#------------------------------------------------------------------------------ #$Date: 2023-04-05 14:15:34 +0300 (Wed, 05 Apr 2023) $ #$Revision: 282400 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/27/2022715.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_2022715 _cell_angle_alpha 90.000 _cell_angle_beta 92.970 _cell_angle_gamma 90.000 _cell_length_a 20.4117 _cell_length_b 7.4255 _cell_length_c 36.7960 _exptl_crystal_F_000 2760.00 _reflns_d_resolution_high 0.7656 _cod_data_source_file vm2279IIIsup4.hkl _cod_data_source_block III _shelx_title ' m22268 : space group P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 802.70 _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 12263.41 12221.78 271.19 o 3 0 0 828.53 939.49 40.76 o 4 0 0 74692.38 75225.15 1417.70 o 5 0 0 21738.38 20293.73 424.33 o 6 0 0 352804.44 369058.19 10430.56 o 7 0 0 143718.88 142316.36 2897.68 o 8 0 0 187763.25 197086.23 4899.79 o 9 0 0 11940.29 11446.84 385.80 o 10 0 0 474.93 788.02 101.95 o 11 0 0 24694.06 22702.66 687.49 o 12 0 0 50475.26 51577.61 1410.24 o 13 0 0 100435.23 106157.84 3157.56 o 14 0 0 32135.46 34475.12 1218.68 o 15 0 0 14331.62 15338.84 680.69 o 16 0 0 1501.99 1829.36 203.50 o 17 0 0 4329.98 5157.88 336.42 o 18 0 0 15699.51 17469.98 757.22 o 19 0 0 9251.56 10600.70 713.90 o 20 0 0 25316.12 24741.22 1804.34 o 21 0 0 10788.91 9783.10 730.49 o 22 0 0 1395.31 1953.11 353.73 o 23 0 0 26.08 271.55 211.58 o 24 0 0 2260.45 2122.67 344.65 o 25 0 0 508.05 567.66 254.97 o 26 0 0 1234.67 1195.48 344.23 o 1 1 0 7044.12 7761.18 143.35 o 2 1 0 44429.87 41439.34 597.76 o 3 1 0 51934.27 53948.61 672.45 o 4 1 0 72758.24 70100.58 902.93 o 5 1 0 73849.78 74363.28 963.78 o 6 1 0 9193.35 8631.59 143.07 o 7 1 0 21567.34 21424.04 451.77 o 8 1 0 9634.32 8883.17 252.64 o 9 1 0 206988.94 221403.66 4145.60 o 10 1 0 183491.53 194954.75 3957.86 o 11 1 0 10640.22 8985.88 256.35 o 12 1 0 11047.62 10161.90 287.20 o 13 1 0 552.73 825.40 86.50 o 14 1 0 9795.95 10140.24 339.64 o 15 1 0 20177.13 20822.20 525.01 o 16 1 0 26244.21 26541.58 644.83 o 17 1 0 30606.65 31567.28 756.16 o 18 1 0 15078.13 16044.46 478.05 o 19 1 0 7302.73 7499.69 340.20 o 20 1 0 1298.87 1522.40 197.45 o 21 1 0 947.41 1280.14 196.12 o 22 1 0 3744.26 4578.20 332.55 o 23 1 0 10594.00 11232.84 603.75 o 24 1 0 2215.49 1794.35 230.74 o 25 1 0 9012.16 9444.92 485.48 o 26 1 0 2942.94 2734.52 375.27 o 0 2 0 644333.62 695296.75 19546.42 o 1 2 0 840.36 842.77 56.94 o 2 2 0 7206.19 7743.44 158.22 o 3 2 0 14912.93 14539.75 237.43 o 4 2 0 0.93 38.59 16.06 o 5 2 0 406.91 450.20 31.86 o 6 2 0 9230.48 8849.13 168.71 o 7 2 0 4911.26 4576.13 115.37 o 8 2 0 34015.46 34742.97 722.43 o 9 2 0 19647.70 19043.16 401.48 o 10 2 0 26865.75 28125.66 608.40 o 11 2 0 2346.50 2587.53 123.26 o 12 2 0 515.50 624.45 77.15 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17630.69 680.09 o 20 3 0 4671.56 4815.75 297.63 o 21 3 0 3598.34 3902.69 256.02 o 22 3 0 40.61 168.69 146.77 o 23 3 0 3264.69 3529.89 321.66 o 24 3 0 4300.32 4122.46 315.62 o 25 3 0 8142.65 6269.04 837.49 o 0 4 0 2535.70 2902.59 243.48 o 1 4 0 1272.30 1298.40 63.65 o 2 4 0 73.32 87.16 35.67 o 3 4 0 6502.10 6571.06 175.73 o 4 4 0 816.46 893.88 55.23 o 5 4 0 2859.40 3143.00 101.94 o 6 4 0 1472.41 1507.94 89.37 o 7 4 0 5922.46 6023.98 201.44 o 8 4 0 0.30 -6.50 34.13 o 9 4 0 554.17 712.12 82.51 o 10 4 0 2665.45 2763.08 138.47 o 11 4 0 44.90 144.66 74.66 o 12 4 0 40.43 149.20 101.00 o 13 4 0 1273.52 1587.86 157.16 o 14 4 0 1339.27 1384.45 190.43 o 15 4 0 156.41 88.49 128.12 o 16 4 0 6144.12 6441.28 404.64 o 17 4 0 1036.46 1443.71 238.19 o 18 4 0 11.41 38.44 125.02 o 19 4 0 1218.15 1339.24 295.95 o 20 4 0 328.33 352.95 176.57 o 21 4 0 1192.95 1261.71 246.91 o 22 4 0 1350.41 1691.89 242.60 o 23 4 0 264.70 230.27 197.10 o 24 4 0 1759.14 2238.84 368.95 o 1 5 0 4497.19 4652.71 135.37 o 2 5 0 2880.75 2984.21 104.53 o 3 5 0 6616.92 6917.73 210.78 o 4 5 0 1144.90 1102.56 69.43 o 5 5 0 0.21 13.59 35.55 o 6 5 0 741.72 893.93 78.99 o 7 5 0 921.52 852.22 100.83 o 8 5 0 1969.04 2072.49 175.32 o 9 5 0 3805.25 4177.99 218.43 o 10 5 0 22.36 120.74 80.86 o 11 5 0 536.12 808.32 142.64 o 12 5 0 5.68 80.62 81.10 o 13 5 0 1003.22 1202.96 180.48 o 14 5 0 539.88 492.40 134.79 o 15 5 0 486.26 514.73 156.26 o 16 5 0 262.25 333.41 135.97 o 17 5 0 1542.23 1440.93 290.87 o 18 5 0 2209.31 2413.13 295.93 o 19 5 0 964.84 562.41 232.63 o 20 5 0 487.35 690.19 216.35 o 21 5 0 131.12 251.12 296.91 o 22 5 0 1326.91 716.84 506.15 o 0 6 0 34.95 -106.35 106.35 o 1 6 0 79.64 68.96 43.29 o 2 6 0 575.79 655.00 71.88 o 3 6 0 1985.98 1914.32 105.16 o 4 6 0 1668.09 1919.69 107.41 o 5 6 0 4810.89 4893.93 187.86 o 6 6 0 1916.61 2067.93 132.47 o 7 6 0 865.01 736.81 156.89 o 8 6 0 21.15 65.62 78.41 o 9 6 0 8.85 64.27 82.92 o 10 6 0 2968.17 2832.26 229.81 o 11 6 0 2841.35 2828.69 220.64 o 12 6 0 3500.81 3602.39 245.09 o 13 6 0 17.25 -80.41 118.31 o 14 6 0 1691.96 1354.22 201.17 o 15 6 0 979.64 1108.53 204.36 o 16 6 0 1898.92 1980.11 272.65 o 17 6 0 3203.85 2703.22 316.37 o 18 6 0 38.95 -178.25 178.25 o 19 6 0 2.08 -185.16 206.35 o 20 6 0 3426.87 2873.49 477.45 o 1 7 0 1.30 6.99 60.57 o 2 7 0 70.35 186.75 56.50 o 3 7 0 251.14 304.08 65.83 o 4 7 0 290.38 332.50 71.02 o 5 7 0 25.00 19.85 68.33 o 6 7 0 81.85 185.04 85.79 o 7 7 0 0.76 24.98 88.56 o 8 7 0 391.94 294.87 102.88 o 9 7 0 381.35 253.41 114.80 o 10 7 0 941.79 737.30 157.88 o 11 7 0 458.53 443.60 134.08 o 12 7 0 580.70 480.08 186.74 o 13 7 0 2535.45 2590.08 254.75 o 14 7 0 86.19 294.34 171.26 o 15 7 0 330.45 255.19 167.76 o 16 7 0 13.80 -117.37 154.78 o 17 7 0 391.70 -49.90 238.58 o 18 7 0 40.88 -61.09 262.92 o 0 8 0 4056.72 4139.49 326.86 o 1 8 0 642.74 626.40 96.01 o 2 8 0 1643.29 1637.19 182.37 o 3 8 0 1401.91 1344.66 135.49 o 4 8 0 1074.76 1153.68 123.27 o 5 8 0 507.46 528.57 115.49 o 6 8 0 1944.23 1972.70 178.78 o 7 8 0 4.69 -91.14 91.14 o 8 8 0 5.97 57.25 141.69 o 9 8 0 1675.30 1702.12 216.21 o 10 8 0 29.85 63.42 129.84 o 11 8 0 1095.72 1049.94 194.72 o 12 8 0 429.63 181.34 157.73 o 13 8 0 235.67 58.25 228.61 o 14 8 0 399.79 157.30 245.05 o 1 9 0 20.24 -132.82 141.31 o 2 9 0 43.70 202.14 186.28 o 3 9 0 386.27 546.27 185.26 o 4 9 0 766.89 864.85 198.61 o 5 9 0 588.67 455.52 213.19 o 6 9 0 572.32 313.38 212.17 o 7 9 0 1014.48 679.46 203.09 o 8 9 0 121.95 85.85 161.14 o 9 9 0 450.32 228.28 205.36 o -26 1 1 217.90 45.61 222.53 o -25 1 1 1522.09 1695.62 244.98 o -24 1 1 535.66 616.63 169.84 o -23 1 1 992.98 1099.89 185.94 o -22 1 1 15.85 191.38 159.70 o -21 1 1 246.78 528.89 138.14 o -20 1 1 43.11 172.64 105.60 o -19 1 1 2707.42 2566.65 183.01 o -18 1 1 428.54 604.71 109.08 o -17 1 1 215.13 316.93 85.61 o -16 1 1 3926.91 4431.87 199.88 o -15 1 1 7470.52 8355.13 281.68 o -14 1 1 75.45 126.73 71.72 o -13 1 1 99.50 80.76 57.45 o -12 1 1 776.88 790.70 82.03 o -11 1 1 5095.10 5039.42 175.19 o -10 1 1 8992.04 8972.87 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