#------------------------------------------------------------------------------ #$Date: 2021-01-29 07:29:10 +0200 (Fri, 29 Jan 2021) $ #$Revision: 261304 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108770.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_2108770 _cell_angle_alpha 90.000 _cell_angle_beta 93.250 _cell_angle_gamma 90.000 _cell_length_a 9.5255 _cell_length_b 17.0181 _cell_length_c 11.2611 _exptl_crystal_F_000 904.00 _reflns_d_resolution_high 0.7212 _cod_data_source_file ra50883sup4.hkl _cod_data_source_block 3 _shelx_title ' 0612_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 276.17 _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 28294.90 29320.67 1020.81 o 4 0 0 1932.96 1888.20 195.12 o 6 0 0 675.37 1031.79 175.79 o 8 0 0 501.74 572.40 168.54 o 10 0 0 341.62 302.47 145.31 o 12 0 0 121.89 73.77 95.97 o 1 1 0 156.99 241.52 39.63 o 2 1 0 1906.91 2132.42 161.70 o 3 1 0 3.03 6.67 13.05 o 4 1 0 10906.88 12089.66 472.71 o 5 1 0 1189.41 1105.55 117.48 o 6 1 0 2663.55 2539.49 200.18 o 7 1 0 618.05 710.26 115.31 o 8 1 0 8.11 86.40 69.55 o 9 1 0 11.87 60.63 32.61 o 10 1 0 56.76 102.68 67.44 o 11 1 0 8.02 158.02 73.92 o 12 1 0 124.06 195.89 86.60 o 0 2 0 12310.31 12458.41 765.73 o 1 2 0 14854.06 16078.80 534.98 o 2 2 0 3507.52 3699.70 390.60 o 3 2 0 3244.87 3557.95 192.50 o 4 2 0 162.70 124.70 23.43 o 5 2 0 191.95 152.36 42.86 o 6 2 0 416.25 417.19 65.68 o 7 2 0 185.71 95.60 92.35 o 8 2 0 2.84 -0.51 59.01 o 9 2 0 195.53 146.24 71.10 o 10 2 0 32.40 173.45 98.99 o 11 2 0 308.61 527.54 140.70 o 12 2 0 82.48 7.73 66.06 o 1 3 0 284.44 348.78 35.54 o 2 3 0 3188.33 2817.40 122.47 o 3 3 0 11314.04 10655.98 929.10 o 4 3 0 200.77 155.13 48.10 o 5 3 0 9650.35 10716.99 445.71 o 6 3 0 1532.51 1571.02 110.51 o 7 3 0 3203.53 3153.49 286.91 o 8 3 0 25.05 26.64 80.61 o 9 3 0 318.52 454.98 109.21 o 10 3 0 19.77 64.85 55.47 o 11 3 0 197.71 240.76 107.28 o 12 3 0 9.09 94.30 110.05 o 0 4 0 12929.24 12802.71 366.12 o 1 4 0 76271.37 77504.48 1277.90 o 2 4 0 13.51 11.70 14.28 o 3 4 0 1108.44 919.88 79.74 o 4 4 0 119.13 218.83 53.11 o 5 4 0 119.60 159.39 63.02 o 6 4 0 1.90 12.83 11.95 o 7 4 0 116.76 127.31 46.45 o 8 4 0 176.47 244.07 131.66 o 9 4 0 1211.66 1299.41 186.37 o 10 4 0 138.77 146.80 67.79 o 11 4 0 412.58 467.23 123.82 o 12 4 0 13.60 254.81 122.07 o 1 5 0 23018.85 23481.99 414.65 o 2 5 0 5908.45 5882.41 188.08 o 3 5 0 31.30 24.56 18.38 o 4 5 0 6375.94 6086.03 634.27 o 5 5 0 4.21 29.84 30.72 o 6 5 0 1556.67 1291.52 126.77 o 7 5 0 5.10 8.90 13.83 o 8 5 0 125.77 217.21 73.43 o 9 5 0 48.45 764.82 925.76 o 10 5 0 80.27 188.42 82.35 o 11 5 0 103.41 110.45 81.02 o 12 5 0 106.20 235.71 127.72 o 0 6 0 27805.34 27125.62 1452.36 o 1 6 0 1122.23 1166.67 72.24 o 2 6 0 7423.92 7560.15 231.44 o 3 6 0 0.00 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259.96 o 4 9 0 348.41 294.45 50.48 o 5 9 0 7781.12 6860.74 413.66 o 6 9 0 642.51 499.66 167.75 o 7 9 0 510.74 601.04 179.76 o 8 9 0 46.41 65.70 33.20 o 9 9 0 87.64 149.17 65.49 o 10 9 0 10.43 -55.36 75.24 o 11 9 0 66.99 5.81 62.39 o 0 10 0 591.69 502.73 70.06 o 1 10 0 5840.65 5847.82 261.57 o 2 10 0 3716.65 3865.30 208.64 o 3 10 0 2747.69 2626.37 154.88 o 4 10 0 0.93 43.51 20.50 o 5 10 0 6.37 20.01 29.96 o 6 10 0 1036.18 957.79 220.35 o 7 10 0 977.22 1103.97 245.65 o 8 10 0 21.15 -25.70 72.73 o 9 10 0 756.26 734.23 189.71 o 10 10 0 93.75 320.03 114.07 o 11 10 0 210.22 227.19 132.89 o 1 11 0 407.89 403.75 65.68 o 2 11 0 1300.96 1256.43 119.11 o 3 11 0 862.18 975.00 95.93 o 4 11 0 143.76 110.12 39.38 o 5 11 0 886.79 931.32 117.51 o 6 11 0 338.67 317.43 132.26 o 7 11 0 776.23 919.43 237.78 o 8 11 0 594.33 735.77 218.12 o 9 11 0 3.99 80.45 70.11 o 10 11 0 56.36 70.17 70.82 o 11 11 0 18.91 65.09 85.62 o 0 12 0 1766.50 1797.38 186.28 o 1 12 0 3.25 8.35 23.08 o 2 12 0 4335.16 4390.06 208.38 o 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6 15 0 13.34 10.40 34.76 o 7 15 0 933.19 828.90 161.83 o 8 15 0 0.31 103.69 123.58 o 0 16 0 315.94 210.40 106.16 o 1 16 0 2957.20 2856.13 272.20 o 2 16 0 1059.78 1065.52 162.82 o 3 16 0 1643.39 1790.18 214.88 o 4 16 0 1088.62 1283.33 179.63 o 5 16 0 11.38 53.18 130.19 o 6 16 0 29.28 50.36 37.40 o 7 16 0 140.19 296.66 105.94 o 8 16 0 284.69 134.56 81.88 o 1 17 0 71.45 44.80 46.15 o 2 17 0 210.26 201.18 68.67 o 3 17 0 313.79 556.46 228.27 o 4 17 0 1410.31 1897.75 227.16 o 5 17 0 162.14 177.45 166.67 o 6 17 0 570.46 560.67 132.20 o 7 17 0 133.68 235.55 122.55 o 8 17 0 101.38 25.46 52.84 o 0 18 0 303.25 327.78 124.38 o 1 18 0 0.44 1.53 90.16 o 2 18 0 1218.12 1526.90 214.16 o 3 18 0 782.05 928.39 197.99 o 4 18 0 106.03 83.46 50.44 o 5 18 0 265.08 98.08 107.31 o 6 18 0 86.43 181.38 79.94 o 7 18 0 121.79 50.61 61.19 o 1 19 0 207.20 276.20 96.70 o 2 19 0 571.18 522.71 125.90 o 3 19 0 210.18 262.93 86.68 o 4 19 0 235.10 284.84 104.48 o 5 19 0 19.88 38.01 47.30 o 6 19 0 521.91 543.46 133.26 o 7 19 0 113.24 73.37 77.35 o 0 20 0 4.48 49.34 71.70 o 1 20 0 175.15 180.14 70.78 o 2 20 0 218.49 193.44 81.12 o 3 20 0 1207.94 1134.01 191.24 o 4 20 0 34.57 5.30 52.96 o 5 20 0 88.03 97.07 72.06 o 6 20 0 31.25 16.73 48.70 o 1 21 0 98.39 99.30 60.48 o 2 21 0 36.60 16.28 47.57 o 3 21 0 713.82 657.91 145.94 o 4 21 0 190.67 140.81 59.71 o 5 21 0 260.26 401.28 114.53 o 0 22 0 250.71 245.49 104.72 o 1 22 0 280.35 334.27 112.67 o 2 22 0 210.82 305.09 125.09 o 3 22 0 63.78 79.50 76.20 o 4 22 0 187.54 38.99 66.13 o 1 23 0 131.27 95.81 115.47 o 2 23 0 446.34 445.55 175.63 o -11 0 1 33.61 108.22 98.04 o -9 0 1 95.85 382.69 155.73 o -7 0 1 277.71 435.76 134.17 o -5 0 1 144.10 96.85 44.80 o -3 0 1 585.38 778.66 107.35 o -1 0 1 5393.23 7151.34 295.23 o 1 0 1 11875.83 10736.81 278.22 o 3 0 1 1225.84 1232.48 113.48 o 5 0 1 3453.87 2719.91 476.63 o 7 0 1 1033.87 757.49 175.39 o 9 0 1 5508.80 5875.48 578.44 o 11 0 1 298.91 243.82 147.85 o -12 1 1 1.04 52.18 53.51 o -11 1 1 21.74 20.83 42.94 o -10 1 1 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5084.67 210.50 o 4 6 1 131.20 188.14 53.85 o 5 6 1 97.76 73.64 46.58 o 6 6 1 34.07 6.79 27.77 o 7 6 1 2069.06 2118.49 139.59 o 8 6 1 44.69 107.90 54.24 o 9 6 1 1288.17 1112.91 176.36 o 10 6 1 370.19 354.35 105.98 o 11 6 1 223.58 147.30 77.95 o 12 6 1 72.99 196.32 90.16 o -11 7 1 15.38 24.29 134.84 o -10 7 1 7.04 126.86 76.59 o -9 7 1 85.80 114.56 80.01 o -8 7 1 470.78 314.02 50.06 o -7 7 1 8.01 28.17 43.53 o -6 7 1 2051.43 1960.74 210.60 o -5 7 1 3344.69 3724.02 188.17 o -4 7 1 1252.90 1160.92 109.85 o -3 7 1 4615.05 4863.08 246.15 o -2 7 1 1220.60 1355.44 94.16 o -1 7 1 1526.64 1707.07 94.07 o 0 7 1 219.83 241.89 28.92 o 1 7 1 561.83 614.76 60.18 o 2 7 1 3477.96 3538.15 195.86 o 3 7 1 5069.37 4928.83 216.98 o 4 7 1 1906.34 1937.93 183.54 o 5 7 1 3401.78 3348.61 207.43 o 6 7 1 1492.87 1366.53 115.50 o 7 7 1 333.26 349.82 77.03 o 8 7 1 3088.00 3007.30 273.97 o 9 7 1 106.13 103.25 53.55 o 10 7 1 6.43 -9.21 45.72 o 11 7 1 189.14 70.26 55.08 o -11 8 1 56.36 186.03 96.72 o -10 8 1 609.41 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