#------------------------------------------------------------------------------ #$Date: 2019-08-29 07:13:12 +0300 (Thu, 29 Aug 2019) $ #$Revision: 217821 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/17/2021756.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_2021756 _cell_angle_alpha 90.000 _cell_angle_beta 109.281 _cell_angle_gamma 90.000 _cell_length_a 5.0198 _cell_length_b 19.0518 _cell_length_c 6.8982 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.7295 _cod_data_source_file fn3320Cd-2tzasup2.hkl _cod_data_source_block Cd-2tza _shelx_title ' Cd-tza 5602 pks 4.3 to 59.2 degrees' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.26 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 0 321.27 319.37 11.31 o 4 0 0 118.47 130.79 12.30 o 6 0 0 1129.61 1173.43 33.77 o 2 1 0 13.87 13.44 6.66 o 3 1 0 955.28 918.96 14.60 o 4 1 0 173.08 175.30 9.12 o 5 1 0 1286.90 1330.40 37.75 o 6 1 0 120.81 121.91 8.37 o 0 2 0 5899.70 6264.21 114.63 o 1 2 0 437.01 431.00 17.91 o 2 2 0 8436.20 7785.06 109.41 o 3 2 0 279.33 267.41 8.06 o 4 2 0 858.66 876.51 17.47 o 5 2 0 0.05 1.73 8.10 o 6 2 0 345.42 352.65 8.82 o 1 3 0 3607.94 3329.48 120.31 o 2 3 0 59.93 53.56 6.07 o 3 3 0 3724.77 3541.47 54.62 o 4 3 0 241.25 224.03 7.87 o 5 3 0 903.98 964.50 36.66 o 6 3 0 112.99 133.61 9.91 o 0 4 0 4927.11 4909.99 89.53 o 1 4 0 9790.79 8305.71 98.45 o 2 4 0 2618.77 2390.27 30.62 o 3 4 0 60.10 51.07 7.34 o 4 4 0 2646.11 2539.17 84.22 o 5 4 0 90.36 109.28 10.51 o 6 4 0 741.32 801.57 24.15 o 1 5 0 2510.15 2436.92 39.25 o 2 5 0 102.28 89.20 6.41 o 3 5 0 2434.00 2269.71 36.36 o 4 5 0 139.48 136.16 8.77 o 5 5 0 2277.72 2463.26 39.13 o 6 5 0 1.27 4.66 7.19 o 0 6 0 1715.62 1729.76 39.97 o 1 6 0 131.47 130.88 11.55 o 2 6 0 3841.69 3503.66 42.67 o 3 6 0 428.97 440.14 11.25 o 4 6 0 2250.22 2167.31 226.62 o 5 6 0 0.00 2.92 9.12 o 6 6 0 581.09 619.06 17.73 o 1 7 0 6406.11 5927.09 122.28 o 2 7 0 4.53 10.07 5.68 o 3 7 0 3231.69 3075.20 92.50 o 4 7 0 138.85 136.35 8.80 o 5 7 0 72.21 73.23 7.64 o 6 7 0 52.03 67.95 8.79 o 0 8 0 6763.65 7013.28 107.99 o 1 8 0 2214.81 2382.09 144.22 o 2 8 0 3576.08 3459.81 129.35 o 3 8 0 355.07 374.60 10.25 o 4 8 0 1038.54 1042.41 16.63 o 5 8 0 59.96 61.73 7.61 o 6 8 0 568.98 583.85 19.54 o 1 9 0 12008.62 11085.42 177.74 o 2 9 0 147.88 139.90 8.82 o 3 9 0 17.29 24.00 7.07 o 4 9 0 509.14 491.20 10.64 o 5 9 0 1485.46 1529.30 26.39 o 6 9 0 68.21 68.53 8.88 o 0 10 0 7133.95 7468.13 112.57 o 1 10 0 496.00 499.80 14.42 o 2 10 0 1319.33 1300.94 41.00 o 3 10 0 13.00 14.93 8.20 o 4 10 0 1490.26 1452.99 66.57 o 5 10 0 0.97 -3.33 7.64 o 6 10 0 502.35 526.16 22.22 o 1 11 0 3812.92 3858.96 60.14 o 2 11 0 0.22 2.38 6.61 o 3 11 0 2275.44 2143.26 27.65 o 4 11 0 187.69 193.90 14.98 o 5 11 0 189.04 193.02 8.58 o 0 12 0 26.23 19.80 10.19 o 1 12 0 579.56 590.61 14.49 o 2 12 0 5233.22 4811.46 47.72 o 3 12 0 0.05 -0.16 6.21 o 4 12 0 1287.91 1257.99 14.11 o 5 12 0 13.27 16.30 6.97 o 1 13 0 1374.56 1305.94 18.81 o 2 13 0 1393.38 1304.25 38.18 o 3 13 0 3426.72 3234.43 83.17 o 4 13 0 92.36 88.51 6.83 o 5 13 0 374.44 391.60 15.08 o 0 14 0 4253.33 4145.96 143.12 o 1 14 0 30.21 28.08 7.49 o 2 14 0 1252.43 1193.89 57.76 o 3 14 0 9.39 16.33 9.05 o 4 14 0 1122.50 1073.74 25.48 o 5 14 0 109.89 111.66 9.35 o 1 15 0 1828.33 1728.05 21.51 o 2 15 0 55.11 54.99 6.15 o 3 15 0 1520.05 1434.87 29.03 o 4 15 0 192.68 184.57 8.68 o 5 15 0 546.35 559.54 16.27 o 0 16 0 173.43 170.17 11.38 o 1 16 0 69.90 66.02 7.80 o 2 16 0 3746.16 3617.82 175.17 o 3 16 0 6.54 7.43 8.12 o 4 16 0 672.25 602.91 13.33 o 5 16 0 0.56 -5.55 11.63 o 1 17 0 990.83 1020.93 16.21 o 2 17 0 4.44 2.73 6.32 o 3 17 0 1727.35 1633.25 20.83 o 4 17 0 89.36 77.49 9.86 o 0 18 0 4375.50 4516.51 190.14 o 1 18 0 398.76 386.83 12.14 o 2 18 0 372.73 378.21 25.00 o 3 18 0 99.81 104.20 10.23 o 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1 90.27 91.89 4.01 o 0 1 1 5737.90 5570.87 86.29 o 1 1 1 2705.25 2940.47 25.16 o 2 1 1 7460.21 6781.86 71.07 o 3 1 1 75.76 61.12 7.39 o 4 1 1 1495.90 1446.82 19.07 o 5 1 1 0.92 0.91 7.59 o 6 1 1 344.70 365.71 12.55 o -6 2 1 43.20 49.14 6.99 o -5 2 1 2370.95 2369.48 49.86 o -4 2 1 37.64 48.52 5.66 o -3 2 1 2907.20 2601.55 31.39 o -2 2 1 1204.74 1316.05 98.74 o -1 2 1 1404.08 1453.64 19.75 o 0 2 1 4971.95 4996.77 146.98 o 2 2 1 0.08 3.91 4.93 o 3 2 1 515.64 461.22 20.20 o 4 2 1 2.31 0.72 5.96 o 5 2 1 1040.56 1068.34 15.64 o 6 2 1 14.79 20.37 13.12 o -6 3 1 274.52 308.78 8.87 o -5 3 1 158.85 157.86 7.26 o -4 3 1 3611.93 3580.91 27.25 o -3 3 1 68.25 85.85 8.99 o -2 3 1 709.72 679.89 56.89 o -1 3 1 0.92 3.41 3.84 o 0 3 1 7053.56 6619.50 413.05 o 1 3 1 8419.26 7985.23 193.05 o 2 3 1 9075.05 8473.18 179.32 o 3 3 1 106.45 112.51 6.61 o 4 3 1 781.93 778.15 34.67 o 5 3 1 428.90 446.18 22.07 o 6 3 1 443.51 486.77 15.22 o -6 4 1 23.76 19.51 6.88 o -5 4 1 635.86 677.46 9.20 o -4 4 1 355.79 365.57 7.61 o -3 4 1 2628.97 2460.34 34.59 o -2 4 1 531.59 553.22 10.48 o -1 4 1 7931.61 8066.83 288.68 o 0 4 1 2131.28 2227.22 52.77 o 1 4 1 6317.20 6222.55 86.15 o 2 4 1 1930.72 1929.42 26.76 o 3 4 1 3163.59 2947.87 35.17 o 4 4 1 118.84 127.85 6.69 o 5 4 1 377.14 390.95 26.14 o 6 4 1 0.10 0.74 13.05 o -6 5 1 802.65 824.39 25.43 o -5 5 1 6.32 9.03 6.25 o -4 5 1 635.37 613.79 15.29 o -3 5 1 794.35 753.03 25.17 o -2 5 1 6748.39 6884.28 464.39 o -1 5 1 2327.87 2477.18 41.46 o 0 5 1 6920.04 6555.19 264.86 o 1 5 1 52.45 64.92 4.98 o 2 5 1 5437.92 4883.01 144.37 o 3 5 1 259.79 253.00 8.03 o 4 5 1 911.97 901.61 41.08 o 5 5 1 99.84 110.39 8.95 o 6 5 1 120.02 128.88 10.50 o -6 6 1 201.70 202.15 8.01 o -5 6 1 1113.27 1227.27 36.61 o -4 6 1 52.22 56.02 5.39 o -3 6 1 3458.78 3196.57 55.92 o -2 6 1 1.06 1.10 4.66 o -1 6 1 3145.56 3214.05 73.65 o 0 6 1 337.32 385.54 8.94 o 1 6 1 9428.57 9138.64 180.14 o 2 6 1 3722.07 3649.32 40.45 o 3 6 1 2036.44 1951.05 45.00 o 4 6 1 534.65 530.69 27.99 o 5 6 1 221.14 223.33 17.86 o 6 6 1 30.63 25.80 14.01 o -6 7 1 87.89 92.74 8.14 o -5 7 1 1.58 6.00 6.23 o -4 7 1 4976.56 4375.69 99.43 o -3 7 1 0.01 -0.10 5.82 o -2 7 1 3558.75 3368.01 120.14 o -1 7 1 822.63 812.31 17.96 o 0 7 1 9988.34 9727.50 450.77 o 1 7 1 275.60 333.98 18.51 o 2 7 1 1142.43 1085.92 13.67 o 3 7 1 147.78 160.34 11.69 o 4 7 1 255.55 279.09 9.79 o 5 7 1 26.98 31.34 10.48 o -6 8 1 15.42 15.37 8.40 o -5 8 1 1326.79 1375.46 32.40 o -4 8 1 59.02 54.46 5.57 o -3 8 1 2775.74 2666.78 65.09 o -2 8 1 523.11 587.26 16.74 o -1 8 1 3209.11 3172.59 48.52 o 0 8 1 1649.47 1685.69 65.99 o 1 8 1 4808.83 4770.95 121.29 o 2 8 1 12.16 16.56 5.70 o 3 8 1 1489.15 1484.93 64.40 o 4 8 1 12.71 12.94 7.41 o 5 8 1 680.27 647.31 26.69 o -6 9 1 671.17 688.88 18.50 o -5 9 1 0.06 1.72 6.51 o -4 9 1 500.02 486.67 8.10 o -3 9 1 51.64 50.80 5.73 o -2 9 1 10474.75 9832.69 146.73 o -1 9 1 41.03 34.53 9.31 o 0 9 1 1165.86 1167.55 29.11 o 1 9 1 183.05 205.08 6.97 o 2 9 1 1239.79 1221.22 15.63 o 3 9 1 81.14 89.02 9.05 o 4 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10.46 o 3 12 1 1161.61 1150.61 18.00 o 4 12 1 287.48 287.79 10.95 o 5 12 1 750.47 722.13 26.35 o -5 13 1 3.95 5.99 6.93 o -4 13 1 524.05 522.65 9.02 o -3 13 1 276.79 265.09 12.36 o -2 13 1 1715.95 1767.18 37.70 o -1 13 1 1056.16 1043.40 20.32 o 0 13 1 3879.42 3706.64 136.69 o 1 13 1 104.79 108.57 6.16 o 2 13 1 1874.89 1900.50 25.21 o 3 13 1 13.18 12.41 7.26 o 4 13 1 901.93 841.01 26.81 o 5 13 1 41.24 43.74 9.00 o -5 14 1 185.58 193.44 9.45 o -4 14 1 294.00 292.81 25.28 o -3 14 1 1959.99 1887.19 32.03 o -2 14 1 45.62 41.01 10.02 o -1 14 1 5656.44 5722.54 89.80 o 0 14 1 305.77 304.09 8.03 o 1 14 1 141.68 141.96 7.63 o 2 14 1 154.90 163.11 9.05 o 3 14 1 2339.55 2316.77 29.63 o 4 14 1 7.06 7.88 10.95 o 5 14 1 322.88 313.28 9.62 o -5 15 1 75.55 90.41 11.83 o -4 15 1 656.40 611.35 40.90 o -3 15 1 179.16 194.83 12.28 o -2 15 1 3737.69 3541.79 52.82 o -1 15 1 303.73 288.23 12.18 o 0 15 1 1403.42 1542.14 45.60 o 1 15 1 207.67 220.00 7.24 o 2 15 1 1334.68 1339.14 57.41 o 3 15 1 0.24 0.21 8.57 o 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12.23 o 0 19 1 1277.87 1287.69 19.55 o 1 19 1 6.28 7.52 8.76 o 2 19 1 907.06 861.02 20.97 o 3 19 1 18.09 27.67 11.98 o 4 19 1 1057.54 1007.48 17.88 o -4 20 1 18.52 9.32 12.35 o -3 20 1 471.50 442.56 12.63 o -2 20 1 114.64 117.72 9.19 o -1 20 1 1467.25 1433.77 47.97 o 0 20 1 72.97 82.44 8.38 o 1 20 1 1196.11 1229.50 20.54 o 2 20 1 399.40 404.42 12.40 o 3 20 1 559.92 530.34 12.87 o -4 21 1 932.12 920.12 23.56 o -3 21 1 0.16 -6.92 11.34 o -2 21 1 280.21 266.86 11.77 o -1 21 1 55.27 52.68 11.36 o 0 21 1 1636.34 1687.28 25.08 o 1 21 1 1.16 0.88 10.15 o 2 21 1 785.41 798.68 38.43 o 3 21 1 18.28 18.74 10.80 o -3 22 1 616.84 589.87 14.54 o -2 22 1 8.45 6.87 10.76 o -1 22 1 892.88 910.89 27.43 o 0 22 1 829.40 876.95 14.89 o 1 22 1 1032.65 1074.47 18.82 o 2 22 1 203.45 207.78 12.64 o 3 22 1 257.41 257.88 12.33 o -3 23 1 85.04 105.50 15.34 o -2 23 1 1510.73 1537.03 74.96 o -1 23 1 0.66 -0.46 12.54 o 0 23 1 371.63 381.86 13.29 o 1 23 1 8.90 6.90 11.68 o 2 23 1 602.61 597.90 15.93 o -2 24 1 49.77 47.87 13.15 o -1 24 1 805.87 837.44 21.57 o 0 24 1 49.02 50.03 18.22 o 1 24 1 277.29 293.22 14.49 o 2 24 1 96.01 100.49 14.45 o -1 25 1 284.45 301.55 22.85 o 1 25 1 30.13 26.02 14.73 o -6 0 2 503.16 519.91 13.77 o -4 0 2 5533.09 5256.45 79.55 o -2 0 2 3434.31 3325.87 36.32 o 0 0 2 501.52 508.77 22.37 o 2 0 2 4836.11 4599.87 114.04 o 4 0 2 602.80 614.87 15.16 o -6 1 2 43.17 41.17 6.60 o -5 1 2 476.77 490.21 20.97 o -4 1 2 393.87 362.44 13.07 o -3 1 2 4770.36 4681.18 88.77 o -2 1 2 2558.64 2896.08 63.88 o -1 1 2 11010.84 10707.96 71.16 o 0 1 2 308.30 315.30 5.30 o 1 1 2 3046.49 2893.10 32.80 o 2 1 2 162.90 195.88 5.74 o 3 1 2 1388.68 1369.41 30.14 o 4 1 2 0.04 18.18 19.59 o 5 1 2 593.39 610.41 13.27 o -6 2 2 1078.98 1122.36 13.37 o -5 2 2 1.46 2.13 4.78 o -4 2 2 991.30 954.86 21.31 o -3 2 2 129.99 126.84 6.19 o -2 2 2 11702.08 12000.67 134.33 o -1 2 2 233.36 211.46 4.70 o 0 2 2 3159.07 3151.33 59.97 o 1 2 2 183.27 197.97 5.54 o 2 2 2 533.42 524.89 10.81 o 3 2 2 15.87 23.07 5.17 o 4 2 2 3058.09 3065.27 67.77 o 5 2 2 6.55 7.38 9.44 o -6 3 2 2.25 1.67 6.59 o -5 3 2 1340.99 1383.24 30.86 o -4 3 2 526.41 502.94 15.27 o -3 3 2 2494.34 2370.31 30.20 o -2 3 2 122.15 125.43 4.31 o -1 3 2 9418.17 9286.71 114.84 o 0 3 2 243.74 273.20 6.82 o 1 3 2 4760.47 4606.47 74.83 o 2 3 2 1559.18 1507.91 63.10 o 3 3 2 2513.67 2500.18 47.77 o 4 3 2 0.10 -4.50 8.96 o 5 3 2 363.96 371.23 33.41 o -6 4 2 31.33 33.76 7.67 o -5 4 2 498.81 500.83 20.08 o -4 4 2 4559.50 3829.12 303.23 o -3 4 2 1193.67 1286.57 74.36 o -2 4 2 4012.97 4382.02 76.87 o -1 4 2 658.91 717.75 11.33 o 0 4 2 393.44 355.36 9.26 o 1 4 2 1485.22 1617.32 15.93 o 2 4 2 10148.74 9774.83 74.86 o 3 4 2 250.40 244.49 6.16 o 4 4 2 683.49 688.59 24.22 o 5 4 2 64.32 75.26 9.38 o -6 5 2 19.21 24.35 7.96 o -5 5 2 366.50 357.56 18.21 o -4 5 2 29.45 31.14 5.53 o -3 5 2 9108.39 8782.57 706.29 o -2 5 2 0.66 2.03 4.42 o -1 5 2 207.10 198.31 5.09 o 0 5 2 637.68 698.11 8.75 o 1 5 2 7476.19 7175.96 121.08 o 2 5 2 482.15 503.64 7.00 o 3 5 2 3027.01 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