#------------------------------------------------------------------------------ #$Date: 2023-11-01 05:17:33 +0200 (Wed, 01 Nov 2023) $ #$Revision: 287194 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022933.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_2022933 _cell_angle_alpha 90.000 _cell_angle_beta 99.481 _cell_angle_gamma 90.000 _cell_length_a 24.0655 _cell_length_b 3.7704 _cell_length_c 27.4258 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.7983 _cod_data_source_file jq2031Isup2.hkl _cod_data_source_block I _shelx_title ' mim_btc_100k_c2_2_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.10 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 23231.70 21505.14 433.31 o 6 0 0 25747.82 23369.87 427.96 o 8 0 0 1832.14 1509.38 42.62 o 10 0 0 27607.16 28178.60 442.31 o 12 0 0 2943.32 3109.51 68.59 o 14 0 0 4938.79 5251.70 104.42 o 16 0 0 4344.84 4427.52 98.42 o 18 0 0 239.17 315.77 30.90 o 20 0 0 4139.60 3876.68 121.79 o 22 0 0 1300.61 1064.14 59.09 o 24 0 0 1107.44 912.63 57.61 o 26 0 0 99.13 112.45 40.02 o 28 0 0 652.92 732.81 65.28 o 1 1 0 22990.68 21984.81 317.44 o 3 1 0 3623.00 3472.21 61.37 o 5 1 0 1249.83 1075.76 21.82 o 7 1 0 2911.80 2598.67 38.35 o 9 1 0 783.92 711.78 21.67 o 11 1 0 3459.52 3708.82 53.37 o 13 1 0 1544.08 1719.02 35.30 o 15 1 0 379.01 431.57 25.37 o 17 1 0 174.64 181.18 18.31 o 19 1 0 893.72 900.86 34.92 o 21 1 0 2972.85 2634.75 59.52 o 23 1 0 773.57 775.60 47.16 o 25 1 0 170.35 81.44 31.75 o 27 1 0 77.48 39.50 36.00 o 29 1 0 0.41 -8.49 48.41 o 0 2 0 414.78 335.20 31.06 o 2 2 0 727.45 743.48 34.07 o 4 2 0 1676.21 1669.96 35.22 o 6 2 0 1118.37 1047.35 24.88 o 8 2 0 1448.47 1472.04 31.63 o 10 2 0 3.25 3.40 10.44 o 12 2 0 859.42 849.08 48.97 o 14 2 0 138.46 97.56 18.71 o 16 2 0 126.34 130.69 22.56 o 18 2 0 23.41 23.83 21.61 o 20 2 0 40.60 5.73 23.47 o 22 2 0 461.42 485.69 39.69 o 24 2 0 1149.47 1112.11 61.03 o 26 2 0 6.31 -33.33 33.33 o 1 3 0 0.22 2.08 15.12 o 3 3 0 140.13 238.41 21.05 o 5 3 0 123.10 121.77 20.97 o 7 3 0 548.69 518.09 33.78 o 9 3 0 294.74 310.28 29.48 o 11 3 0 36.26 32.79 20.52 o 13 3 0 462.34 468.02 33.44 o 15 3 0 176.93 145.39 26.71 o 17 3 0 0.05 49.47 27.61 o 19 3 0 88.31 77.71 31.02 o 21 3 0 563.69 676.84 51.40 o 0 4 0 837.76 943.87 78.28 o 2 4 0 14.88 -12.40 30.75 o 4 4 0 80.39 70.07 34.53 o 6 4 0 17.89 2.95 28.68 o 8 4 0 191.56 149.36 33.42 o 10 4 0 1195.07 1254.09 66.65 o 12 4 0 360.81 402.96 45.50 o 14 4 0 374.30 292.27 44.26 o -29 1 1 27.33 52.90 39.04 o -27 1 1 19.73 4.78 31.98 o -25 1 1 7.28 -1.63 24.90 o -23 1 1 0.01 10.71 20.03 o -21 1 1 110.26 116.02 20.14 o -19 1 1 6.79 -9.45 15.10 o -17 1 1 6557.10 6461.08 102.82 o -15 1 1 2709.95 2698.41 52.07 o -13 1 1 308.91 351.35 21.18 o -11 1 1 74.76 110.40 12.08 o -9 1 1 1843.81 1919.88 36.80 o -7 1 1 9292.51 8689.02 107.13 o -5 1 1 171.03 137.92 10.15 o -3 1 1 3873.67 3674.76 55.94 o -1 1 1 2393.64 2647.73 44.16 o 1 1 1 8561.57 7744.25 107.48 o 3 1 1 7929.85 7304.10 97.73 o 5 1 1 14.53 4.96 7.20 o 7 1 1 2128.70 2225.60 35.90 o 9 1 1 12491.68 12604.60 154.20 o 11 1 1 75.77 79.84 11.50 o 13 1 1 1599.52 1659.33 35.58 o 15 1 1 9532.24 9683.43 123.77 o 17 1 1 1547.76 1397.42 41.51 o 19 1 1 155.77 102.75 18.03 o 21 1 1 3166.68 2841.36 77.16 o 23 1 1 300.69 314.49 30.69 o 25 1 1 19.60 -27.35 27.35 o 27 1 1 1318.40 1394.95 74.67 o -26 2 1 3.25 31.02 33.27 o -24 2 1 1119.52 1176.46 57.16 o -22 2 1 524.78 411.57 36.76 o -20 2 1 176.46 185.31 28.41 o -18 2 1 1177.94 1213.65 48.39 o -16 2 1 934.30 972.48 41.48 o -14 2 1 220.84 171.14 19.82 o -12 2 1 31.68 19.84 11.93 o -10 2 1 724.32 767.36 26.27 o -8 2 1 2678.34 2436.63 46.95 o -6 2 1 449.49 474.93 20.74 o -4 2 1 61.28 22.94 10.06 o -2 2 1 2473.78 2531.58 44.58 o 0 2 1 109.69 110.37 14.17 o 2 2 1 15.50 -1.74 10.34 o 4 2 1 75.95 65.43 12.81 o 6 2 1 66.34 64.92 9.66 o 8 2 1 140.13 176.86 13.28 o 10 2 1 2250.40 2326.91 41.45 o 12 2 1 0.22 -8.27 11.41 o 14 2 1 1.84 16.02 16.49 o 16 2 1 1119.08 1190.40 44.70 o 18 2 1 575.08 515.00 35.56 o 20 2 1 5.21 -20.34 21.73 o 22 2 1 453.55 441.38 40.22 o 24 2 1 17.85 14.21 31.38 o 26 2 1 70.82 49.49 37.62 o -23 3 1 204.13 178.77 42.25 o -21 3 1 376.41 375.59 42.68 o -19 3 1 58.28 105.26 31.48 o -17 3 1 4866.32 4860.44 111.43 o -15 3 1 110.17 132.12 26.00 o -13 3 1 8.28 22.16 21.76 o -11 3 1 593.01 591.15 35.78 o -9 3 1 356.57 308.90 27.57 o -7 3 1 1321.44 1341.20 55.83 o -5 3 1 1164.33 1160.86 43.79 o -3 3 1 1073.06 1040.57 43.87 o -1 3 1 707.36 649.51 35.27 o 1 3 1 873.90 874.53 37.31 o 3 3 1 380.15 331.98 26.98 o 5 3 1 259.67 295.89 26.06 o 7 3 1 1.28 -7.65 16.83 o 9 3 1 351.09 338.80 28.98 o 11 3 1 1481.50 1559.75 57.76 o 13 3 1 677.77 693.36 56.11 o 15 3 1 603.54 556.56 39.18 o 17 3 1 12.31 19.49 27.78 o 19 3 1 547.41 583.75 46.41 o 21 3 1 53.49 40.08 32.12 o -14 4 1 82.84 105.07 35.45 o -12 4 1 5.31 -17.09 30.14 o -10 4 1 324.90 419.63 55.84 o -8 4 1 253.23 221.95 35.37 o -6 4 1 50.96 32.95 29.25 o -4 4 1 24.91 -31.56 31.56 o -2 4 1 685.60 764.42 60.66 o 0 4 1 130.45 144.12 32.62 o 2 4 1 18.55 21.61 31.37 o 4 4 1 476.73 494.61 51.74 o 6 4 1 46.77 12.60 29.98 o 8 4 1 27.92 71.27 30.02 o 10 4 1 763.34 810.68 55.67 o 12 4 1 134.76 130.77 40.28 o 14 4 1 3.97 -13.33 32.77 o -28 0 2 746.51 761.57 65.25 o -26 0 2 103.55 89.14 32.96 o -24 0 2 5175.68 4635.18 114.43 o -22 0 2 1444.40 1388.46 60.59 o -20 0 2 259.48 142.37 28.51 o -18 0 2 2885.36 3356.17 140.04 o -16 0 2 0.92 4.37 16.27 o -14 0 2 3788.14 3886.99 97.85 o -12 0 2 34706.75 36858.98 678.68 o -10 0 2 10516.04 9953.41 191.21 o -8 0 2 3969.53 3764.67 76.89 o -6 0 2 1254.45 1215.96 33.39 o -4 0 2 696.93 588.00 20.26 o -2 0 2 5612.25 5038.01 148.59 o 2 0 2 7239.76 6726.05 160.86 o 4 0 2 5674.71 4929.49 125.25 o 6 0 2 2592.19 2559.73 86.71 o 8 0 2 8409.06 8382.91 141.32 o 10 0 2 9690.75 9142.64 156.76 o 12 0 2 6859.30 7314.73 132.47 o 14 0 2 3398.74 3553.47 78.47 o 16 0 2 316.90 399.65 29.57 o 18 0 2 943.53 925.79 46.06 o 20 0 2 3.79 33.64 22.84 o 22 0 2 1424.22 1297.99 66.29 o 24 0 2 335.96 361.32 50.31 o 26 0 2 4.73 -21.31 38.59 o 28 0 2 70.75 35.43 48.61 o -29 1 2 674.18 670.08 57.87 o -27 1 2 243.94 157.79 37.67 o -25 1 2 2.88 -12.21 22.19 o -23 1 2 2296.19 2035.47 62.40 o -21 1 2 905.78 876.88 36.22 o -19 1 2 110.73 103.31 17.91 o -17 1 2 1019.28 1051.16 45.59 o -15 1 2 1.50 5.60 10.40 o -13 1 2 3048.29 3392.80 57.38 o -11 1 2 247.59 222.71 15.64 o -9 1 2 37.49 38.01 9.63 o -7 1 2 111.12 82.37 9.14 o -5 1 2 9807.89 8732.25 157.19 o -3 1 2 10558.91 10274.25 138.88 o -1 1 2 48836.31 45635.45 554.85 o 1 1 2 24760.90 22989.21 284.49 o 3 1 2 1803.83 1726.04 32.41 o 5 1 2 299.72 286.18 13.56 o 7 1 2 1221.41 1097.86 23.87 o 9 1 2 11484.36 11270.30 138.31 o 11 1 2 2629.38 2747.12 46.51 o 13 1 2 4043.27 3934.35 59.73 o 15 1 2 645.29 685.54 30.94 o 17 1 2 12.10 -12.89 12.89 o 19 1 2 432.80 443.15 26.36 o 21 1 2 605.77 536.89 29.91 o 23 1 2 85.13 24.53 24.05 o 25 1 2 512.47 486.71 48.59 o 27 1 2 0.21 -17.99 33.78 o -26 2 2 217.76 169.41 37.91 o -24 2 2 55.99 5.59 26.70 o -22 2 2 1205.65 1097.14 55.98 o -20 2 2 260.06 234.47 29.12 o -18 2 2 0.02 -18.20 18.20 o -16 2 2 711.01 740.08 40.50 o -14 2 2 1586.28 1514.65 84.58 o -12 2 2 213.92 165.09 26.11 o -10 2 2 175.79 115.80 23.80 o -8 2 2 6.33 -5.32 9.66 o -6 2 2 489.14 552.15 21.00 o -4 2 2 166.08 213.14 14.64 o -2 2 2 39819.89 38434.46 458.60 o 0 2 2 1090.05 1038.89 28.49 o 2 2 2 1107.14 919.33 27.21 o 4 2 2 1465.12 1500.61 29.74 o 6 2 2 1349.63 1322.60 27.34 o 8 2 2 1196.39 1246.07 27.09 o 10 2 2 368.55 260.23 18.54 o 12 2 2 151.18 149.53 18.70 o 14 2 2 1.56 -14.10 14.10 o 16 2 2 911.04 884.02 37.55 o 18 2 2 2459.31 2458.78 78.22 o 20 2 2 2853.34 2781.41 77.11 o 22 2 2 275.17 331.17 39.12 o 24 2 2 81.52 56.03 34.42 o 26 2 2 1558.37 1530.82 80.38 o -23 3 2 34.37 -24.67 31.53 o -21 3 2 266.79 258.22 37.61 o -19 3 2 56.34 59.29 28.10 o -17 3 2 40.53 42.33 24.89 o -15 3 2 580.00 600.83 43.73 o -13 3 2 139.06 86.86 23.23 o -11 3 2 8.76 -7.70 18.40 o -9 3 2 525.27 543.69 40.09 o -7 3 2 55.94 56.19 18.89 o -5 3 2 745.39 725.71 35.07 o -3 3 2 144.12 117.98 19.97 o -1 3 2 1809.03 1826.44 58.03 o 1 3 2 224.84 261.75 24.33 o 3 3 2 32.92 26.94 17.63 o 5 3 2 323.13 285.21 25.39 o 7 3 2 40.60 21.42 17.89 o 9 3 2 374.54 410.19 28.35 o 11 3 2 1479.62 1468.61 74.17 o 13 3 2 309.52 347.59 36.06 o 15 3 2 15.42 16.99 23.16 o 17 3 2 434.09 495.31 42.15 o 19 3 2 762.28 788.04 74.83 o 21 3 2 612.49 619.46 54.40 o -16 4 2 43.23 191.15 129.60 o -14 4 2 652.01 496.10 47.23 o -12 4 2 239.87 263.58 41.51 o -10 4 2 221.55 199.48 37.51 o -8 4 2 590.60 689.06 50.68 o -6 4 2 43.73 41.18 28.25 o -4 4 2 40.27 36.80 36.01 o -2 4 2 119.54 117.92 37.96 o 0 4 2 0.66 -16.74 27.21 o 2 4 2 48.12 29.04 30.21 o 4 4 2 1221.24 1401.24 79.05 o 6 4 2 41.65 -7.32 31.41 o 8 4 2 131.74 85.93 35.22 o 10 4 2 227.09 206.15 40.20 o 12 4 2 156.72 148.31 39.90 o 14 4 2 186.16 140.02 40.67 o -29 1 3 73.78 90.35 40.24 o -27 1 3 67.90 17.71 30.51 o -25 1 3 449.22 407.76 34.29 o -23 1 3 299.18 289.15 28.97 o -21 1 3 3.80 0.88 17.56 o -19 1 3 980.57 917.00 46.36 o -17 1 3 101.82 69.82 13.50 o -15 1 3 122.55 74.45 15.49 o -13 1 3 6409.85 6130.37 82.71 o -11 1 3 1335.73 1266.57 29.97 o -9 1 3 282.01 306.79 22.72 o -7 1 3 1837.05 2108.12 37.19 o -5 1 3 16278.90 15645.35 297.19 o -3 1 3 73434.10 68778.27 1048.96 o -1 1 3 55531.42 50524.46 641.41 o 1 1 3 47900.33 45480.30 579.46 o 3 1 3 17064.80 16257.72 226.70 o 5 1 3 6430.59 6378.13 78.76 o 7 1 3 71.17 68.98 10.26 o 9 1 3 2.71 1.57 9.93 o 11 1 3 992.54 1084.48 28.29 o 13 1 3 1117.04 1171.29 31.71 o 15 1 3 420.81 415.02 21.35 o 17 1 3 66.54 45.45 15.61 o 19 1 3 823.22 836.99 32.79 o 21 1 3 23.49 -2.98 20.09 o 23 1 3 399.17 452.40 39.42 o 25 1 3 196.31 137.46 32.61 o 27 1 3 19.78 -5.12 34.47 o -26 2 3 110.78 104.63 32.50 o -24 2 3 648.59 655.38 58.85 o -22 2 3 512.41 509.20 38.70 o -20 2 3 231.13 225.19 27.30 o -18 2 3 227.73 216.54 25.80 o -16 2 3 1718.56 1721.39 70.85 o -14 2 3 66.76 96.24 18.62 o -12 2 3 53.22 15.64 12.25 o -10 2 3 374.73 451.04 32.41 o -8 2 3 2202.93 2369.38 52.23 o -6 2 3 6285.42 6015.66 84.42 o -4 2 3 5380.61 5352.60 77.99 o -2 2 3 15117.90 14306.09 181.25 o 0 2 3 55.87 62.72 11.08 o 2 2 3 1487.94 1506.90 31.67 o 4 2 3 115.04 139.63 12.48 o 6 2 3 998.41 1007.61 28.26 o 8 2 3 2225.41 2280.47 36.85 o 10 2 3 99.57 50.65 13.02 o 12 2 3 381.08 385.01 22.08 o 14 2 3 191.56 205.92 20.35 o 16 2 3 19.81 19.68 17.88 o 18 2 3 2875.79 2838.61 71.29 o 20 2 3 638.91 749.06 43.26 o 22 2 3 880.70 721.38 49.43 o 24 2 3 104.33 52.76 35.81 o 26 2 3 68.21 15.47 37.78 o -23 3 3 474.86 551.17 66.08 o -21 3 3 111.03 178.09 41.50 o -19 3 3 23.87 53.07 27.75 o -17 3 3 1086.68 1162.99 57.80 o -15 3 3 43.59 52.94 23.90 o -13 3 3 1787.03 1850.84 63.22 o -11 3 3 9.31 -15.33 18.85 o -9 3 3 40.84 64.19 20.67 o -7 3 3 107.32 132.98 20.92 o -5 3 3 733.06 707.80 34.74 o -3 3 3 441.46 477.49 29.04 o -1 3 3 620.31 601.36 31.23 o 1 3 3 4.05 -11.77 16.40 o 3 3 3 606.54 599.21 31.97 o 5 3 3 469.49 550.35 34.43 o 7 3 3 177.87 208.73 22.50 o 9 3 3 1464.47 1569.09 52.05 o 11 3 3 122.77 127.40 27.21 o 13 3 3 71.69 74.25 26.27 o 15 3 3 135.86 133.23 27.90 o 17 3 3 232.69 187.09 33.93 o 19 3 3 2305.85 2232.36 102.21 o 21 3 3 717.08 636.16 62.18 o -16 4 3 84.06 84.93 119.40 o -14 4 3 700.57 651.62 51.95 o -12 4 3 145.19 188.34 37.75 o -10 4 3 344.95 342.37 43.44 o -8 4 3 62.39 35.30 29.93 o -6 4 3 325.83 249.34 42.61 o -4 4 3 96.95 73.19 35.23 o -2 4 3 236.63 218.63 42.82 o 0 4 3 101.36 103.49 35.17 o 2 4 3 1619.34 1753.90 82.86 o 4 4 3 229.88 225.09 43.41 o 6 4 3 262.83 266.33 46.29 o 8 4 3 0.64 10.45 32.69 o 10 4 3 270.56 210.84 40.44 o 12 4 3 602.66 571.23 54.18 o 14 4 3 280.57 216.17 41.98 o -30 0 4 689.04 572.42 79.95 o -28 0 4 14.74 29.34 39.88 o -26 0 4 1551.37 1426.49 68.18 o -24 0 4 3677.50 3574.00 97.59 o -22 0 4 7.98 -12.27 22.23 o -20 0 4 6059.43 6102.52 126.43 o -18 0 4 2355.66 2484.91 73.46 o -16 0 4 5681.13 5778.94 114.14 o -14 0 4 1738.90 1444.87 54.66 o -12 0 4 175.69 234.32 18.91 o -10 0 4 25686.34 24276.29 357.52 o -8 0 4 2260.45 1962.66 43.93 o -6 0 4 3303.27 2987.70 56.66 o -4 0 4 1176.42 1027.86 32.59 o -2 0 4 140.18 280.11 21.44 o 0 0 4 7987.26 8074.55 235.18 o 2 0 4 27005.70 28529.51 981.75 o 4 0 4 316.49 496.56 36.10 o 6 0 4 173.20 91.85 15.54 o 8 0 4 4232.77 4634.28 113.66 o 10 0 4 421.78 444.13 24.05 o 12 0 4 3250.47 3576.59 76.23 o 14 0 4 10037.70 9874.77 175.42 o 16 0 4 950.31 1050.26 44.13 o 18 0 4 577.79 626.41 38.97 o 20 0 4 2891.42 2701.82 97.01 o 22 0 4 720.77 741.04 57.55 o 24 0 4 534.28 557.49 54.88 o 26 0 4 661.38 677.94 94.37 o 28 0 4 1649.53 1825.25 107.22 o -29 1 4 1.84 -20.62 34.80 o -27 1 4 10.62 -21.13 26.20 o -25 1 4 773.27 668.94 42.29 o -23 1 4 6.66 13.76 20.81 o -21 1 4 16.41 4.37 16.99 o -19 1 4 1322.11 1258.77 38.62 o -17 1 4 63.36 30.40 13.37 o -15 1 4 87.84 109.90 14.46 o -13 1 4 2401.49 2439.82 42.60 o -11 1 4 1657.11 1720.27 33.51 o -9 1 4 375.85 482.94 19.59 o -7 1 4 1175.00 1245.50 31.47 o -5 1 4 6395.03 5910.25 139.54 o -3 1 4 78684.27 73319.16 934.85 o -1 1 4 10191.64 9967.90 135.09 o 1 1 4 738.53 708.17 34.46 o 3 1 4 418.98 336.08 17.50 o 5 1 4 412.12 434.25 16.67 o 7 1 4 192.86 226.47 13.75 o 9 1 4 3210.59 3234.21 49.21 o 11 1 4 3.25 -7.80 9.63 o 13 1 4 736.12 770.18 25.81 o 15 1 4 2514.71 2375.47 46.05 o 17 1 4 617.12 572.17 26.67 o 19 1 4 115.91 93.50 18.24 o 21 1 4 2715.97 2669.56 86.86 o 23 1 4 48.39 72.07 26.20 o 25 1 4 52.67 47.01 28.80 o 27 1 4 64.59 24.19 36.03 o -26 2 4 1790.66 1740.39 71.05 o -24 2 4 17.57 40.92 26.74 o -22 2 4 454.74 433.42 34.88 o -20 2 4 2084.05 2178.04 70.08 o -18 2 4 650.96 623.68 37.83 o -16 2 4 1269.21 1295.59 47.39 o -14 2 4 6422.87 6246.30 104.66 o -12 2 4 693.87 687.58 36.91 o -10 2 4 77.02 41.96 14.68 o -8 2 4 860.71 815.74 33.58 o -6 2 4 3497.66 3346.46 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