#------------------------------------------------------------------------------ #$Date: 2021-06-06 18:45:49 +0300 (Sun, 06 Jun 2021) $ #$Revision: 266199 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/38/2243846.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_2243846 _cell_angle_alpha 90.000 _cell_angle_beta 91.016 _cell_angle_gamma 90.000 _cell_length_a 17.9470 _cell_length_b 4.5907 _cell_length_c 41.3050 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.8095 _cod_data_source_file wm5604Isup2.hkl _cod_data_source_block I _shelx_title ' b2cg' _shelx_refln_list_code 4 _shelx_f_calc_maximum 443.10 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 156069.70 145441.83 779.99 o 6 0 0 15644.05 14771.11 80.26 o 8 0 0 49.29 109.03 13.10 o 10 0 0 4724.70 4565.43 114.74 o 12 0 0 528.45 560.90 20.05 o 14 0 0 34.65 45.37 30.04 o 16 0 0 1128.30 1051.10 46.14 o 18 0 0 341.24 330.31 40.29 o 20 0 0 197.90 191.60 36.56 o 22 0 0 11.02 21.14 27.12 o 1 1 0 14002.83 13560.30 88.60 o 3 1 0 1902.62 1934.20 96.18 o 5 1 0 2943.78 3246.90 58.39 o 7 1 0 3489.77 3934.84 84.14 o 9 1 0 1414.63 1490.89 30.02 o 11 1 0 57.89 130.71 18.16 o 13 1 0 311.86 327.23 27.32 o 15 1 0 387.26 511.60 28.48 o 17 1 0 215.58 181.29 22.67 o 19 1 0 17.41 61.63 32.82 o 21 1 0 59.31 57.74 28.08 o 0 2 0 2636.31 2327.15 40.18 o 2 2 0 300.95 381.16 10.15 o 4 2 0 213.08 202.29 6.48 o 6 2 0 1962.02 1993.34 46.18 o 8 2 0 739.10 733.12 29.90 o 10 2 0 172.92 161.31 13.59 o 12 2 0 257.07 266.61 13.89 o 14 2 0 505.05 584.91 22.40 o 16 2 0 53.67 33.25 17.10 o 18 2 0 11.84 39.04 18.87 o 20 2 0 16.41 70.47 41.72 o 1 3 0 23.74 50.30 16.45 o 3 3 0 58.72 57.62 12.68 o 5 3 0 4.91 2.58 10.00 o 7 3 0 37.19 42.80 13.25 o 9 3 0 755.95 751.68 30.18 o 11 3 0 61.29 52.31 17.81 o 13 3 0 11.21 -0.08 14.75 o 15 3 0 109.44 102.24 36.89 o 17 3 0 0.00 -24.08 30.56 o 0 4 0 3.84 27.64 26.31 o 2 4 0 37.54 52.20 19.63 o 4 4 0 60.48 39.19 19.64 o 6 4 0 1.27 -14.20 19.34 o 8 4 0 243.60 192.03 36.60 o 10 4 0 20.89 34.13 27.00 o 12 4 0 73.94 82.94 41.78 o 14 4 0 0.10 39.94 33.46 o 1 5 0 29.24 55.55 24.10 o 3 5 0 34.83 44.61 40.67 o 5 5 0 82.79 49.34 40.28 o 7 5 0 10.94 -22.06 45.43 o 9 5 0 2.93 15.74 42.14 o -21 1 1 1.18 1.83 25.74 o -19 1 1 365.17 369.25 44.51 o -17 1 1 395.97 343.52 25.17 o -15 1 1 1482.58 1489.55 36.22 o -13 1 1 291.62 272.71 36.89 o -11 1 1 963.48 967.07 25.84 o -9 1 1 2603.28 2759.93 43.77 o -7 1 1 5745.22 6169.46 67.63 o -5 1 1 1119.94 1178.22 61.37 o -3 1 1 21505.85 21565.02 151.21 o -1 1 1 4460.76 4006.24 94.63 o 1 1 1 11104.36 10654.63 100.49 o 3 1 1 1586.07 1904.03 150.37 o 5 1 1 117.78 137.25 18.26 o 7 1 1 34.18 95.06 16.83 o 9 1 1 4085.48 4377.15 97.62 o 11 1 1 1345.83 1375.79 46.06 o 13 1 1 312.68 271.54 22.19 o 15 1 1 832.85 833.93 31.10 o 17 1 1 40.50 74.91 37.97 o 19 1 1 25.28 43.91 25.41 o 21 1 1 23.85 88.06 27.42 o -20 2 1 22.28 17.96 41.90 o -18 2 1 510.69 446.31 65.75 o -16 2 1 6.45 -1.62 17.70 o -14 2 1 1796.65 1968.07 39.04 o -12 2 1 22.44 33.65 14.67 o -10 2 1 7.16 4.51 11.35 o -8 2 1 322.98 364.46 11.47 o -6 2 1 1935.83 1563.26 16.47 o -4 2 1 2.22 3.57 5.26 o -2 2 1 517.28 955.64 66.89 o 0 2 1 2109.42 2090.88 55.26 o 2 2 1 12.43 39.26 12.11 o 4 2 1 487.13 501.86 14.87 o 6 2 1 6.73 4.20 9.32 o 8 2 1 76.83 54.65 10.18 o 10 2 1 23.22 18.87 10.75 o 12 2 1 99.13 116.18 12.51 o 14 2 1 2008.72 2066.25 121.47 o 16 2 1 228.13 220.46 19.89 o 18 2 1 383.94 318.84 45.01 o 20 2 1 4.05 51.48 33.79 o -17 3 1 47.59 111.77 38.82 o -15 3 1 8.86 10.19 24.70 o -13 3 1 3.47 9.78 14.59 o -11 3 1 57.00 30.55 15.03 o -9 3 1 345.37 341.79 17.91 o -7 3 1 119.62 158.18 16.66 o -5 3 1 48.90 77.04 16.21 o -3 3 1 122.56 115.21 11.23 o -1 3 1 285.35 317.23 19.35 o 1 3 1 47.09 53.83 16.98 o 3 3 1 331.08 277.22 14.56 o 5 3 1 810.39 786.48 19.88 o 7 3 1 11.22 -4.94 12.86 o 9 3 1 162.08 198.07 18.88 o 11 3 1 132.69 164.75 20.09 o 13 3 1 39.14 39.48 16.70 o 15 3 1 252.62 188.68 21.43 o 17 3 1 9.91 -30.46 37.11 o -14 4 1 70.84 101.52 55.00 o -12 4 1 50.45 74.18 38.94 o -10 4 1 33.39 108.30 26.52 o -8 4 1 0.03 5.87 18.74 o -6 4 1 0.88 11.14 17.22 o -4 4 1 40.48 51.24 23.94 o -2 4 1 73.28 93.76 19.52 o 0 4 1 111.41 118.51 52.21 o 2 4 1 62.95 66.61 21.48 o 4 4 1 70.88 62.25 19.37 o 6 4 1 4.86 14.19 22.02 o 8 4 1 1.68 27.98 18.49 o 10 4 1 9.75 15.59 20.53 o 12 4 1 0.15 36.25 38.56 o 14 4 1 1.71 16.08 36.06 o -9 5 1 0.27 15.59 43.89 o -7 5 1 37.98 59.05 40.07 o -5 5 1 65.38 95.31 44.05 o -3 5 1 131.71 118.28 40.35 o -1 5 1 42.56 37.15 21.09 o 1 5 1 4.60 12.86 34.90 o 5 5 1 170.53 122.13 42.00 o 7 5 1 23.00 21.01 42.81 o 9 5 1 19.19 25.75 41.61 o -22 0 2 18.09 -2.19 39.24 o -20 0 2 0.11 6.82 35.60 o -18 0 2 7.29 -7.34 29.05 o -16 0 2 665.59 713.22 43.30 o -14 0 2 273.47 313.05 32.93 o -12 0 2 388.63 386.24 19.50 o -10 0 2 1873.75 2033.05 70.18 o -8 0 2 50.17 58.34 15.90 o -6 0 2 44.96 73.37 22.09 o -4 0 2 28054.72 26919.82 85.13 o -2 0 2 21126.52 21517.56 222.80 o 4 0 2 2217.22 1870.22 27.53 o 6 0 2 4195.37 4367.17 46.53 o 8 0 2 0.66 1.43 20.76 o 10 0 2 150.16 154.98 18.46 o 12 0 2 4231.06 3816.76 171.11 o 14 0 2 64.14 55.00 28.41 o 16 0 2 843.82 923.77 44.55 o 18 0 2 291.17 361.00 41.60 o 20 0 2 36.90 54.16 26.86 o 22 0 2 31.65 -6.88 38.06 o -21 1 2 89.41 126.41 25.55 o -19 1 2 82.22 104.32 41.03 o -17 1 2 482.21 437.60 68.25 o -15 1 2 270.63 334.15 25.90 o -13 1 2 38.75 39.37 18.40 o -11 1 2 245.01 248.08 19.69 o -9 1 2 206.98 344.77 28.37 o -7 1 2 4629.32 4659.08 39.83 o -5 1 2 2457.91 2154.83 52.45 o -3 1 2 115578.67 105829.87 1398.13 o -1 1 2 12218.66 11437.41 106.34 o 1 1 2 23131.23 21048.99 53.86 o 3 1 2 3896.48 5053.10 296.08 o 5 1 2 5202.31 4967.55 96.32 o 7 1 2 1960.16 2054.28 25.13 o 9 1 2 646.55 811.90 37.05 o 11 1 2 1209.62 1342.66 28.54 o 13 1 2 985.08 923.83 61.18 o 15 1 2 1.06 5.89 34.18 o 17 1 2 628.42 591.75 29.42 o 19 1 2 0.23 -7.81 24.88 o 21 1 2 7.11 21.37 20.54 o -20 2 2 4.46 -14.82 39.65 o -18 2 2 109.47 159.90 44.72 o -16 2 2 0.44 22.70 18.86 o -14 2 2 304.05 361.35 25.52 o -12 2 2 5.37 9.57 14.25 o -10 2 2 13.74 12.45 10.07 o -8 2 2 110.93 101.19 12.64 o -6 2 2 443.16 394.57 21.37 o -4 2 2 354.78 337.68 7.73 o -2 2 2 8743.89 8340.33 46.98 o 0 2 2 681.21 622.27 16.18 o 2 2 2 4053.71 3952.33 48.59 o 4 2 2 2406.12 2782.61 43.94 o 6 2 2 1332.91 1350.37 19.84 o 8 2 2 388.30 428.56 12.75 o 10 2 2 602.98 592.33 15.33 o 12 2 2 523.46 538.93 19.15 o 14 2 2 626.24 697.18 22.53 o 16 2 2 359.24 433.32 21.98 o 18 2 2 182.85 198.52 25.15 o 20 2 2 19.80 34.07 48.73 o -17 3 2 55.91 47.07 39.43 o -15 3 2 34.54 42.63 33.19 o -13 3 2 17.05 -9.31 15.37 o -11 3 2 1.30 -2.05 14.80 o -9 3 2 262.72 309.48 36.52 o -7 3 2 190.88 200.38 14.64 o -5 3 2 1097.23 1057.35 20.35 o -3 3 2 12.80 51.84 13.30 o -1 3 2 150.66 167.91 18.58 o 1 3 2 8.12 43.31 23.64 o 3 3 2 259.53 230.68 13.26 o 5 3 2 0.25 24.35 10.92 o 7 3 2 214.98 218.98 12.54 o 9 3 2 314.79 327.85 19.45 o 11 3 2 1570.65 1550.12 48.48 o 13 3 2 18.80 18.11 17.38 o 15 3 2 181.79 141.89 20.15 o 17 3 2 1.65 68.41 39.99 o -14 4 2 0.63 -25.05 25.05 o -12 4 2 56.39 101.26 35.92 o -10 4 2 2.21 22.38 31.03 o -8 4 2 347.10 254.92 43.81 o -6 4 2 5.48 -2.48 28.38 o -4 4 2 2.39 -6.16 23.63 o -2 4 2 1.37 0.19 16.93 o 0 4 2 87.40 143.08 34.14 o 2 4 2 50.71 31.48 17.28 o 4 4 2 25.75 4.96 18.09 o 6 4 2 1.78 -1.42 19.58 o 8 4 2 82.54 102.54 23.49 o 10 4 2 23.88 21.39 26.44 o 12 4 2 2.59 28.81 18.81 o 14 4 2 1.70 -33.73 37.60 o -9 5 2 0.80 14.38 38.43 o -7 5 2 2.16 30.35 33.66 o -5 5 2 32.14 3.49 46.08 o -3 5 2 20.06 43.63 28.13 o -1 5 2 61.24 63.17 36.17 o 1 5 2 53.01 9.48 24.46 o 3 5 2 0.30 -8.50 41.91 o 5 5 2 186.05 206.65 40.09 o 7 5 2 21.39 -2.26 43.06 o 9 5 2 66.55 71.13 36.54 o -21 1 3 4.74 -3.91 38.33 o -19 1 3 18.25 33.97 36.57 o -17 1 3 231.03 209.94 27.54 o -15 1 3 35.97 45.84 26.15 o -13 1 3 430.13 414.72 54.16 o -11 1 3 1011.32 977.81 50.34 o -9 1 3 383.93 393.04 12.16 o -7 1 3 8568.22 8226.65 86.53 o -5 1 3 555.45 728.42 21.64 o -3 1 3 196339.80 179968.14 2887.00 o -1 1 3 10.12 1133.58 190.89 o 1 1 3 33855.50 29101.15 354.40 o 3 1 3 11333.76 11915.19 365.44 o 5 1 3 117.72 175.15 10.41 o 7 1 3 1782.59 1792.70 32.98 o 9 1 3 1252.04 1241.76 78.25 o 11 1 3 4.68 9.07 29.72 o 13 1 3 228.50 220.71 34.66 o 15 1 3 1056.72 1159.42 34.44 o 17 1 3 341.94 342.48 28.92 o 19 1 3 79.71 105.79 25.14 o 21 1 3 117.47 150.34 43.04 o -20 2 3 9.48 3.56 35.10 o -18 2 3 522.12 498.29 48.19 o -16 2 3 16.28 22.26 17.42 o -14 2 3 355.90 306.00 33.40 o -12 2 3 111.00 130.53 14.81 o -10 2 3 5.75 45.97 11.84 o -8 2 3 519.61 543.25 16.07 o -6 2 3 0.96 105.88 28.96 o -4 2 3 207.46 170.80 14.82 o -2 2 3 624.37 1003.73 252.87 o 0 2 3 1127.64 969.55 20.90 o 2 2 3 823.84 764.80 16.74 o 4 2 3 189.75 210.08 8.27 o 6 2 3 4377.52 4392.66 63.32 o 8 2 3 27.92 55.81 10.51 o 10 2 3 429.51 489.06 21.35 o 12 2 3 103.34 91.79 14.88 o 14 2 3 456.41 468.94 39.26 o 16 2 3 290.30 333.20 22.37 o 18 2 3 113.88 104.84 25.14 o 20 2 3 2.33 24.18 17.98 o -17 3 3 3.32 6.58 37.93 o -15 3 3 1.77 11.27 35.10 o -13 3 3 33.32 15.38 20.71 o -11 3 3 30.79 63.66 14.93 o -9 3 3 688.94 577.30 19.10 o -7 3 3 90.08 101.86 13.42 o -5 3 3 126.33 110.77 10.12 o -3 3 3 876.80 907.79 22.27 o -1 3 3 720.95 798.33 51.16 o 1 3 3 556.64 575.84 21.52 o 3 3 3 364.89 344.67 17.39 o 5 3 3 724.34 725.80 19.89 o 7 3 3 1.14 -7.29 10.51 o 9 3 3 62.55 88.84 16.88 o 11 3 3 913.62 825.88 25.03 o 13 3 3 152.08 184.47 19.44 o 15 3 3 260.00 234.59 46.04 o 17 3 3 29.19 8.61 20.01 o -14 4 3 0.48 -6.52 28.21 o -12 4 3 152.27 228.65 34.77 o -10 4 3 16.72 -15.98 32.01 o -8 4 3 0.08 -4.55 35.93 o -6 4 3 116.53 75.16 40.83 o -4 4 3 323.94 327.50 36.05 o -2 4 3 0.38 5.81 18.12 o 0 4 3 739.42 760.53 27.86 o 2 4 3 8.16 -12.80 42.65 o 4 4 3 67.97 58.96 21.20 o 6 4 3 115.15 115.58 23.63 o 8 4 3 85.36 60.80 20.49 o 10 4 3 0.28 14.89 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o -19 1 4 160.10 119.13 33.19 o -17 1 4 1.73 10.29 20.27 o -15 1 4 285.34 282.97 31.26 o -13 1 4 14.10 46.35 28.34 o -11 1 4 12.70 17.11 16.79 o -9 1 4 1217.66 922.96 18.31 o -7 1 4 5186.02 5670.63 36.28 o -5 1 4 24491.66 24332.06 110.09 o -3 1 4 2689.58 2545.15 71.91 o -1 1 4 34233.07 31532.00 194.65 o 1 1 4 1945.20 3154.81 31.54 o 3 1 4 237.86 249.90 24.70 o 5 1 4 459.79 558.06 67.19 o 7 1 4 5.82 15.91 7.17 o 9 1 4 423.76 516.26 21.19 o 11 1 4 140.94 212.66 29.91 o 13 1 4 473.91 443.19 24.20 o 15 1 4 342.38 349.92 27.22 o 17 1 4 81.29 107.47 23.71 o 19 1 4 291.79 303.73 24.54 o 21 1 4 12.35 -24.45 26.47 o -20 2 4 1.61 22.74 31.55 o -18 2 4 403.91 470.77 44.76 o -16 2 4 25.99 6.75 31.24 o -14 2 4 540.75 443.96 57.84 o -12 2 4 69.95 55.30 13.92 o -10 2 4 1484.37 1552.21 20.06 o -8 2 4 2763.41 2451.35 76.37 o -6 2 4 10530.00 10426.51 52.48 o -4 2 4 1248.28 1351.19 14.32 o -2 2 4 8779.99 8898.91 108.19 o 0 2 4 146.21 171.12 48.55 o 2 2 4 59.94 351.67 25.64 o 4 2 4 0.71 19.40 7.48 o 6 2 4 2337.61 2430.47 26.84 o 8 2 4 163.65 152.11 11.42 o 10 2 4 1142.98 1073.83 18.86 o 12 2 4 220.13 246.19 17.15 o 14 2 4 811.47 906.84 24.15 o 16 2 4 4.24 30.66 17.53 o 18 2 4 386.98 428.05 25.35 o 20 2 4 21.22 6.53 22.45 o -17 3 4 271.94 293.59 38.83 o -15 3 4 10.13 -34.44 34.44 o -13 3 4 0.83 -1.41 21.58 o -11 3 4 106.57 171.37 22.15 o -9 3 4 354.59 302.54 16.45 o -7 3 4 222.72 226.84 13.99 o -5 3 4 282.88 268.17 11.80 o -3 3 4 845.74 877.35 17.74 o -1 3 4 1190.22 1066.31 25.34 o 1 3 4 663.90 685.71 22.08 o 3 3 4 342.98 362.66 19.92 o 5 3 4 8.24 1.19 14.77 o 7 3 4 448.12 395.98 17.34 o 9 3 4 72.63 97.17 31.77 o 11 3 4 862.64 867.52 25.38 o 13 3 4 197.75 192.25 21.64 o 15 3 4 406.55 385.80 22.86 o 17 3 4 1.15 -20.80 25.90 o -14 4 4 23.18 8.62 21.61 o -12 4 4 6.73 38.89 33.74 o -10 4 4 12.42 31.97 35.31 o -8 4 4 0.84 17.25 37.72 o -6 4 4 193.04 198.33 25.70 o -4 4 4 190.43 223.56 39.90 o -2 4 4 9.10 35.65 17.98 o 0 4 4 202.38 233.13 35.66 o 2 4 4 67.18 78.85 22.91 o 4 4 4 59.02 84.59 56.46 o 6 4 4 7.97 -2.82 20.32 o 8 4 4 51.87 92.11 23.17 o 10 4 4 1.66 34.61 31.12 o 12 4 4 24.01 31.23 21.25 o 14 4 4 0.12 0.20 33.58 o -9 5 4 7.23 -11.18 41.49 o -7 5 4 53.40 -47.42 47.42 o -5 5 4 19.97 16.22 42.89 o -3 5 4 500.91 510.12 32.47 o -1 5 4 2.45 -18.77 22.85 o 1 5 4 13.60 -0.41 25.15 o 3 5 4 18.99 17.33 46.14 o 5 5 4 151.21 195.26 46.55 o 7 5 4 32.46 24.17 38.22 o 9 5 4 47.42 17.14 42.77 o -21 1 5 2.48 -3.92 31.55 o -19 1 5 36.16 61.92 38.96 o -17 1 5 158.51 104.55 22.21 o -15 1 5 336.38 281.98 24.65 o -13 1 5 427.21 394.70 21.79 o -11 1 5 905.97 812.19 24.01 o -9 1 5 197.59 208.17 16.25 o -7 1 5 417.70 448.05 22.36 o -5 1 5 280.07 285.66 14.38 o -3 1 5 8956.10 8546.20 109.81 o -1 1 5 12148.62 12049.33 147.12 o 1 1 5 4750.19 4504.55 33.22 o 3 1 5 34.75 293.22 68.34 o 5 1 5 134.34 136.08 7.55 o 7 1 5 343.80 321.37 12.25 o 9 1 5 3928.08 4034.35 39.96 o 11 1 5 9.91 142.78 30.12 o 13 1 5 796.19 888.54 49.89 o 15 1 5 12.81 11.58 37.82 o 17 1 5 9.23 16.59 20.92 o 19 1 5 32.62 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