38 23.96 8.85 o 0 6 0 4100.99 4154.27 73.48 o 1 6 0 101.13 89.89 1.74 o 2 6 0 1226.94 1350.43 15.22 o 3 6 0 765.01 719.35 8.81 o 4 6 0 43.66 37.83 2.06 o 5 6 0 449.53 436.44 5.98 o 6 6 0 66.45 61.44 3.14 o 7 6 0 122.04 121.30 4.99 o 1 7 0 1105.69 1142.95 14.34 o 2 7 0 682.50 660.01 8.11 o 3 7 0 309.23 309.74 4.59 o 4 7 0 947.71 962.38 12.59 o 5 7 0 22.90 34.53 2.54 o 6 7 0 170.09 174.97 6.86 o 7 7 0 27.34 22.02 2.65 o 0 8 0 1501.61 1460.35 21.90 o 1 8 0 86.69 69.11 4.78 o 2 8 0 685.33 688.75 8.45 o 3 8 0 418.42 406.86 6.39 o 4 8 0 78.13 99.40 4.55 o 5 8 0 256.71 268.49 5.87 o 6 8 0 51.89 53.32 4.62 o 1 9 0 210.04 205.13 4.95 o 2 9 0 103.72 78.81 3.40 o 3 9 0 121.30 123.28 3.38 o 4 9 0 248.37 249.06 5.39 o 5 9 0 0.57 0.98 2.21 o 6 9 0 77.21 82.35 17.86 o 0 10 0 558.12 593.10 18.57 o 1 10 0 16.60 10.87 1.28 o 2 10 0 161.99 150.49 14.49 o 3 10 0 99.15 79.75 9.43 o 4 10 0 14.05 16.60 7.39 o 5 10 0 91.87 95.98 9.57 o 1 11 0 123.62 118.60 7.67 o 2 11 0 50.41 42.77 15.88 o 3 11 0 32.39 31.40 11.27 o 0 12 0 111.87 132.52 19.56 o 1 12 0 15.31 16.53 18.41 o -1 -12 1 62.32 73.19 3.74 o 0 -12 1 36.91 40.52 3.70 o 1 -12 1 31.18 28.09 2.59 o -3 -11 1 0.50 0.76 4.40 o -2 -11 1 134.40 154.92 4.29 o -1 -11 1 41.13 48.20 2.11 o 0 -11 1 42.92 36.38 2.07 o 1 -11 1 93.95 98.60 2.82 o 2 -11 1 2.16 2.75 0.94 o 3 -11 1 82.03 86.17 4.59 o -5 -10 1 16.26 21.63 5.02 o -4 -10 1 36.69 28.77 3.12 o -3 -10 1 218.03 234.42 6.02 o -2 -10 1 23.11 17.04 1.06 o -1 -10 1 325.99 331.04 3.99 o 0 -10 1 160.89 169.82 2.64 o 1 -10 1 132.59 133.18 2.51 o 2 -10 1 357.22 371.30 5.04 o 3 -10 1 2.72 1.09 1.96 o 4 -10 1 100.65 108.98 4.08 o -6 -9 1 31.63 33.93 4.08 o -5 -9 1 49.77 46.10 2.03 o -4 -9 1 232.71 250.75 4.41 o -3 -9 1 73.20 65.72 1.85 o -2 -9 1 611.78 639.49 6.76 o -1 -9 1 21.86 25.32 1.00 o 0 -9 1 184.59 176.04 2.42 o 1 -9 1 346.96 361.26 4.16 o 2 -9 1 5.27 6.13 1.39 o 3 -9 1 281.60 280.95 4.76 o 4 -9 1 58.64 42.29 3.31 o 5 -9 1 108.53 115.46 2.97 o -6 -8 1 155.76 145.73 3.02 o -5 -8 1 31.18 31.35 1.61 o -4 -8 1 136.97 131.51 2.33 o -3 -8 1 386.04 409.13 4.86 o -2 -8 1 23.48 30.01 1.38 o -1 -8 1 734.32 742.65 6.88 o 0 -8 1 763.49 808.03 6.80 o 1 -8 1 604.70 609.80 6.08 o 2 -8 1 736.80 705.85 7.58 o 3 -8 1 5.36 3.17 1.32 o 4 -8 1 155.45 162.32 2.75 o 5 -8 1 91.14 79.51 2.27 o 6 -8 1 23.77 27.84 2.62 o -7 -7 1 81.02 78.59 2.64 o -6 -7 1 71.74 82.50 2.44 o -5 -7 1 187.18 181.54 2.73 o -4 -7 1 470.71 449.07 4.96 o -3 -7 1 33.77 22.89 1.68 o -2 -7 1 1143.53 1139.68 10.61 o -1 -7 1 58.37 45.68 1.31 o 0 -7 1 427.42 430.28 3.81 o 1 -7 1 670.88 674.78 6.45 o 2 -7 1 52.60 48.27 1.41 o 3 -7 1 565.89 570.74 6.30 o 4 -7 1 67.81 66.37 1.67 o 5 -7 1 191.95 203.48 3.97 o 6 -7 1 121.06 118.93 2.51 o 7 -7 1 8.78 12.35 1.61 o -7 -6 1 2.36 -1.49 1.76 o -6 -6 1 378.61 369.50 5.49 o -5 -6 1 196.95 200.17 2.73 o -4 -6 1 260.36 227.28 2.77 o -3 -6 1 1539.72 1579.06 14.32 o -2 -6 1 18.54 25.50 1.62 o -1 -6 1 1580.77 1600.45 12.70 o 0 -6 1 907.34 878.21 7.15 o 1 -6 1 652.90 647.84 6.82 o 2 -6 1 1702.52 1585.33 15.14 o 3 -6 1 3.58 5.94 0.76 o 4 -6 1 958.68 968.58 8.91 o 5 -6 1 279.01 274.53 3.58 o 6 -6 1 61.00 69.86 1.99 o 7 -6 1 167.75 178.73 3.47 o -8 -5 1 15.09 15.45 2.88 o -7 -5 1 287.53 325.09 5.78 o -6 -5 1 84.64 84.08 2.58 o -5 -5 1 442.20 422.35 4.49 o -4 -5 1 1145.23 1168.30 10.86 o -3 -5 1 52.84 47.44 1.61 o -2 -5 1 2119.77 2039.64 16.72 o -1 -5 1 393.92 408.81 3.77 o 0 -5 1 1896.48 1938.41 15.88 o 1 -5 1 2426.31 2433.56 23.79 o 2 -5 1 153.00 138.63 2.62 o 3 -5 1 2104.55 2161.60 19.23 o 4 -5 1 283.24 292.34 3.25 o 5 -5 1 828.86 860.02 8.87 o 6 -5 1 187.78 174.41 3.28 o 7 -5 1 4.72 2.68 1.44 o 8 -5 1 89.62 89.18 5.62 o -8 -4 1 138.19 130.76 5.91 o -7 -4 1 30.55 27.37 1.76 o -6 -4 1 577.94 552.62 7.68 o -5 -4 1 442.79 445.88 4.67 o -4 -4 1 336.71 321.03 3.39 o -3 -4 1 2692.57 2698.26 25.35 o -2 -4 1 157.82 197.40 2.06 o -1 -4 1 3818.56 3965.51 48.60 o 0 -4 1 1732.14 1694.30 13.35 o 1 -4 1 1308.97 1300.74 12.99 o 2 -4 1 3164.46 3070.42 26.83 o 3 -4 1 192.96 169.98 2.09 o 4 -4 1 1194.50 1162.37 10.84 o 5 -4 1 703.18 712.99 6.86 o 6 -4 1 90.54 78.63 1.78 o 7 -4 1 284.06 301.86 5.23 o 8 -4 1 2.18 4.00 4.53 o -8 -3 1 6.22 2.65 2.04 o -7 -3 1 249.77 251.24 4.21 o -6 -3 1 295.78 286.63 3.55 o -5 -3 1 510.37 490.24 5.04 o -4 -3 1 1581.93 1624.71 14.80 o -3 -3 1 269.20 234.65 2.47 o -2 -3 1 5085.89 5167.18 97.00 o -1 -3 1 883.12 918.67 7.90 o 0 -3 1 2576.89 2668.82 23.96 o 1 -3 1 7652.38 7680.66 109.26 o 2 -3 1 372.53 350.82 3.64 o 3 -3 1 3213.87 3361.41 32.22 o 4 -3 1 281.37 288.76 3.29 o 5 -3 1 583.09 542.10 5.40 o 6 -3 1 335.07 354.37 4.16 o 7 -3 1 5.00 5.80 1.13 o 8 -3 1 103.39 95.02 4.68 o -8 -2 1 185.91 189.82 4.95 o -7 -2 1 28.76 13.84 1.25 o -6 -2 1 1051.72 1065.41 9.79 o -5 -2 1 597.91 592.84 5.72 o -4 -2 1 788.73 810.18 7.98 o -3 -2 1 4374.69 4495.26 37.76 o -2 -2 1 38.69 39.50 1.15 o -1 -2 1 7107.95 6909.83 104.80 o 0 -2 1 6850.93 5161.41 103.46 o 1 -2 1 15002.55 11637.12 302.80 o 2 -2 1 8092.39 8152.21 217.67 o 3 -2 1 24.60 25.02 0.89 o 4 -2 1 1674.32 1611.35 13.83 o 5 -2 1 909.14 946.94 8.66 o 6 -2 1 164.69 149.26 2.42 o 7 -2 1 406.33 420.58 5.66 o 8 -2 1 2.62 1.11 1.78 o -8 -1 1 13.00 8.54 3.18 o -7 -1 1 481.04 479.44 6.12 o -6 -1 1 357.77 343.97 4.00 o -5 -1 1 458.66 462.28 4.74 o -4 -1 1 2084.82 1965.69 23.38 o -3 -1 1 455.95 373.03 3.77 o -2 -1 1 7251.61 7482.42 142.37 o -1 -1 1 95.50 50.15 1.18 o 1 -1 1 3682.75 3404.60 83.25 o 2 -1 1 147.42 125.33 2.28 o 3 -1 1 2864.49 3009.49 25.46 o 4 -1 1 900.13 857.42 8.32 o 5 -1 1 1325.98 1380.34 12.15 o 6 -1 1 575.74 613.29 6.19 o 7 -1 1 14.56 10.86 0.91 o 8 -1 1 84.98 87.25 3.98 o -8 0 1 206.38 216.06 4.77 o -7 0 1 9.64 11.81 1.01 o -6 0 1 1765.28 1823.69 16.02 o -5 0 1 272.29 270.09 3.61 o -4 0 1 220.28 180.64 2.30 o -3 0 1 3975.90 4188.35 35.19 o -2 0 1 141.69 138.70 1.49 o -1 0 1 2378.59 2657.06 31.18 o 1 0 1 5840.22 5663.39 174.78 o 2 0 1 15064.67 13680.17 351.57 o 3 0 1 230.71 179.53 2.18 o 4 0 1 2093.79 2066.03 18.49 o 5 0 1 539.19 519.22 5.35 o 6 0 1 204.51 189.74 2.97 o 7 0 1 385.81 389.03 4.95 o 8 0 1 7.30 7.75 1.93 o -8 1 1 12.45 4.36 2.17 o -7 1 1 483.09 491.46 5.94 o -6 1 1 355.48 344.20 4.13 o -5 1 1 474.20 481.41 5.42 o -4 1 1 2090.26 2020.18 19.68 o -3 1 1 474.23 394.97 4.71 o -2 1 1 7228.74 7360.24 94.28 o -1 1 1 118.66 64.51 1.18 o 1 1 1 3858.09 3506.57 106.51 o 2 1 1 153.92 128.87 1.43 o 3 1 1 2861.64 3018.78 26.54 o 4 1 1 920.94 870.49 8.10 o 5 1 1 1330.99 1369.78 12.65 o 6 1 1 581.71 617.72 6.28 o 7 1 1 16.07 11.48 1.07 o 8 1 1 88.03 70.61 3.47 o -8 2 1 187.40 190.71 4.74 o -7 2 1 29.79 16.01 1.23 o -6 2 1 1044.47 1057.44 9.77 o -5 2 1 593.93 590.76 6.19 o -4 2 1 788.31 820.56 9.68 o -3 2 1 4397.26 4506.71 58.16 o -2 2 1 36.40 40.35 1.22 o -1 2 1 7074.21 7036.64 206.70 o 0 2 1 6948.55 5180.19 99.65 o 1 2 1 14890.84 11783.24 236.61 o 2 2 1 8164.14 8324.17 221.98 o 3 2 1 23.46 22.84 0.87 o 4 2 1 1660.50 1580.67 14.43 o 5 2 1 914.25 951.99 9.51 o 6 2 1 162.96 155.93 2.39 o 7 2 1 405.92 423.95 7.02 o 8 2 1 2.51 3.25 1.62 o -8 3 1 6.05 2.71 5.13 o -7 3 1 248.01 245.21 4.06 o -6 3 1 293.01 282.82 3.58 o -5 3 1 510.81 505.25 4.97 o -4 3 1 1592.47 1663.21 16.50 o -3 3 1 258.40 230.59 3.90 o -2 3 1 5130.86 5337.00 58.86 o -1 3 1 866.01 923.21 10.33 o 0 3 1 2578.12 2740.87 24.79 o 1 3 1 7666.19 7800.81 107.96 o 2 3 1 368.25 337.41 3.93 o 3 3 1 3213.49 3382.29 32.86 o 4 3 1 275.69 283.16 3.55 o 5 3 1 575.08 541.21 6.20 o 6 3 1 333.69 346.15 4.42 o 7 3 1 5.79 5.61 2.39 o 8 3 1 104.03 102.68 6.79 o -8 4 1 141.24 136.31 9.14 o -7 4 1 30.35 24.41 4.45 o -6 4 1 576.03 560.81 6.65 o -5 4 1 441.23 447.83 5.00 o -4 4 1 335.62 316.63 4.38 o -3 4 1 2711.17 2773.50 26.82 o -2 4 1 159.46 197.43 2.51 o -1 4 1 3857.99 4114.80 53.17 o 0 4 1 1740.33 1730.84 17.74 o 1 4 1 1319.39 1322.11 13.72 o 2 4 1 3095.94 2999.77 44.22 o 3 4 1 191.77 173.54 2.13 o 4 4 1 1203.78 1183.18 13.72 o 5 4 1 704.49 713.03 7.87 o 6 4 1 92.63 86.57 1.81 o 7 4 1 285.78 291.72 7.85 o 8 4 1 2.37 -3.04 3.04 o -8 5 1 15.69 5.08 8.05 o -7 5 1 286.22 294.36 7.01 o -6 5 1 81.98 73.99 2.05 o -5 5 1 442.90 423.93 5.16 o -4 5 1 1151.98 1166.04 15.81 o -3 5 1 55.21 44.49 1.55 o -2 5 1 2119.02 2026.34 21.55 o -1 5 1 390.70 408.64 4.08 o 0 5 1 1890.37 1983.06 26.19 o 1 5 1 2410.57 2424.72 29.09 o 2 5 1 151.87 132.63 4.29 o 3 5 1 2112.17 2128.73 22.48 o 4 5 1 278.66 287.76 3.64 o 5 5 1 832.01 852.26 9.91 o 6 5 1 183.07 171.17 3.37 o 7 5 1 4.23 2.38 1.69 o 8 5 1 89.69 100.91 10.96 o -7 6 1 2.53 -0.66 8.37 o -6 6 1 380.72 361.96 6.32 o -5 6 1 193.21 198.15 3.40 o -4 6 1 267.26 230.95 3.30 o 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