#------------------------------------------------------------------------------ #$Date: 2019-07-03 07:10:28 +0300 (Wed, 03 Jul 2019) $ #$Revision: 216703 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021694.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_2021694 _cell_angle_alpha 90.000 _cell_angle_beta 100.453 _cell_angle_gamma 90.000 _cell_length_a 15.7375 _cell_length_b 8.5255 _cell_length_c 7.7607 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file xi2017RZHClsup2.hkl _cod_data_source_block RZHCl _shelx_title ' RZ_DCM in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 254.72 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' '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 16.30 -2.81 2.81 o 3 0 0 1600.19 1587.70 89.96 o 4 0 0 12699.52 11587.63 646.61 o 5 0 0 3503.29 3096.69 175.01 o 6 0 0 93.95 92.07 10.54 o 7 0 0 1496.50 1627.76 94.18 o 8 0 0 1524.02 1439.40 84.34 o 9 0 0 3929.54 3864.89 219.28 o 17 0 0 254.92 -68.17 115.97 o 18 0 0 29.03 -129.32 129.32 o 19 0 0 223.33 -77.31 160.25 o 1 1 0 3508.56 3088.71 87.06 o 2 1 0 1271.94 1074.57 39.18 o 3 1 0 2875.05 2813.48 163.41 o 4 1 0 3323.44 2870.69 115.80 o 5 1 0 174.01 162.06 18.63 o 6 1 0 1256.48 1278.73 124.40 o 7 1 0 255.20 212.96 20.38 o 8 1 0 1379.06 1520.93 91.37 o 9 1 0 4051.04 3817.80 219.28 o 10 1 0 29.24 29.52 11.95 o 11 1 0 27.86 47.09 14.76 o 12 1 0 411.03 400.62 35.84 o 13 1 0 1539.53 1608.79 99.80 o 14 1 0 877.58 272.00 78.01 o 15 1 0 212.77 145.49 83.64 o 17 1 0 297.55 157.43 115.26 o 18 1 0 764.28 192.58 131.43 o 19 1 0 433.75 -81.66 145.14 o 0 2 0 28.96 56.94 6.46 o 1 2 0 1432.41 1497.22 44.19 o 2 2 0 152.10 152.60 7.39 o 3 2 0 643.81 684.87 24.55 o 4 2 0 4201.57 3920.90 210.01 o 5 2 0 3099.53 2798.69 115.05 o 6 2 0 586.55 602.99 29.82 o 7 2 0 200.81 208.57 16.38 o 8 2 0 471.65 434.88 34.42 o 9 2 0 3758.69 3387.38 149.00 o 10 2 0 915.89 821.50 99.10 o 11 2 0 459.82 425.47 74.85 o 12 2 0 10.27 20.39 16.18 o 13 2 0 545.05 556.64 50.60 o 14 2 0 0.43 -20.65 20.65 o 15 2 0 106.32 80.41 43.58 o 16 2 0 83.69 36.55 88.56 o 19 2 0 16.10 -151.81 151.81 o 1 3 0 130.81 134.80 8.56 o 2 3 0 330.11 312.80 12.97 o 3 3 0 3607.20 3661.85 104.98 o 4 3 0 94.02 94.86 6.94 o 5 3 0 118.31 159.71 11.25 o 6 3 0 215.60 252.51 14.22 o 7 3 0 367.89 349.68 23.85 o 8 3 0 95.53 92.20 12.67 o 9 3 0 543.89 495.37 29.81 o 10 3 0 53.45 63.26 21.09 o 11 3 0 52.71 54.12 23.19 o 12 3 0 1065.97 1116.10 80.12 o 13 3 0 45.47 75.91 26.71 o 14 3 0 144.14 158.14 34.44 o 15 3 0 187.42 137.05 38.66 o 16 3 0 0.18 44.98 35.14 o 0 4 0 894.26 914.14 42.99 o 1 4 0 95.43 133.13 12.38 o 2 4 0 1873.56 2016.66 60.97 o 3 4 0 111.80 159.87 10.85 o 4 4 0 151.19 191.96 11.60 o 5 4 0 145.84 183.79 11.57 o 6 4 0 178.27 196.09 14.19 o 7 4 0 792.79 788.01 31.97 o 8 4 0 263.09 200.96 19.36 o 9 4 0 301.58 324.44 27.58 o 10 4 0 15.63 16.05 13.85 o 11 4 0 2069.58 2113.42 136.35 o 12 4 0 0.10 -16.17 30.22 o 13 4 0 99.13 115.97 35.14 o 14 4 0 37.02 66.77 35.84 o 15 4 0 249.38 291.68 50.60 o 16 4 0 319.28 310.65 57.63 o 1 5 0 2304.51 2302.21 70.11 o 2 5 0 2096.95 2136.49 65.36 o 3 5 0 2798.22 2782.42 83.45 o 4 5 0 44.38 43.46 11.67 o 5 5 0 1017.53 1055.15 43.42 o 6 5 0 668.09 615.18 28.81 o 7 5 0 966.96 905.45 37.75 o 8 5 0 538.93 548.76 38.61 o 9 5 0 303.04 375.59 32.98 o 10 5 0 84.29 68.62 19.63 o 11 5 0 1072.55 1205.36 92.77 o 12 5 0 479.94 488.47 64.66 o 13 5 0 0.52 104.02 37.95 o 14 5 0 45.60 114.56 47.79 o 15 5 0 74.27 44.98 51.31 o 16 5 0 114.57 -20.38 56.23 o 0 6 0 2384.40 2393.08 104.61 o 1 6 0 39.79 49.94 9.68 o 2 6 0 719.02 750.19 33.78 o 3 6 0 364.90 369.55 20.10 o 4 6 0 728.82 646.79 31.18 o 5 6 0 13.30 13.02 9.13 o 6 6 0 1155.51 1161.01 47.46 o 7 6 0 15.41 -1.95 10.96 o 8 6 0 757.46 737.15 46.42 o 9 6 0 9.62 -12.43 17.22 o 10 6 0 1004.25 1032.15 59.85 o 11 6 0 22.31 16.17 33.74 o 12 6 0 1536.11 1786.60 134.94 o 13 6 0 21.59 83.64 49.20 o 14 6 0 22.20 -14.06 52.01 o 15 6 0 182.84 231.23 65.36 o 1 7 0 1728.30 1522.65 53.06 o 2 7 0 245.83 274.51 20.25 o 3 7 0 188.29 180.37 18.36 o 4 7 0 53.87 62.59 12.44 o 5 7 0 0.21 10.08 15.01 o 6 7 0 966.01 1004.36 44.83 o 7 7 0 158.29 168.41 17.98 o 8 7 0 773.62 767.86 50.85 o 9 7 0 305.64 264.27 47.79 o 10 7 0 524.13 659.96 81.53 o 11 7 0 270.68 288.16 55.52 o 12 7 0 0.96 42.87 47.79 o 13 7 0 119.89 95.59 57.63 o 14 7 0 12.47 -61.85 61.85 o 0 8 0 2.98 -7.44 18.31 o 1 8 0 30.43 27.16 13.60 o 2 8 0 135.85 129.54 16.55 o 3 8 0 250.27 240.73 30.54 o 4 8 0 407.11 426.85 27.41 o 5 8 0 520.91 484.87 34.33 o 6 8 0 122.36 130.76 19.47 o 7 8 0 324.94 347.37 62.90 o 8 8 0 189.70 203.12 35.84 o 9 8 0 351.76 439.97 70.28 o 10 8 0 58.87 63.96 50.60 o 11 8 0 37.14 5.62 55.52 o 1 9 0 0.59 -5.96 18.67 o 2 9 0 138.53 186.97 20.69 o 3 9 0 3.09 -16.21 16.21 o 4 9 0 346.52 319.14 27.78 o 5 9 0 32.40 22.34 25.99 o 6 9 0 60.52 50.18 27.35 o 7 9 0 306.86 292.38 68.17 o 0 10 0 883.04 894.82 147.24 o 1 10 0 1.91 5.49 34.59 o 2 10 0 0.80 -28.44 28.44 o 3 10 0 22.75 39.36 37.95 o -19 1 1 236.61 -30.99 152.52 o -18 1 1 310.57 107.88 95.86 o -17 1 1 1.00 -31.02 77.93 o -16 1 1 46.58 1.81 84.34 o -15 1 1 89.44 11.82 59.39 o -14 1 1 9.10 -3.87 50.72 o -13 1 1 16.31 31.63 59.04 o -12 1 1 80.23 98.40 49.90 o -11 1 1 78.38 87.43 28.82 o -10 1 1 220.64 237.87 22.29 o -9 1 1 3170.59 3028.53 127.81 o -8 1 1 50.29 37.20 9.95 o -7 1 1 918.87 806.85 51.31 o -6 1 1 106.47 104.72 24.25 o -5 1 1 314.32 271.92 20.38 o -4 1 1 305.35 289.91 14.74 o -3 1 1 3101.92 2814.70 81.78 o -2 1 1 3683.01 3656.67 121.19 o -1 1 1 839.57 848.29 31.25 o 0 1 1 1055.56 966.08 43.20 o 1 1 1 1161.24 1250.97 74.85 o 2 1 1 4180.64 4338.31 174.93 o 3 1 1 3705.97 3772.81 219.28 o 5 1 1 4989.17 4737.10 269.19 o 6 1 1 2374.92 2479.60 144.08 o 7 1 1 38.20 38.66 11.95 o 8 1 1 898.10 925.63 59.74 o 9 1 1 1.65 22.49 13.35 o 10 1 1 631.96 689.48 49.90 o 11 1 1 27.43 33.74 16.17 o 12 1 1 23.09 23.19 17.57 o 13 1 1 292.72 388.67 40.76 o 14 1 1 9.68 20.38 21.09 o 15 1 1 348.73 316.28 44.28 o 16 1 1 76.02 109.64 30.22 o 18 1 1 49.99 -134.94 134.94 o -19 2 1 148.08 -124.28 124.28 o -18 2 1 137.63 -10.45 103.92 o -17 2 1 0.15 -92.90 92.90 o -16 2 1 232.15 71.08 136.00 o -15 2 1 17.46 18.27 85.75 o -14 2 1 356.08 21.09 73.80 o -13 2 1 928.61 288.16 71.69 o -12 2 1 5.08 -14.71 14.71 o -11 2 1 42.97 16.56 14.95 o -10 2 1 715.96 683.15 50.60 o -9 2 1 746.50 661.98 48.56 o -8 2 1 732.42 677.59 31.82 o -7 2 1 96.16 115.49 11.06 o -6 2 1 0.26 -5.37 5.37 o -5 2 1 5348.92 5050.12 143.63 o -4 2 1 18.49 6.37 3.20 o -3 2 1 144.57 115.57 6.92 o -2 2 1 25.20 51.43 6.70 o -1 2 1 8854.20 9403.79 305.41 o 0 2 1 419.68 442.57 18.11 o 1 2 1 862.00 852.77 30.84 o 2 2 1 1709.87 1787.31 105.43 o 3 2 1 1309.54 1160.38 70.99 o 4 2 1 329.13 336.66 27.41 o 5 2 1 148.34 125.81 17.57 o 6 2 1 86.88 72.39 13.35 o 7 2 1 1534.44 1707.18 104.72 o 8 2 1 152.79 207.34 26.71 o 9 2 1 4.68 13.35 14.76 o 10 2 1 437.48 499.72 42.87 o 11 2 1 623.01 633.96 51.31 o 12 2 1 27.04 24.60 19.68 o 13 2 1 30.69 40.06 23.19 o 14 2 1 15.99 -21.09 25.30 o 15 2 1 388.67 20.38 85.04 o 16 2 1 520.50 150.41 99.10 o 17 2 1 106.73 77.40 46.39 o -18 3 1 0.71 -49.65 106.89 o -17 3 1 23.26 -61.85 115.26 o -16 3 1 540.89 90.67 100.51 o -15 3 1 152.39 -40.76 84.34 o -14 3 1 0.03 14.06 68.88 o -13 3 1 192.50 240.37 28.48 o -12 3 1 166.04 110.51 22.00 o -11 3 1 110.93 172.83 17.54 o -10 3 1 1.34 6.85 11.67 o -9 3 1 406.00 433.18 28.08 o -8 3 1 1675.20 1745.61 77.53 o -7 3 1 418.88 365.85 20.02 o -6 3 1 128.78 116.03 12.61 o -5 3 1 403.37 347.38 13.56 o -4 3 1 11230.00 11409.56 286.84 o -3 3 1 2256.66 2399.47 70.80 o -2 3 1 3760.92 3705.09 107.34 o -1 3 1 1971.77 1903.88 85.67 o 0 3 1 8433.14 8968.65 357.82 o 1 3 1 8412.83 8630.89 281.21 o 2 3 1 880.52 882.83 40.48 o 3 3 1 1469.39 1539.77 66.33 o 4 3 1 7502.61 7697.35 308.37 o 5 3 1 45.79 15.74 7.02 o 6 3 1 161.84 152.57 13.31 o 7 3 1 711.12 704.53 34.72 o 8 3 1 1145.67 1191.30 80.12 o 9 3 1 554.52 518.69 45.68 o 10 3 1 1034.77 954.45 70.28 o 11 3 1 815.27 808.26 66.77 o 12 3 1 10.81 27.41 25.30 o 13 3 1 1440.34 1786.60 120.18 o 14 3 1 244.96 212.96 38.66 o 15 3 1 435.78 570.70 68.17 o 16 3 1 19.64 -46.39 46.39 o 17 3 1 6.82 -25.30 44.98 o 18 3 1 25.89 -52.01 52.01 o -13 4 1 1202.66 1391.61 96.99 o -12 4 1 877.47 877.56 50.66 o -11 4 1 1336.10 1456.63 138.46 o -10 4 1 1533.41 1752.63 81.00 o -9 4 1 764.38 808.99 49.90 o -8 4 1 355.09 276.46 24.83 o -7 4 1 892.47 920.81 36.87 o -6 4 1 10.66 10.44 7.17 o -5 4 1 741.34 656.53 44.71 o -4 4 1 39.27 28.76 7.45 o -3 4 1 1531.69 1426.34 45.40 o -2 4 1 484.39 502.20 20.31 o -1 4 1 184.16 131.82 16.64 o 0 4 1 146.11 174.52 12.93 o 1 4 1 1125.24 1179.39 53.92 o 2 4 1 16.02 24.40 8.90 o 3 4 1 34.14 35.50 9.18 o 4 4 1 133.03 149.32 15.01 o 5 4 1 591.40 540.15 57.63 o 6 4 1 61.28 52.13 10.78 o 7 4 1 2069.39 2215.64 94.83 o 8 4 1 1639.35 1690.33 74.30 o 9 4 1 734.83 783.90 39.85 o 10 4 1 131.11 125.81 28.11 o 12 4 1 39.43 23.19 30.22 o 13 4 1 252.94 212.96 42.17 o 14 4 1 796.54 898.93 84.34 o 15 4 1 332.12 444.19 61.85 o 16 4 1 147.28 233.34 56.23 o 17 4 1 273.77 350.01 67.47 o -14 5 1 13.58 -14.76 32.33 o -13 5 1 1413.11 1606.42 103.32 o -12 5 1 100.47 149.49 24.51 o -11 5 1 398.50 422.93 36.53 o -10 5 1 261.12 257.94 26.78 o -9 5 1 3344.50 3660.41 157.04 o -8 5 1 118.08 103.64 13.27 o -7 5 1 1085.02 1131.94 65.51 o -6 5 1 139.46 139.29 14.26 o -5 5 1 419.04 421.09 23.03 o -4 5 1 2104.88 2076.03 64.82 o -3 5 1 395.98 402.18 29.42 o -2 5 1 936.95 922.75 35.59 o -1 5 1 1255.01 1236.19 50.50 o 0 5 1 1393.47 1335.71 58.53 o 1 5 1 1630.30 1548.63 56.67 o 2 5 1 952.39 843.29 34.89 o 3 5 1 131.69 134.30 15.41 o 4 5 1 652.65 640.55 101.21 o 5 5 1 3941.39 3626.36 356.69 o 6 5 1 1980.02 1937.59 85.60 o 7 5 1 2508.77 2523.12 111.34 o 8 5 1 282.87 311.94 26.39 o 9 5 1 703.15 698.40 40.01 o 10 5 1 3300.50 3549.31 219.99 o 11 5 1 33.83 44.28 33.74 o 12 5 1 99.33 75.20 40.06 o 13 5 1 4.12 29.52 40.76 o 14 5 1 149.60 232.64 55.52 o 15 5 1 11.95 -23.90 49.20 o 16 5 1 141.27 83.64 62.55 o -13 6 1 56.86 41.47 44.98 o -12 6 1 681.25 634.53 100.51 o -11 6 1 748.56 685.81 51.39 o -10 6 1 50.03 58.00 32.33 o -9 6 1 1.84 1.94 18.31 o -8 6 1 1621.18 1562.31 61.51 o -7 6 1 372.44 415.01 27.24 o -6 6 1 56.01 32.26 12.40 o -5 6 1 74.67 75.39 13.01 o -4 6 1 2.14 -10.96 10.96 o -3 6 1 887.92 925.51 37.84 o -2 6 1 611.25 617.86 28.06 o -1 6 1 256.22 256.81 20.83 o 0 6 1 299.88 327.29 22.72 o 1 6 1 721.76 734.50 33.77 o 2 6 1 214.97 247.99 24.07 o 3 6 1 155.09 209.44 29.52 o 4 6 1 602.58 545.04 35.91 o 5 6 1 711.01 644.66 39.61 o 6 6 1 60.82 67.72 29.52 o 7 6 1 339.26 325.15 31.98 o 8 6 1 745.07 750.88 59.74 o 9 6 1 1047.36 1014.58 54.88 o 10 6 1 164.26 159.80 28.82 o 11 6 1 12.11 -27.41 38.66 o 12 6 1 40.28 0.70 44.28 o 13 6 1 212.09 359.15 63.26 o 14 6 1 216.32 201.01 63.26 o 15 6 1 59.16 9.14 66.07 o -13 7 1 8.57 5.62 41.47 o -12 7 1 157.37 182.55 33.93 o -11 7 1 129.68 119.63 30.06 o -10 7 1 683.98 730.76 54.78 o -9 7 1 25.46 -30.92 30.92 o -8 7 1 7.39 11.42 15.32 o -7 7 1 1397.46 1361.61 57.54 o -6 7 1 174.91 187.69 25.52 o -5 7 1 10.17 28.76 14.07 o -4 7 1 1169.20 1198.73 52.04 o -3 7 1 211.83 226.11 27.19 o -2 7 1 175.41 169.47 39.45 o -1 7 1 104.31 109.81 22.24 o 0 7 1 986.43 987.43 44.77 o 1 7 1 592.24 596.00 41.75 o 2 7 1 607.03 546.12 76.61 o 3 7 1 161.64 161.12 22.51 o 4 7 1 331.19 320.45 30.30 o 5 7 1 30.28 38.07 18.40 o 6 7 1 0.53 26.93 17.89 o 7 7 1 71.13 48.28 22.49 o 8 7 1 156.97 127.53 24.95 o 9 7 1 62.10 41.73 34.79 o 10 7 1 2.83 -1.73 28.82 o 11 7 1 508.61 605.84 75.20 o 12 7 1 161.96 150.41 65.36 o 13 7 1 0.90 -0.70 62.55 o 14 7 1 0.09 -40.06 69.58 o -12 8 1 228.18 141.97 47.79 o -11 8 1 18.76 59.16 32.24 o -10 8 1 306.10 367.64 83.64 o -9 8 1 78.89 48.69 44.63 o -8 8 1 108.13 103.49 28.31 o -7 8 1 216.22 234.92 26.97 o -6 8 1 171.97 211.29 25.79 o -5 8 1 1363.02 1240.92 108.58 o -4 8 1 475.51 394.84 41.45 o -3 8 1 1096.28 1146.99 46.61 o -2 8 1 1536.89 1581.91 58.91 o -1 8 1 2032.89 2061.81 97.17 o 0 8 1 576.79 608.79 45.72 o 1 8 1 1021.02 1044.78 60.37 o 2 8 1 896.01 823.06 44.78 o 3 8 1 667.54 703.14 59.39 o 4 8 1 849.10 791.60 51.89 o 5 8 1 37.84 48.55 21.42 o 6 8 1 188.61 162.54 26.21 o 7 8 1 1181.75 1229.54 68.94 o 8 8 1 494.60 485.31 44.57 o 9 8 1 221.75 221.78 31.63 o 10 8 1 36.72 33.03 49.20 o 11 8 1 376.43 164.46 110.34 o -10 9 1 853.80 752.74 94.88 o -9 9 1 428.84 392.88 56.23 o -8 9 1 2.49 13.78 34.76 o -7 9 1 256.57 236.41 40.52 o -6 9 1 383.58 431.12 36.74 o -5 9 1 169.95 190.58 27.75 o -4 9 1 23.18 26.07 22.09 o -3 9 1 22.14 62.88 23.63 o -2 9 1 396.65 380.03 35.44 o -1 9 1 54.58 67.49 28.49 o 0 9 1 0.17 -18.24 22.72 o 1 9 1 42.09 0.94 24.39 o 2 9 1 12.37 7.43 31.90 o 3 9 1 45.96 53.52 26.28 o 4 9 1 100.73 97.10 29.87 o 5 9 1 123.29 108.68 28.57 o 6 9 1 146.24 102.67 30.40 o 7 9 1 229.30 298.15 40.40 o 8 9 1 499.48 451.92 65.36 o -6 10 1 953.57 995.21 99.10 o -5 10 1 511.47 549.55 53.23 o -4 10 1 24.63 -17.36 34.91 o -3 10 1 211.06 257.36 57.18 o -2 10 1 1010.82 1006.15 90.52 o -1 10 1 1494.40 1459.77 88.77 o 0 10 1 118.78 113.64 31.82 o 1 10 1 36.29 12.65 51.85 o 2 10 1 1029.06 876.42 123.70 o 3 10 1 1735.81 1671.34 127.92 o 4 10 1 1093.29 990.29 96.99 o 5 10 1 0.16 16.17 41.47 o 6 10 1 66.16 -40.06 40.06 o -18 0 2 448.95 56.93 140.57 o -17 0 2 0.02 32.33 115.26 o -16 0 2 3.65 23.19 100.51 o -15 0 2 8.08 -47.09 81.53 o -13 0 2 107.97 89.96 66.07 o -12 0 2 208.84 208.74 26.71 o -11 0 2 9.88 27.31 21.09 o -10 0 2 320.21 304.80 24.28 o -9 0 2 28.10 28.85 14.41 o -8 0 2 1029.74 1000.02 48.96 o -7 0 2 1537.58 1063.39 81.53 o -6 0 2 1349.71 1244.11 61.86 o -5 0 2 177.81 203.63 23.47 o -4 0 2 15223.79 14130.41 564.07 o -3 0 2 64880.44 65879.11 4746.24 o -2 0 2 2941.22 2888.18 121.51 o -1 0 2 6338.24 6610.92 306.08 o 0 0 2 1028.23 957.24 136.35 o 1 0 2 17787.39 19045.66 757.64 o 2 0 2 2802.70 3043.79 129.21 o 3 0 2 2529.33 2457.81 151.81 o 4 0 2 61.38 94.88 25.30 o 11 0 2 4765.13 5183.40 296.60 o 12 0 2 983.72 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