#------------------------------------------------------------------------------ #$Date: 2022-02-15 05:00:01 +0200 (Tue, 15 Feb 2022) $ #$Revision: 272961 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/25/2022547.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_2022547 _cell_angle_alpha 96.585 _cell_angle_beta 99.023 _cell_angle_gamma 95.313 _cell_length_a 8.4426 _cell_length_b 8.5739 _cell_length_c 11.8497 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.7404 _cod_data_source_file ky3213AgL2SCNsup3.hkl _cod_data_source_block AgL2SCN _shelx_title ' LIPPAG No1656 for VL/MS in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 142.63 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 1 0 0 9835.20 9570.18 133.56 o 2 0 0 4146.67 4226.30 22.20 o 3 0 0 228.14 234.72 4.29 o 4 0 0 91.85 110.37 3.48 o 5 0 0 391.90 382.77 7.09 o 6 0 0 100.04 115.96 4.48 o 7 0 0 365.27 353.36 12.56 o 8 0 0 1643.51 1619.74 29.85 o 9 0 0 1297.15 1348.52 29.22 o 10 0 0 275.83 277.81 14.30 o -10 1 0 431.54 455.27 18.28 o -9 1 0 136.08 149.29 9.95 o -8 1 0 251.72 243.43 11.57 o -7 1 0 1774.51 1749.94 28.85 o -6 1 0 1798.76 1850.66 17.78 o -5 1 0 7124.83 7148.53 66.84 o -4 1 0 1344.33 1311.95 12.31 o -3 1 0 1414.58 1368.47 11.32 o -2 1 0 18.84 39.42 2.24 o -1 1 0 1907.24 1841.52 11.38 o 0 1 0 935.45 1000.94 7.96 o 1 1 0 6224.08 6828.94 33.51 o 2 1 0 3862.59 4073.15 21.89 o 3 1 0 8637.38 8921.48 42.59 o 4 1 0 1418.96 1424.93 13.18 o 5 1 0 1659.66 1646.66 15.73 o 6 1 0 2851.99 2835.07 23.32 o 7 1 0 1867.28 1805.52 29.35 o 8 1 0 273.88 266.87 12.06 o 9 1 0 26.74 20.89 4.91 o 10 1 0 150.63 152.40 10.82 o -10 2 0 7.65 8.39 4.48 o -9 2 0 54.22 54.47 6.53 o -8 2 0 0.54 0.93 3.05 o -7 2 0 37.90 35.57 4.54 o -6 2 0 611.39 598.15 9.89 o -5 2 0 1634.93 1591.63 15.48 o -4 2 0 10039.43 9887.78 91.96 o -3 2 0 8081.90 7538.39 53.41 o -2 2 0 13013.75 12826.87 57.45 o -1 2 0 1955.85 2113.30 19.46 o 0 2 0 1794.93 1885.86 9.95 o 1 2 0 157.54 194.06 2.61 o 2 2 0 1075.88 1139.41 10.20 o 3 2 0 0.59 6.47 1.55 o 4 2 0 1733.48 1762.18 15.73 o 5 2 0 1665.20 1658.97 16.48 o 6 2 0 1262.09 1281.11 15.42 o 7 2 0 1208.45 1185.11 15.92 o 8 2 0 842.22 787.61 20.83 o 9 2 0 390.66 386.12 15.86 o 10 2 0 207.85 223.16 13.18 o -10 3 0 547.44 546.11 20.33 o -9 3 0 768.22 799.30 22.88 o -8 3 0 1001.31 1023.64 24.25 o -6 3 0 318.41 308.34 7.34 o -5 3 0 464.50 433.75 8.21 o -4 3 0 1548.89 1686.70 21.82 o -3 3 0 1184.78 1134.19 16.35 o -2 3 0 5235.05 5195.53 41.10 o -1 3 0 7202.13 7225.64 51.92 o 0 3 0 1708.20 1752.49 12.25 o 1 3 0 1861.39 1925.40 13.80 o 2 3 0 4584.30 4870.77 28.48 o 3 3 0 3375.81 3439.99 23.63 o 4 3 0 2269.34 2232.75 19.28 o 5 3 0 93.54 96.31 4.23 o 6 3 0 1.04 3.11 1.87 o 7 3 0 575.04 580.00 11.57 o 8 3 0 327.57 310.83 13.37 o 9 3 0 4.66 1.12 3.86 o -10 4 0 24.09 19.40 5.35 o -9 4 0 85.62 84.69 7.96 o -8 4 0 457.09 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214.53 226.27 11.69 o -5 6 0 400.60 395.20 13.55 o -4 6 0 55.76 57.89 3.92 o -3 6 0 99.57 100.29 6.59 o -2 6 0 862.46 808.69 17.97 o -1 6 0 1914.05 2013.63 18.72 o 0 6 0 1486.51 1497.93 25.00 o 1 6 0 2379.10 2494.89 21.82 o 2 6 0 3830.97 3891.97 29.41 o 3 6 0 744.65 748.81 13.12 o 4 6 0 302.03 314.50 12.44 o 5 6 0 16.10 14.61 3.79 o 6 6 0 41.54 43.52 5.60 o 7 6 0 41.51 37.06 5.66 o -8 7 0 353.82 362.06 16.29 o -7 7 0 270.43 274.52 13.31 o -5 7 0 612.07 586.03 17.60 o -4 7 0 1760.36 1757.34 21.58 o -3 7 0 3314.19 3293.13 42.53 o -2 7 0 684.36 672.89 17.85 o -1 7 0 38.48 33.45 4.66 o 0 7 0 218.85 224.03 10.38 o 1 7 0 9.44 11.38 2.24 o 2 7 0 430.23 431.83 14.92 o 3 7 0 491.27 460.18 15.73 o 4 7 0 839.41 836.60 21.95 o 5 7 0 1529.33 1519.75 30.90 o 6 7 0 403.45 424.99 16.79 o 7 7 0 143.05 139.34 10.26 o -8 8 0 15.64 16.97 5.35 o -7 8 0 1.01 4.97 3.92 o -5 8 0 132.96 139.28 9.45 o -4 8 0 3.17 4.48 2.49 o -3 8 0 918.38 947.65 23.38 o -2 8 0 1742.49 1696.40 31.34 o -1 8 0 745.03 772.19 20.83 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289.00 14.74 o 2 -10 1 325.28 301.56 15.05 o 3 -10 1 269.33 270.47 14.30 o 4 -10 1 172.23 170.86 6.78 o -5 -9 1 246.21 261.21 14.55 o -4 -9 1 75.26 65.97 7.65 o -3 -9 1 415.14 393.28 16.85 o -2 -9 1 358.49 370.52 15.98 o -1 -9 1 218.11 218.68 12.19 o 0 -9 1 13.03 8.95 3.92 o 1 -9 1 256.71 243.92 12.56 o 2 -9 1 211.80 194.49 11.25 o 3 -9 1 20.77 17.10 4.54 o 4 -9 1 4.61 5.53 3.79 o 6 -9 1 1287.47 1361.39 30.34 o 7 -9 1 390.77 436.18 18.22 o -7 -8 1 180.64 170.74 12.06 o -6 -8 1 20.92 15.30 5.04 o -5 -8 1 192.36 169.43 11.13 o -4 -8 1 450.19 425.79 16.79 o -3 -8 1 421.60 386.25 15.54 o -2 -8 1 277.16 280.80 12.93 o -1 -8 1 747.68 733.20 20.46 o 0 -8 1 436.12 447.31 15.73 o 1 -8 1 1535.91 1534.05 29.29 o 2 -8 1 288.60 300.69 12.87 o 3 -8 1 0.25 -0.06 2.86 o 4 -8 1 37.49 32.46 5.10 o 6 -8 1 70.24 69.64 6.96 o 7 -8 1 411.56 431.76 17.29 o 8 -8 1 170.39 186.22 12.37 o -8 -7 1 233.03 210.97 13.06 o -7 -7 1 287.10 293.23 14.67 o -6 -7 1 968.75 976.63 25.56 o -5 -7 1 589.79 589.51 19.09 o -4 -7 1 310.81 280.98 12.75 o -3 -7 1 430.39 404.28 14.80 o -2 -7 1 838.73 813.78 20.39 o -1 -7 1 662.00 666.17 17.97 o 0 -7 1 15.08 25.37 4.10 o 1 -7 1 227.52 253.75 10.76 o 2 -7 1 2505.46 2645.17 36.50 o 3 -7 1 1360.18 1316.18 25.18 o 4 -7 1 1607.07 1567.07 19.83 o 6 -7 1 18.35 14.92 3.92 o 7 -7 1 70.16 76.73 7.46 o 8 -7 1 13.05 18.40 4.97 o -8 -6 1 206.91 190.33 11.88 o -7 -6 1 121.98 108.19 8.77 o -6 -6 1 478.62 486.29 16.79 o -5 -6 1 656.02 642.98 18.59 o -4 -6 1 736.21 770.70 19.52 o -3 -6 1 2618.72 2598.10 36.19 o -2 -6 1 1933.94 1998.71 18.78 o -1 -6 1 773.27 802.16 11.07 o 0 -6 1 180.55 181.31 5.35 o 1 -6 1 363.76 374.44 7.90 o 2 -6 1 493.32 539.58 14.30 o 3 -6 1 238.35 241.69 9.70 o 4 -6 1 1749.57 1792.28 19.65 o 5 -6 1 1786.17 1794.46 28.48 o 6 -6 1 639.67 614.75 17.85 o 7 -6 1 434.50 422.19 15.79 o 8 -6 1 157.61 152.96 10.32 o 9 -6 1 341.49 369.71 16.91 o -8 -5 1 777.80 842.57 22.94 o -7 -5 1 66.43 86.12 7.46 o -6 -5 1 1.73 -2.42 2.92 o -5 -5 1 549.25 541.57 15.92 o -4 -5 1 42.22 44.46 3.23 o -3 -5 1 542.33 594.05 9.64 o -2 -5 1 779.76 795.01 8.15 o -1 -5 1 1343.71 1300.76 15.61 o 0 -5 1 6435.03 6556.35 42.03 o 1 -5 1 5110.46 5252.48 47.13 o 2 -5 1 334.64 341.61 10.26 o 3 -5 1 130.05 132.44 6.53 o 4 -5 1 149.68 163.22 7.59 o 5 -5 1 15.60 12.19 2.36 o 6 -5 1 3.13 2.86 3.30 o 7 -5 1 22.51 21.51 4.48 o 8 -5 1 143.64 133.12 9.39 o 9 -5 1 469.75 489.40 18.84 o -7 -4 1 549.90 604.25 17.41 o -6 -4 1 834.37 866.08 13.68 o -5 -4 1 533.59 563.52 12.62 o -4 -4 1 1153.98 1197.98 14.18 o -3 -4 1 96.89 105.27 4.35 o -2 -4 1 189.31 180.25 4.10 o -1 -4 1 3.33 4.29 0.99 o 0 -4 1 622.59 631.29 8.46 o 1 -4 1 2362.17 2386.82 26.11 o 2 -4 1 4043.48 3950.66 36.00 o 3 -4 1 400.49 349.81 9.26 o 4 -4 1 844.97 824.60 15.17 o 5 -4 1 484.54 475.97 8.89 o 6 -4 1 1131.33 1125.67 22.69 o 7 -4 1 2257.19 2147.81 34.45 o 8 -4 1 264.40 255.05 12.44 o 9 -4 1 5.28 8.02 4.17 o 10 -4 1 268.32 278.37 14.98 o -8 -3 1 49.79 57.27 6.34 o -7 -3 1 133.90 128.65 5.60 o -6 -3 1 113.50 124.36 5.04 o -5 -3 1 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63.36 7.03 o 10 -2 1 334.33 346.70 16.41 o -11 -1 1 3.25 2.92 4.48 o -10 -1 1 6.56 8.08 4.41 o -9 -1 1 118.18 111.49 8.58 o -8 -1 1 2143.99 2127.11 33.89 o -7 -1 1 1252.83 1238.46 15.92 o -6 -1 1 1797.21 1814.85 18.16 o -5 -1 1 863.99 808.31 10.69 o -4 -1 1 780.27 774.05 9.45 o -3 -1 1 2311.14 2407.84 16.41 o -2 -1 1 372.96 430.40 5.10 o -1 -1 1 407.59 477.53 3.73 o 0 -1 1 2038.01 2064.00 12.56 o 1 -1 1 5005.56 5040.02 62.74 o 2 -1 1 1727.53 1935.79 12.56 o 3 -1 1 5161.17 5178.30 27.48 o 4 -1 1 5278.77 5307.94 48.19 o 5 -1 1 3031.75 3092.30 21.76 o 6 -1 1 1108.15 1134.69 21.51 o 7 -1 1 1.37 1.99 2.67 o 8 -1 1 9.66 10.01 3.79 o 9 -1 1 18.75 19.40 4.54 o 10 -1 1 158.74 152.40 11.13 o -11 0 1 102.10 96.75 9.51 o -10 0 1 253.02 253.25 13.55 o -9 0 1 378.92 410.93 15.73 o -8 0 1 203.50 205.75 10.38 o -7 0 1 288.86 282.60 7.46 o -6 0 1 3218.96 3243.39 25.18 o -5 0 1 4185.75 4269.63 27.92 o -4 0 1 2526.68 2637.71 26.18 o -3 0 1 12.56 11.69 1.37 o -2 0 1 1359.49 1349.70 14.43 o -1 0 1 11105.71 10241.33 69.58 o 0 0 1 6830.79 4521.95 595.48 o 1 0 1 698.05 785.31 9.14 o 2 0 1 1059.28 1082.95 8.27 o 3 0 1 6.96 5.16 1.12 o 4 0 1 1629.89 1782.77 14.30 o 5 0 1 43.27 45.14 2.67 o 6 0 1 925.83 967.12 19.77 o 7 0 1 2017.09 2011.27 31.77 o 8 0 1 1169.30 1167.45 25.74 o 9 0 1 524.04 549.03 18.90 o 10 0 1 360.01 390.42 17.10 o -10 1 1 436.88 427.35 17.47 o -9 1 1 486.67 497.92 17.35 o -8 1 1 1065.35 1037.87 23.32 o -7 1 1 636.37 618.73 11.01 o -6 1 1 1067.73 1055.41 13.43 o -5 1 1 1083.40 1131.14 17.35 o -4 1 1 10.41 29.22 2.49 o -3 1 1 29.56 44.33 3.17 o -2 1 1 776.80 821.62 11.25 o -1 1 1 2494.16 2438.93 20.64 o 0 1 1 10984.97 10423.63 128.09 o 1 1 1 19082.81 18688.95 127.90 o 2 1 1 13318.04 13721.37 60.62 o 3 1 1 7690.37 8151.84 39.92 o 4 1 1 112.22 117.21 3.67 o 5 1 1 89.81 83.50 3.48 o 6 1 1 220.87 191.45 5.60 o 7 1 1 201.68 182.49 9.51 o 8 1 1 6.77 5.91 3.73 o 9 1 1 327.95 328.24 14.80 o 10 1 1 863.27 881.06 25.99 o -10 2 1 97.37 83.82 8.46 o -9 2 1 417.51 458.19 16.91 o -8 2 1 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1507.63 1528.64 18.03 o 7 3 1 1932.82 1893.69 32.52 o 8 3 1 551.53 536.10 18.16 o 9 3 1 198.31 170.37 11.25 o -10 4 1 117.23 126.41 10.20 o -9 4 1 48.29 57.70 6.78 o -8 4 1 451.01 455.83 16.41 o -6 4 1 2078.95 2033.16 29.66 o -5 4 1 354.95 324.32 11.01 o -4 4 1 0.51 3.23 2.36 o -3 4 1 133.46 164.40 5.04 o -2 4 1 4.69 4.66 2.24 o -1 4 1 321.68 311.88 9.14 o 0 4 1 536.23 480.70 5.47 o 1 4 1 1910.49 1913.96 16.79 o 2 4 1 3263.41 3365.94 27.67 o 3 4 1 1646.29 1668.05 17.10 o 4 4 1 948.52 930.31 13.12 o 5 4 1 2848.72 2719.85 40.04 o 6 4 1 656.32 653.37 12.25 o 7 4 1 6.96 2.05 3.67 o 8 4 1 184.11 194.93 11.57 o -9 5 1 8.61 6.96 3.86 o -8 5 1 75.66 65.29 6.84 o -7 5 1 148.27 148.79 9.14 o -6 5 1 920.85 907.67 20.71 o -5 5 1 2702.06 2664.88 35.44 o -4 5 1 1645.09 1625.95 25.80 o -3 5 1 254.90 255.43 6.78 o -2 5 1 578.59 606.11 14.43 o -1 5 1 479.39 445.88 7.21 o 0 5 1 1753.47 1727.99 16.35 o 1 5 1 335.74 343.66 7.34 o 2 5 1 340.46 335.70 7.52 o 3 5 1 1534.58 1517.02 21.58 o 4 5 1 186.31 183.11 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