#------------------------------------------------------------------------------ #$Date: 2022-01-07 00:36:30 +0200 (Fri, 07 Jan 2022) $ #$Revision: 271881 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/25/2022504.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_2022504 _cell_angle_alpha 90.000 _cell_angle_beta 100.806 _cell_angle_gamma 90.000 _cell_length_a 11.5860 _cell_length_b 9.5489 _cell_length_c 12.8132 _exptl_crystal_F_000 668.00 _reflns_d_resolution_high 0.8303 _cod_data_source_file oc3012Ni_B_120Ksup5.hkl _cod_data_source_block Ni_B_120K _shelx_title ' TestM1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 206.74 _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 18055.82 19761.48 642.08 o 4 0 0 20665.76 21291.11 617.59 o 6 0 0 20058.19 20818.62 666.74 o 8 0 0 1135.66 1270.16 98.42 o 10 0 0 321.99 377.15 67.47 o 12 0 0 614.03 616.38 79.71 o 1 1 0 3372.03 3818.75 81.35 o 2 1 0 203.43 307.10 19.48 o 3 1 0 4488.09 4752.40 94.43 o 4 1 0 1166.96 1087.08 44.90 o 5 1 0 5604.54 5352.53 112.56 o 6 1 0 27.05 29.09 26.04 o 7 1 0 5392.28 5275.28 127.59 o 8 1 0 652.92 764.67 49.25 o 9 1 0 2801.55 2739.54 85.03 o 10 1 0 99.12 128.16 41.27 o 11 1 0 1748.03 1614.52 67.17 o 12 1 0 697.43 769.44 61.42 o 13 1 0 333.20 397.06 63.77 o 0 2 0 2767.65 3032.05 127.81 o 1 2 0 621.49 637.21 24.06 o 2 2 0 202.67 269.00 21.84 o 3 2 0 10.16 -17.40 17.40 o 4 2 0 86.85 105.56 19.42 o 5 2 0 1281.59 1530.12 50.86 o 6 2 0 11.50 43.32 23.71 o 7 2 0 15.96 -0.63 27.48 o 8 2 0 159.56 182.48 43.17 o 9 2 0 105.92 72.56 44.10 o 10 2 0 1133.71 1055.86 56.39 o 11 2 0 1.14 13.34 46.55 o 12 2 0 616.47 668.51 61.69 o 13 2 0 292.52 285.54 66.56 o 1 3 0 1214.55 1537.59 60.19 o 2 3 0 26.62 90.11 17.57 o 3 3 0 282.16 477.97 31.42 o 4 3 0 204.43 341.22 25.46 o 5 3 0 138.08 198.90 23.45 o 6 3 0 727.89 749.22 40.92 o 7 3 0 353.32 425.35 37.03 o 8 3 0 226.96 293.10 44.51 o 9 3 0 102.72 66.85 42.81 o 10 3 0 65.83 141.66 44.01 o 11 3 0 310.49 357.90 51.95 o 12 3 0 459.98 422.68 58.82 o 13 3 0 77.06 184.00 59.98 o 0 4 0 1728.89 1778.93 81.55 o 1 4 0 11.42 39.15 21.11 o 2 4 0 1173.91 1176.30 53.09 o 3 4 0 1616.03 1906.45 57.07 o 4 4 0 2178.72 2262.70 76.65 o 5 4 0 18.56 46.21 24.70 o 6 4 0 30.59 88.92 27.03 o 7 4 0 1892.06 1933.44 62.19 o 8 4 0 436.28 501.70 51.14 o 9 4 0 1166.27 1111.38 58.69 o 10 4 0 158.19 168.71 47.45 o 11 4 0 889.54 801.33 63.47 o 12 4 0 19.84 -23.92 58.55 o 1 5 0 4578.78 4640.28 111.48 o 2 5 0 15.37 -26.90 26.90 o 3 5 0 3900.00 4132.16 94.59 o 4 5 0 13.11 -13.38 24.81 o 5 5 0 2631.21 2704.30 106.83 o 6 5 0 29.33 81.62 31.06 o 7 5 0 1260.45 1479.13 80.96 o 8 5 0 591.28 589.71 56.57 o 9 5 0 873.90 979.45 74.22 o 10 5 0 120.66 103.44 61.45 o 11 5 0 21.81 -9.56 70.15 o 12 5 0 26.33 73.09 79.13 o 0 6 0 87.74 180.35 38.34 o 1 6 0 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12253.29 13071.98 320.81 o 1 2 1 4163.05 4319.21 103.47 o 2 2 1 2187.79 2461.24 67.37 o 3 2 1 12479.27 13478.44 243.66 o 4 2 1 300.41 412.22 25.31 o 5 2 1 3985.68 3879.19 115.31 o 6 2 1 429.62 554.16 39.26 o 7 2 1 5897.04 5802.36 127.30 o 8 2 1 323.75 422.74 45.82 o 9 2 1 7059.41 6989.15 169.74 o 10 2 1 1158.93 1031.89 64.39 o 11 2 1 1729.09 1748.11 87.96 o 12 2 1 7.46 45.14 51.65 o 13 2 1 1454.08 1400.59 94.39 o -13 3 1 18.15 -31.18 56.85 o -12 3 1 134.08 71.14 51.14 o -11 3 1 146.13 199.87 46.49 o -10 3 1 941.01 997.87 75.59 o -9 3 1 116.82 80.70 41.18 o -8 3 1 1890.43 1893.63 60.66 o -7 3 1 104.89 122.94 27.49 o -6 3 1 10.79 -16.59 22.93 o -5 3 1 126.27 191.88 24.37 o -4 3 1 3177.65 3343.41 76.70 o -3 3 1 188.25 345.57 26.73 o -2 3 1 3133.33 2991.28 68.06 o -1 3 1 1156.76 1037.23 37.02 o 0 3 1 2737.87 2939.79 87.47 o 1 3 1 159.87 231.86 30.06 o 2 3 1 2753.03 2902.26 68.72 o 3 3 1 155.29 201.43 23.93 o 4 3 1 9041.75 9672.49 192.50 o 5 3 1 3.07 17.28 21.73 o 6 3 1 3124.39 3187.04 74.48 o 7 3 1 403.69 453.96 39.46 o 8 3 1 2789.91 2683.49 85.21 o 9 3 1 51.58 87.02 45.02 o 10 3 1 1783.06 1676.54 70.29 o 11 3 1 478.71 434.64 56.37 o 12 3 1 326.55 346.98 95.19 o 13 3 1 8.78 -8.49 65.16 o -12 4 1 108.50 73.48 54.00 o -11 4 1 383.94 391.02 54.60 o -10 4 1 5.08 -22.79 44.11 o -9 4 1 688.83 822.07 54.81 o -8 4 1 1567.24 1511.25 55.89 o -7 4 1 1173.30 1193.39 45.58 o -6 4 1 945.15 1017.99 41.15 o -5 4 1 539.01 536.65 32.71 o -4 4 1 741.72 840.59 34.25 o -3 4 1 2898.44 3032.72 72.26 o -2 4 1 2777.01 3056.11 77.99 o -1 4 1 2682.47 2708.02 70.22 o 0 4 1 749.28 846.73 47.65 o 1 4 1 2403.90 2647.19 68.47 o 2 4 1 1582.90 1973.56 57.38 o 3 4 1 36.25 97.52 20.25 o 4 4 1 284.54 398.22 32.74 o 5 4 1 68.63 32.40 24.33 o 6 4 1 61.11 53.56 28.56 o 7 4 1 711.45 847.99 50.50 o 8 4 1 1433.97 1380.31 63.25 o 9 4 1 54.37 47.71 42.64 o 10 4 1 5.50 -20.19 50.95 o 11 4 1 164.68 137.71 56.47 o 12 4 1 199.64 163.34 98.23 o -12 5 1 458.63 494.80 76.61 o -11 5 1 9.26 -20.91 57.29 o -10 5 1 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390.80 104.70 o -4 10 1 109.95 40.46 69.64 o -3 10 1 230.69 406.81 73.81 o -2 10 1 16.53 13.11 66.19 o -1 10 1 133.79 183.04 65.54 o 0 10 1 76.61 11.48 56.43 o 1 10 1 103.89 -4.65 58.15 o 2 10 1 177.26 70.22 69.71 o 3 10 1 38.07 99.18 93.44 o 4 10 1 40.08 -49.31 69.42 o 5 10 1 6.29 -47.61 72.32 o 6 10 1 38.92 112.12 93.07 o -4 11 1 291.40 160.78 95.18 o -3 11 1 68.34 115.51 77.18 o -2 11 1 454.77 220.65 76.09 o -1 11 1 250.67 153.40 75.95 o 0 11 1 559.98 544.09 82.47 o 1 11 1 85.49 95.55 129.43 o 2 11 1 216.24 328.15 79.33 o 3 11 1 74.60 93.63 77.24 o -12 0 2 46.90 34.13 132.07 o -10 0 2 2390.48 2305.17 153.06 o -8 0 2 409.06 468.96 59.13 o -6 0 2 20.79 19.87 24.18 o -4 0 2 118.82 182.59 25.22 o -2 0 2 581.40 461.63 27.00 o 0 0 2 11985.58 10926.36 444.12 o 2 0 2 5201.06 5114.82 188.71 o 4 0 2 5977.40 5921.46 160.46 o 6 0 2 5104.55 5358.04 179.89 o 8 0 2 572.43 639.02 70.34 o 10 0 2 1305.34 1468.03 93.39 o 12 0 2 975.14 1105.57 97.40 o -13 1 2 16.04 -59.80 59.80 o -12 1 2 106.33 122.91 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