#------------------------------------------------------------------------------ #$Date: 2022-01-07 00:36:30 +0200 (Fri, 07 Jan 2022) $ #$Revision: 271881 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/25/2022502.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_2022502 _cell_angle_alpha 90.000 _cell_angle_beta 100.771 _cell_angle_gamma 90.000 _cell_length_a 11.4978 _cell_length_b 9.5235 _cell_length_c 12.7179 _exptl_crystal_F_000 666.00 _reflns_d_resolution_high 0.8003 _cod_data_source_file oc3012Co_B_120Ksup3.hkl _cod_data_source_block Co_B_120K _shelx_title ' TestM1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.37 _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 17671.71 16985.84 425.00 o 4 0 0 18404.96 18956.01 281.64 o 6 0 0 18513.78 18490.50 281.80 o 8 0 0 690.89 724.75 25.95 o 10 0 0 129.34 192.44 15.02 o 12 0 0 318.13 305.61 21.92 o 14 0 0 140.88 55.76 27.01 o 1 1 0 2967.88 3018.52 28.95 o 2 1 0 247.49 253.59 4.97 o 3 1 0 3975.05 4115.09 52.37 o 4 1 0 1221.20 1163.56 19.57 o 5 1 0 5100.00 4926.13 61.28 o 6 1 0 97.18 85.64 9.75 o 7 1 0 4882.76 4873.46 103.53 o 8 1 0 566.91 584.27 15.31 o 9 1 0 2496.85 2525.98 39.27 o 10 1 0 24.20 27.85 6.29 o 11 1 0 1569.63 1554.29 28.40 o 12 1 0 577.03 593.18 22.76 o 13 1 0 198.04 178.63 13.07 o 14 1 0 2.43 19.31 12.61 o 0 2 0 3415.77 3526.27 42.11 o 1 2 0 618.64 630.87 8.33 o 2 2 0 109.54 95.26 4.91 o 3 2 0 2.45 2.97 1.74 o 4 2 0 30.12 31.99 2.29 o 5 2 0 1200.10 1432.83 29.23 o 6 2 0 22.49 46.85 5.64 o 7 2 0 8.58 12.42 5.03 o 8 2 0 83.99 94.99 6.74 o 9 2 0 162.20 173.73 12.51 o 10 2 0 981.26 987.87 22.81 o 11 2 0 3.12 4.87 8.52 o 12 2 0 532.05 516.53 17.82 o 13 2 0 260.79 304.18 21.25 o 1 3 0 1291.58 1425.91 18.72 o 2 3 0 39.21 53.71 4.06 o 3 3 0 394.76 431.46 12.99 o 4 3 0 282.25 304.96 8.58 o 5 3 0 43.92 32.68 7.23 o 6 3 0 623.92 648.77 14.45 o 7 3 0 320.24 330.24 11.32 o 8 3 0 203.22 198.13 10.97 o 9 3 0 101.76 114.31 10.16 o 10 3 0 29.21 19.39 8.05 o 11 3 0 251.74 279.85 14.58 o 12 3 0 343.74 351.73 17.25 o 13 3 0 106.61 125.60 12.84 o 0 4 0 1790.10 1731.24 29.75 o 1 4 0 8.92 10.60 2.20 o 2 4 0 1342.82 1156.16 23.38 o 3 4 0 1755.42 1893.87 29.43 o 4 4 0 2030.96 1944.10 30.04 o 5 4 0 15.84 29.68 4.03 o 6 4 0 36.29 24.82 6.28 o 7 4 0 1671.13 1674.94 28.42 o 8 4 0 323.54 337.44 18.11 o 9 4 0 1052.68 1102.84 28.84 o 10 4 0 112.31 139.41 11.09 o 11 4 0 627.17 554.99 25.78 o 12 4 0 1.66 7.21 10.95 o 13 4 0 584.97 633.70 21.70 o 1 5 0 3887.41 3692.69 57.47 o 2 5 0 61.24 54.83 5.13 o 3 5 0 3346.15 3307.68 42.10 o 4 5 0 25.73 30.66 4.38 o 5 5 0 2513.49 2417.03 35.05 o 6 5 0 31.01 23.58 6.15 o 7 5 0 816.20 857.96 24.04 o 8 5 0 371.56 354.69 15.68 o 9 5 0 724.94 710.05 23.06 o 10 5 0 87.76 69.03 9.75 o 11 5 0 3.17 -4.29 10.26 o 12 5 0 13.60 13.85 11.64 o 0 6 0 211.11 235.37 9.76 o 1 6 0 74.66 67.48 4.46 o 2 6 0 3900.34 3914.67 48.91 o 3 6 0 175.68 217.93 8.56 o 4 6 0 565.49 560.99 14.02 o 5 6 0 12.83 7.17 5.76 o 6 6 0 111.20 124.85 13.33 o 7 6 0 198.79 186.04 11.68 o 8 6 0 1682.56 1684.65 38.35 o 9 6 0 183.59 209.70 13.68 o 10 6 0 553.70 530.16 20.85 o 11 6 0 77.64 96.24 12.15 o 12 6 0 298.66 328.72 19.13 o 1 7 0 165.12 173.23 6.79 o 2 7 0 219.21 207.68 8.63 o 3 7 0 727.35 710.11 16.45 o 4 7 0 76.56 88.76 7.79 o 5 7 0 4.79 10.18 6.69 o 6 7 0 94.93 97.57 9.15 o 7 7 0 72.43 70.94 9.31 o 8 7 0 3.29 11.60 10.61 o 9 7 0 324.93 357.49 20.80 o 10 7 0 172.86 152.46 14.53 o 11 7 0 9.93 -1.87 12.30 o 0 8 0 156.09 144.22 14.32 o 1 8 0 158.67 151.19 10.38 o 2 8 0 49.35 53.18 7.12 o 3 8 0 48.43 39.96 10.62 o 4 8 0 163.04 142.82 12.99 o 5 8 0 151.22 156.68 14.15 o 6 8 0 359.66 369.85 19.68 o 7 8 0 58.13 57.07 11.52 o 8 8 0 174.24 166.49 15.29 o 9 8 0 71.53 59.64 20.01 o 10 8 0 243.83 261.85 21.67 o 1 9 0 842.79 830.98 28.28 o 2 9 0 22.22 23.60 9.38 o 3 9 0 580.01 560.20 23.36 o 4 9 0 502.67 480.40 22.07 o 5 9 0 801.06 841.89 30.51 o 6 9 0 8.56 25.68 11.73 o 7 9 0 213.08 205.01 16.97 o 8 9 0 350.95 363.08 22.62 o 9 9 0 188.05 188.09 33.55 o 0 10 0 2179.73 2150.34 95.41 o 1 10 0 1.73 3.01 10.97 o 2 10 0 1544.01 1448.63 41.68 o 3 10 0 161.21 147.87 14.30 o 4 10 0 1261.38 1283.03 39.79 o 5 10 0 21.33 32.44 12.86 o 6 10 0 744.01 747.88 31.39 o 7 10 0 214.66 205.13 19.01 o 1 11 0 74.38 84.19 17.71 o 2 11 0 0.23 -13.04 13.04 o 3 11 0 138.93 142.41 15.49 o 4 11 0 50.05 36.49 14.48 o 5 11 0 193.69 196.45 18.29 o -13 0 1 1083.38 1130.60 46.47 o -11 0 1 575.52 574.66 22.07 o -9 0 1 3.29 21.47 8.04 o -7 0 1 3848.66 3812.39 62.61 o -5 0 1 9.38 2.54 2.53 o -3 0 1 3761.98 3613.03 64.20 o -1 0 1 2404.95 2292.29 27.78 o 1 0 1 1792.45 1672.48 24.35 o 3 0 1 1450.37 1396.78 29.84 o 5 0 1 740.26 774.52 23.13 o 7 0 1 655.93 669.74 23.93 o 9 0 1 1331.57 1357.98 40.87 o 11 0 1 575.97 487.95 24.06 o 13 0 1 6.85 -9.34 12.20 o -14 1 1 184.29 176.05 14.51 o -13 1 1 68.95 48.73 9.75 o -12 1 1 661.80 729.20 21.16 o -11 1 1 993.89 951.12 24.74 o -10 1 1 364.10 386.74 13.18 o -9 1 1 1065.88 1114.58 20.92 o -8 1 1 2155.87 2110.43 32.98 o -7 1 1 404.88 351.54 9.07 o -6 1 1 3810.41 3920.35 45.14 o -5 1 1 432.10 389.54 8.49 o -4 1 1 3425.57 3292.49 32.07 o -3 1 1 12547.71 12514.27 103.71 o -2 1 1 391.31 364.87 5.71 o -1 1 1 7139.01 6975.58 64.65 o 0 1 1 3652.36 3799.97 33.59 o 1 1 1 90.01 114.13 3.57 o 2 1 1 2454.08 2359.93 26.66 o 3 1 1 1104.06 1101.84 15.50 o 4 1 1 1347.45 1256.02 21.11 o 5 1 1 46.35 55.03 4.36 o 6 1 1 1099.31 1097.39 21.67 o 7 1 1 31.16 26.18 7.17 o 8 1 1 239.23 237.85 10.25 o 9 1 1 5.35 8.70 6.24 o 10 1 1 92.98 110.72 8.59 o 11 1 1 49.83 46.80 7.51 o 12 1 1 347.29 348.40 15.54 o 13 1 1 16.51 16.94 12.68 o -14 2 1 0.02 -8.63 11.35 o -13 2 1 10.10 2.78 9.75 o -12 2 1 163.52 147.80 10.52 o -11 2 1 206.51 208.60 11.59 o -10 2 1 629.80 632.93 18.34 o -9 2 1 76.31 64.66 6.15 o -8 2 1 8.32 11.77 4.84 o -7 2 1 137.90 141.43 6.22 o -6 2 1 2432.10 2642.42 32.63 o -5 2 1 1464.38 1467.18 18.16 o -4 2 1 9855.22 10036.28 115.89 o -3 2 1 3570.01 3452.32 36.11 o -2 2 1 387.34 403.31 7.10 o -1 2 1 5322.49 5518.18 53.97 o 0 2 1 11741.98 12187.82 124.78 o 1 2 1 3938.02 3971.78 35.43 o 2 2 1 2187.73 2173.59 24.62 o 3 2 1 12418.80 12135.38 118.44 o 4 2 1 349.33 342.98 9.67 o 5 2 1 3781.34 3644.03 49.35 o 6 2 1 366.28 357.52 15.22 o 7 2 1 4986.97 4905.36 66.47 o 8 2 1 285.60 288.37 13.77 o 9 2 1 6269.53 6367.09 102.04 o 10 2 1 1241.16 1281.82 26.58 o 11 2 1 1264.48 1327.39 33.09 o 12 2 1 11.82 2.32 9.90 o 13 2 1 1088.22 1213.27 34.02 o -13 3 1 27.93 28.74 11.28 o -12 3 1 77.79 85.84 12.03 o -11 3 1 154.89 130.26 9.92 o -10 3 1 797.68 747.84 23.18 o -9 3 1 125.99 124.92 9.45 o -8 3 1 1451.85 1496.77 26.50 o -7 3 1 89.52 91.01 5.60 o -6 3 1 13.41 36.71 3.61 o -5 3 1 62.09 71.96 6.58 o -4 3 1 2549.82 2482.16 29.49 o -3 3 1 157.10 178.47 5.11 o -2 3 1 2718.76 2599.72 29.03 o -1 3 1 1117.12 1098.30 15.16 o 0 3 1 2217.06 2240.28 31.56 o 1 3 1 161.73 158.55 4.47 o 2 3 1 2543.09 2525.03 25.90 o 3 3 1 91.07 85.70 4.48 o 4 3 1 7947.30 7871.18 82.65 o 5 3 1 14.28 24.34 4.87 o 6 3 1 2770.11 2693.51 37.73 o 7 3 1 397.78 407.68 14.54 o 8 3 1 2269.74 2304.47 36.40 o 9 3 1 101.08 104.09 7.40 o 10 3 1 1273.67 1256.78 32.08 o 11 3 1 502.48 465.06 18.70 o 12 3 1 219.86 194.49 13.46 o 13 3 1 10.83 16.35 12.20 o -13 4 1 326.82 344.49 16.66 o -12 4 1 129.26 170.63 13.32 o -11 4 1 294.40 313.15 15.87 o -10 4 1 11.83 2.33 8.17 o -9 4 1 642.78 665.88 21.83 o -8 4 1 1671.22 1658.27 35.81 o -7 4 1 1121.58 1117.36 27.10 o -6 4 1 743.07 738.24 12.72 o -5 4 1 493.51 417.19 9.76 o -4 4 1 641.33 675.58 12.49 o -3 4 1 3076.96 3077.16 40.00 o -2 4 1 2780.90 2938.01 33.62 o -1 4 1 2517.61 2533.67 43.08 o 0 4 1 639.09 701.50 10.83 o 1 4 1 1986.36 2103.96 23.21 o 2 4 1 1341.67 1546.87 19.00 o 3 4 1 111.55 152.79 6.41 o 4 4 1 304.41 404.31 10.69 o 5 4 1 16.04 14.95 3.88 o 6 4 1 63.84 57.36 5.13 o 7 4 1 369.69 376.80 13.46 o 8 4 1 1359.53 1361.61 26.24 o 9 4 1 84.06 60.73 8.45 o 10 4 1 3.64 2.74 8.55 o 11 4 1 92.25 99.45 19.74 o 12 4 1 195.08 245.09 15.71 o 13 4 1 88.00 113.02 15.22 o -12 5 1 431.65 481.81 18.31 o -11 5 1 11.64 21.57 10.15 o -10 5 1 921.63 969.40 28.43 o -9 5 1 121.18 115.32 10.04 o -8 5 1 296.67 276.15 13.68 o -7 5 1 232.11 229.36 11.93 o -6 5 1 2032.96 2044.85 39.18 o -5 5 1 13.92 12.67 5.75 o -4 5 1 81.69 71.33 5.50 o -3 5 1 381.17 383.64 9.61 o -2 5 1 406.81 369.09 10.41 o -1 5 1 648.97 721.84 13.52 o 0 5 1 5.20 7.77 2.32 o 1 5 1 400.40 415.76 8.33 o 2 5 1 275.10 305.78 7.87 o 3 5 1 201.81 246.96 8.56 o 4 5 1 1.72 2.06 3.95 o 5 5 1 8.27 -0.13 4.78 o 6 5 1 72.63 84.00 6.39 o 7 5 1 245.24 215.54 21.50 o 8 5 1 10.41 11.05 7.36 o 9 5 1 7.71 11.29 8.25 o 10 5 1 5.52 1.50 9.28 o 11 5 1 95.73 98.49 11.42 o 12 5 1 5.83 -4.00 11.96 o -12 6 1 4.79 9.32 12.52 o -11 6 1 164.64 146.75 12.97 o -10 6 1 107.59 106.82 14.09 o -9 6 1 749.40 693.72 26.98 o -8 6 1 1231.09 1185.00 30.98 o -7 6 1 51.90 45.77 7.45 o -6 6 1 269.36 240.15 12.13 o -5 6 1 1520.08 1538.10 32.62 o -4 6 1 1259.96 1204.81 35.84 o -3 6 1 831.16 781.12 15.42 o -2 6 1 1798.46 1861.71 27.53 o -1 6 1 165.87 128.11 6.18 o 0 6 1 379.32 341.15 9.15 o 1 6 1 23.75 12.25 3.27 o 2 6 1 11.52 10.04 4.03 o 3 6 1 346.12 342.20 13.66 o 4 6 1 48.19 62.49 5.64 o 5 6 1 79.00 85.48 7.84 o 6 6 1 889.95 853.11 29.19 o 7 6 1 985.01 947.97 26.18 o 8 6 1 1064.09 987.76 27.68 o 9 6 1 668.00 663.83 24.18 o 10 6 1 128.98 138.53 11.92 o 11 6 1 56.81 63.72 12.14 o -11 7 1 0.06 13.13 12.34 o -10 7 1 93.27 104.61 13.64 o -9 7 1 174.55 163.24 15.00 o -8 7 1 8.15 20.85 9.00 o -7 7 1 0.06 -1.77 7.83 o -6 7 1 11.01 10.05 7.66 o -5 7 1 72.43 84.13 8.08 o -4 7 1 445.58 462.38 16.15 o -3 7 1 226.71 228.80 11.05 o -2 7 1 161.63 169.11 8.35 o -1 7 1 147.94 136.98 7.47 o 0 7 1 810.05 794.02 17.24 o 1 7 1 23.24 22.58 5.67 o 2 7 1 2041.00 2022.99 31.76 o 3 7 1 415.06 380.39 11.77 o 4 7 1 3006.16 3020.80 50.04 o 5 7 1 1.57 0.14 6.74 o 6 7 1 1002.06 1019.67 29.74 o 7 7 1 9.77 7.84 8.21 o 8 7 1 1110.21 1167.43 36.64 o 9 7 1 62.57 40.51 11.32 o 10 7 1 831.24 858.28 27.92 o 11 7 1 49.42 61.71 13.09 o -10 8 1 166.30 165.70 16.59 o -9 8 1 266.52 240.86 15.99 o -8 8 1 213.38 209.04 14.93 o -7 8 1 469.50 494.60 19.86 o -6 8 1 797.02 778.41 25.15 o -5 8 1 864.07 841.29 29.77 o -4 8 1 2331.19 2373.40 68.39 o -3 8 1 119.55 87.11 10.45 o -2 8 1 58.87 81.57 9.67 o -1 8 1 1133.55 1190.20 27.89 o 0 8 1 1154.04 1116.46 28.08 o 1 8 1 1945.38 2021.64 47.28 o 2 8 1 882.68 841.96 22.47 o 3 8 1 24.42 29.66 8.52 o 4 8 1 385.32 361.99 20.22 o 5 8 1 2056.05 2000.88 56.38 o 6 8 1 41.99 34.75 10.44 o 7 8 1 893.57 857.29 31.95 o 8 8 1 1.85 -2.30 12.19 o 9 8 1 338.39 364.95 36.17 o 10 8 1 108.08 118.77 15.76 o -9 9 1 135.81 142.59 19.13 o -8 9 1 165.95 151.31 17.42 o -7 9 1 6.86 17.87 12.25 o -6 9 1 1051.52 1071.32 59.85 o -5 9 1 80.81 93.83 11.88 o -4 9 1 98.19 104.89 11.92 o -3 9 1 4.16 4.67 9.69 o -2 9 1 1058.30 1027.68 32.58 o -1 9 1 212.37 173.46 14.36 o 0 9 1 377.79 370.68 15.61 o 1 9 1 626.72 595.92 27.42 o 2 9 1 103.04 99.38 19.42 o 3 9 1 165.80 173.89 14.30 o 4 9 1 21.30 22.17 10.59 o 5 9 1 46.26 39.90 12.69 o 6 9 1 338.29 353.91 20.09 o 7 9 1 3.92 18.31 12.50 o 8 9 1 23.75 20.55 13.78 o 9 9 1 21.17 10.47 15.42 o -7 10 1 157.23 143.51 16.16 o -6 10 1 75.81 73.51 15.84 o -5 10 1 266.53 273.22 19.42 o -4 10 1 148.48 140.70 14.18 o -3 10 1 183.10 216.30 16.68 o -2 10 1 2.84 -3.13 11.13 o -1 10 1 138.75 127.21 12.63 o 0 10 1 106.61 79.54 11.77 o 1 10 1 28.37 18.32 18.73 o 2 10 1 192.99 162.12 14.56 o 3 10 1 24.83 25.67 11.20 o 4 10 1 43.32 30.90 12.19 o 5 10 1 1.14 11.19 12.32 o 6 10 1 33.99 21.07 13.52 o 7 10 1 4.92 6.89 14.28 o -5 11 1 179.66 147.91 16.34 o -4 11 1 222.76 217.23 17.59 o -3 11 1 84.57 99.97 14.16 o -2 11 1 304.73 287.69 29.10 o -1 11 1 180.72 188.09 22.00 o 0 11 1 486.30 433.64 28.15 o 1 11 1 53.14 62.73 16.48 o 2 11 1 184.67 176.38 20.32 o 3 11 1 35.19 27.77 13.65 o 4 11 1 112.56 108.11 15.04 o 5 11 1 1.42 5.99 14.29 o -14 0 2 87.74 67.21 17.80 o -12 0 2 39.49 37.98 18.30 o -10 0 2 1822.41 1838.08 52.96 o -8 0 2 439.04 447.36 18.69 o -6 0 2 25.28 35.40 3.87 o -4 0 2 212.68 205.53 6.83 o -2 0 2 348.51 295.07 7.08 o 0 0 2 11398.60 10998.99 213.33 o 2 0 2 5010.13 4885.90 74.27 o 4 0 2 5379.36 5306.25 80.07 o 6 0 2 4929.92 4880.43 72.50 o 8 0 2 310.21 275.15 15.63 o 10 0 2 1156.83 1210.60 52.06 o 12 0 2 766.67 768.32 32.50 o -14 1 2 120.46 90.69 12.90 o -13 1 2 11.44 2.34 11.76 o -12 1 2 124.38 112.57 9.48 o -11 1 2 1169.27 1190.40 27.30 o -10 1 2 2267.77 2281.12 41.03 o -9 1 2 20.89 13.73 4.77 o -8 1 2 8.22 3.15 3.59 o -7 1 2 54.04 47.14 4.10 o -6 1 2 541.33 610.55 10.04 o -5 1 2 1571.36 1525.18 17.67 o -4 1 2 97.19 86.27 4.28 o -3 1 2 863.20 903.59 11.13 o -2 1 2 374.06 389.92 6.21 o -1 1 2 1743.12 1724.16 17.46 o 0 1 2 54.80 63.39 2.13 o 1 1 2 1808.75 1730.57 20.85 o 2 1 2 3502.86 3459.90 34.66 o 3 1 2 46.74 50.13 3.39 o 4 1 2 13.62 15.45 2.86 o 5 1 2 1665.01 1527.39 22.22 o 6 1 2 584.08 567.39 11.68 o 7 1 2 930.98 892.76 20.65 o 8 1 2 354.37 365.67 20.37 o 9 1 2 8.80 16.29 6.40 o 10 1 2 59.20 34.32 8.17 o 11 1 2 290.54 298.86 13.82 o 12 1 2 3.77 -3.33 8.79 o 13 1 2 431.34 456.01 19.30 o -14 2 2 652.96 664.69 25.30 o -13 2 2 8.49 2.41 12.00 o -12 2 2 409.65 432.11 16.25 o -11 2 2 753.32 712.49 20.48 o -10 2 2 2223.07 2296.24 61.60 o -9 2 2 151.79 159.35 7.10 o -8 2 2 2821.30 2713.92 33.25 o -7 2 2 140.57 151.58 5.01 o -6 2 2 4486.04 4256.86 40.19 o -5 2 2 202.18 247.45 7.04 o -4 2 2 7680.68 7767.64 64.57 o -3 2 2 689.15 727.54 11.27 o -2 2 2 2184.59 2152.66 24.69 o -1 2 2 122.79 119.69 4.90 o 0 2 2 1034.79 1055.42 16.73 o 1 2 2 11.12 5.36 2.01 o 2 2 2 537.05 527.30 9.20 o 3 2 2 0.87 -2.21 2.21 o 4 2 2 133.51 116.85 8.29 o 5 2 2 1169.00 1263.23 19.35 o 6 2 2 460.48 464.38 13.42 o 7 2 2 153.63 166.21 8.64 o 8 2 2 40.29 50.07 6.46 o 9 2 2 46.97 49.11 7.80 o 10 2 2 1466.94 1426.00 31.59 o 11 2 2 0.13 -2.32 9.12 o 12 2 2 1.82 -6.85 10.38 o 13 2 2 87.87 118.49 12.80 o -13 3 2 713.81 749.38 23.04 o -12 3 2 0.42 0.41 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