#------------------------------------------------------------------------------ #$Date: 2024-01-01 06:21:02 +0200 (Mon, 01 Jan 2024) $ #$Revision: 288591 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022994.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_2022994 _cell_angle_alpha 101.044 _cell_angle_beta 98.136 _cell_angle_gamma 104.142 _cell_length_a 10.5283 _cell_length_b 11.8583 _cell_length_c 11.9401 _exptl_crystal_F_000 650.00 _reflns_d_resolution_high 0.8278 _cod_data_source_file ny20011sup2.hkl _cod_data_source_block 1 _shelx_title ' dpc238_auto_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.30 _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 1462.81 1423.38 14.02 o 2 0 0 0.17 1.40 0.28 o 3 0 0 1509.33 1453.03 15.15 o 4 0 0 41.78 36.85 0.98 o 5 0 0 215.90 215.21 2.73 o 6 0 0 28.48 14.81 0.64 o 7 0 0 459.47 421.22 4.44 o 8 0 0 173.29 150.50 2.15 o 9 0 0 64.49 60.72 1.75 o 10 0 0 325.78 345.82 4.93 o 11 0 0 267.36 276.19 4.55 o 12 0 0 28.16 26.54 1.12 o -12 1 0 9.64 8.53 0.74 o -11 1 0 269.77 284.42 4.51 o -10 1 0 181.43 188.02 3.33 o -9 1 0 107.78 106.08 2.24 o -8 1 0 2.26 4.68 0.58 o -7 1 0 2525.01 2479.41 14.84 o -6 1 0 1150.00 1069.91 9.90 o -5 1 0 6.79 12.20 0.68 o -4 1 0 71.47 64.77 1.18 o -3 1 0 519.44 502.64 6.23 o -2 1 0 95.96 79.39 1.20 o -1 1 0 1273.83 1494.08 18.22 o 0 1 0 1724.38 1739.80 21.63 o 1 1 0 18998.12 18757.54 172.46 o 2 1 0 194.72 197.55 2.58 o 3 1 0 1188.43 1123.18 12.37 o 4 1 0 1149.20 1088.95 9.28 o 5 1 0 2479.88 2934.34 23.13 o 6 1 0 225.03 236.34 2.57 o 7 1 0 1285.25 1260.09 8.85 o 8 1 0 271.20 286.66 3.19 o 9 1 0 70.88 76.36 1.99 o 10 1 0 191.41 200.02 3.78 o 11 1 0 251.87 289.96 4.42 o -12 2 0 4.85 2.20 0.56 o -11 2 0 65.65 64.33 1.99 o -10 2 0 150.59 158.40 2.93 o -9 2 0 1661.29 1685.43 13.17 o -8 2 0 99.79 105.23 1.69 o -7 2 0 1465.12 1402.79 9.44 o -6 2 0 2962.17 2874.90 23.72 o -5 2 0 294.06 287.48 3.27 o -4 2 0 147.42 132.66 1.76 o -3 2 0 216.43 263.31 3.67 o -2 2 0 84.85 110.63 1.47 o -1 2 0 1069.77 1071.58 9.83 o 0 2 0 3294.44 2974.58 30.83 o 1 2 0 15230.97 14688.08 135.36 o 2 2 0 51.19 82.93 1.21 o 3 2 0 85.24 80.76 1.45 o 4 2 0 7066.34 7271.05 63.40 o 5 2 0 1198.56 1269.95 10.73 o 6 2 0 117.68 125.24 1.76 o 7 2 0 642.09 662.10 5.39 o 8 2 0 117.34 132.75 2.64 o 9 2 0 51.23 43.98 1.74 o 10 2 0 153.03 155.06 3.20 o 11 2 0 374.52 372.87 4.91 o -12 3 0 237.86 254.82 7.05 o -11 3 0 0.99 1.98 1.20 o -10 3 0 1994.75 2037.93 24.09 o -9 3 0 181.04 210.17 4.40 o -8 3 0 389.18 352.14 5.33 o -7 3 0 2367.20 2296.47 20.82 o -6 3 0 3602.18 3482.90 30.77 o -5 3 0 1927.95 2001.09 19.84 o -4 3 0 1185.92 1250.60 17.70 o -3 3 0 13.39 14.44 0.75 o -2 3 0 65.82 100.55 1.92 o -1 3 0 1059.33 1130.12 19.55 o 0 3 0 1298.77 1344.81 22.73 o 1 3 0 8350.09 8346.03 137.36 o 2 3 0 1214.68 1102.17 12.61 o 3 3 0 6.09 5.42 0.72 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1445.09 1417.90 18.08 o -3 -7 1 22.42 21.86 1.87 o -2 -7 1 39.01 41.52 2.26 o -1 -7 1 921.72 921.77 18.21 o 0 -7 1 2324.11 2432.91 38.30 o 1 -7 1 258.99 236.81 5.21 o 2 -7 1 348.95 328.41 7.62 o 3 -7 1 362.28 329.52 5.06 o 4 -7 1 1063.53 1031.17 15.74 o 5 -7 1 104.80 98.50 3.11 o 6 -7 1 626.68 590.44 8.87 o 7 -7 1 514.44 489.81 11.01 o 8 -7 1 306.92 324.26 7.02 o 9 -7 1 651.58 674.57 13.02 o 10 -7 1 703.78 715.64 16.11 o 11 -7 1 606.12 612.04 16.02 o 12 -7 1 163.13 159.34 5.32 o -9 -6 1 33.02 25.59 2.41 o -8 -6 1 90.08 81.16 4.07 o -7 -6 1 402.53 398.71 8.65 o -6 -6 1 478.84 492.50 9.51 o -5 -6 1 1058.88 1035.91 15.84 o -4 -6 1 77.85 72.48 2.43 o -3 -6 1 9.46 7.06 1.12 o -2 -6 1 442.43 457.16 8.99 o -1 -6 1 2375.54 2483.49 63.11 o 0 -6 1 1331.00 1253.31 21.70 o 1 -6 1 2439.84 2615.07 46.64 o 2 -6 1 3.34 5.08 1.08 o 3 -6 1 82.18 84.45 5.66 o 4 -6 1 441.36 387.72 8.30 o 5 -6 1 455.55 430.29 6.44 o 6 -6 1 481.92 490.07 10.26 o 7 -6 1 251.82 240.18 4.85 o 8 -6 1 2347.76 2254.91 33.03 o 9 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