#------------------------------------------------------------------------------ #$Date: 2022-04-08 05:03:31 +0300 (Fri, 08 Apr 2022) $ #$Revision: 274427 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/40/2244070.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_2244070 _cell_angle_alpha 90.000 _cell_angle_beta 116.211 _cell_angle_gamma 90.000 _cell_length_a 21.0939 _cell_length_b 9.2520 _cell_length_c 15.0283 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.7782 _cod_data_source_file mw2187Isup2.hkl _cod_data_source_block I _shelx_title ' 20210916_Bromopropamide_R3_MB in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 386.36 _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 2 0 0 14862.87 14830.36 404.85 o 4 0 0 17532.22 17011.15 360.66 o 6 0 0 1687.81 1920.13 47.31 o 8 0 0 29416.16 28966.49 688.55 o 10 0 0 322.21 326.35 23.56 o 12 0 0 4875.19 4763.12 113.03 o 14 0 0 4436.81 4437.87 109.48 o 16 0 0 439.91 511.52 35.55 o 18 0 0 604.76 616.30 41.13 o 20 0 0 2317.21 2530.77 169.87 o 22 0 0 662.98 745.15 72.39 o 24 0 0 820.45 1095.83 102.69 o 1 1 0 11364.75 11764.23 249.01 o 3 1 0 1773.22 1790.58 37.59 o 5 1 0 10269.92 10376.46 165.03 o 7 1 0 2343.29 2020.75 35.71 o 9 1 0 13916.21 13724.35 209.75 o 11 1 0 7.83 7.50 11.08 o 13 1 0 1081.61 1057.40 33.69 o 15 1 0 2717.60 2717.70 57.78 o 17 1 0 132.25 114.41 20.77 o 19 1 0 9.65 1.31 30.21 o 21 1 0 100.42 98.71 47.12 o 23 1 0 48.66 104.53 50.42 o 0 2 0 18980.93 21272.79 580.88 o 2 2 0 9836.40 9751.64 208.39 o 4 2 0 35011.22 33845.02 604.33 o 6 2 0 10434.56 11258.93 205.30 o 8 2 0 19802.52 19072.11 304.01 o 10 2 0 6250.57 6356.29 96.21 o 12 2 0 8326.97 7755.46 123.82 o 14 2 0 1283.72 1251.89 41.86 o 16 2 0 7619.15 7630.63 151.35 o 18 2 0 55.22 51.21 27.18 o 20 2 0 461.58 447.36 37.31 o 22 2 0 162.99 193.51 40.35 o 1 3 0 10168.71 10764.26 231.21 o 3 3 0 116.25 141.63 19.07 o 5 3 0 1370.29 1276.25 36.79 o 7 3 0 2683.50 2717.40 52.01 o 9 3 0 239.18 253.85 22.74 o 11 3 0 12.85 4.71 16.48 o 13 3 0 73.90 82.06 19.85 o 15 3 0 2.89 -23.66 23.98 o 17 3 0 7.71 4.63 27.61 o 19 3 0 161.61 121.33 34.49 o 21 3 0 235.08 262.99 41.50 o 23 3 0 24.34 64.01 67.70 o 0 4 0 37144.59 40769.77 1114.21 o 2 4 0 1355.61 1546.53 37.33 o 4 4 0 1448.01 1238.52 32.87 o 6 4 0 2284.88 2132.03 56.97 o 8 4 0 10583.69 9874.05 219.01 o 10 4 0 143.29 156.95 21.32 o 12 4 0 10529.60 10543.10 216.15 o 14 4 0 59.81 115.40 25.66 o 16 4 0 1038.05 936.94 55.54 o 18 4 0 134.39 86.96 39.76 o 20 4 0 570.41 526.81 46.66 o 22 4 0 20.54 21.19 41.96 o 1 5 0 1515.40 1499.84 38.26 o 3 5 0 211.32 224.14 18.54 o 5 5 0 1309.87 1280.03 36.86 o 7 5 0 1045.86 1112.57 49.21 o 9 5 0 115.99 121.34 22.64 o 11 5 0 1347.59 1321.07 67.03 o 13 5 0 673.06 703.79 90.79 o 15 5 0 1145.89 1056.25 62.38 o 17 5 0 697.16 627.10 49.62 o 19 5 0 1.56 21.44 45.84 o 21 5 0 268.93 289.60 52.07 o 0 6 0 17976.69 19404.12 661.51 o 2 6 0 1870.34 1911.56 48.80 o 4 6 0 5157.63 5123.13 119.59 o 6 6 0 595.54 739.52 36.96 o 8 6 0 1695.09 1813.18 59.39 o 10 6 0 222.31 296.15 30.68 o 12 6 0 18.51 64.06 75.04 o 14 6 0 1190.04 1078.84 117.89 o 16 6 0 933.53 1064.11 67.72 o 18 6 0 76.61 67.33 48.82 o 20 6 0 252.31 271.63 58.41 o 1 7 0 2.43 -12.25 17.92 o 3 7 0 416.21 468.48 29.17 o 5 7 0 2957.89 2802.59 69.43 o 7 7 0 152.32 138.70 26.38 o 9 7 0 1257.93 1289.86 60.90 o 11 7 0 29.24 -16.81 33.15 o 13 7 0 66.58 86.78 38.54 o 15 7 0 491.87 497.03 82.10 o 17 7 0 4.01 82.16 48.78 o 19 7 0 16.30 48.24 55.52 o 0 8 0 818.89 891.26 56.95 o 2 8 0 394.45 397.78 29.61 o 4 8 0 529.55 652.26 35.33 o 6 8 0 1980.78 1923.92 66.14 o 8 8 0 753.37 839.97 46.27 o 10 8 0 22.57 14.07 37.17 o 12 8 0 158.99 258.31 45.36 o 14 8 0 6.18 -7.69 42.97 o 16 8 0 149.47 212.88 62.53 o 1 9 0 16.39 -5.38 22.86 o 3 9 0 111.24 117.26 33.96 o 5 9 0 536.11 563.93 44.01 o 7 9 0 123.22 163.57 36.61 o 9 9 0 19.58 103.52 88.26 o 11 9 0 2.60 2.10 41.96 o 13 9 0 17.42 -42.29 42.29 o 15 9 0 32.01 38.07 49.79 o 0 10 0 141.15 73.46 48.13 o 2 10 0 215.31 229.87 64.20 o 4 10 0 147.99 194.56 44.59 o 6 10 0 277.92 218.68 49.45 o 8 10 0 178.70 126.39 58.43 o 10 10 0 29.09 17.60 45.92 o 12 10 0 133.59 126.27 49.91 o 1 11 0 3.64 11.23 56.73 o 3 11 0 213.45 180.24 52.83 o 5 11 0 3.09 18.81 45.16 o 9 11 0 226.25 250.33 99.49 o -23 1 1 700.24 546.51 66.37 o -21 1 1 3.54 24.50 34.90 o -19 1 1 656.49 729.72 39.12 o -17 1 1 215.65 202.81 21.78 o -15 1 1 13794.31 13970.44 217.35 o -13 1 1 417.48 520.60 23.30 o -11 1 1 23844.02 24011.16 382.61 o -9 1 1 182.77 206.09 10.65 o -7 1 1 19385.50 19553.67 309.62 o -5 1 1 21.41 27.00 6.08 o -3 1 1 25001.20 26235.08 467.96 o -1 1 1 29190.94 31467.74 663.23 o 1 1 1 6936.59 7556.33 180.52 o 3 1 1 10320.10 10764.16 170.91 o 5 1 1 70433.59 69091.88 1085.88 o 7 1 1 308.49 314.91 13.17 o 9 1 1 16888.06 16071.32 244.88 o 11 1 1 4924.65 5083.71 92.17 o 13 1 1 9402.19 8978.38 143.26 o 15 1 1 1902.30 1834.19 46.25 o 17 1 1 566.69 659.51 32.30 o 19 1 1 1695.35 1743.09 58.51 o 21 1 1 347.86 386.34 50.47 o 23 1 1 614.61 708.26 73.75 o -24 2 1 209.14 142.67 43.82 o -22 2 1 146.98 123.01 38.95 o -20 2 1 20.44 -6.45 29.61 o -18 2 1 106.18 107.88 26.34 o -16 2 1 19.68 4.22 26.76 o -14 2 1 834.79 810.81 25.33 o -12 2 1 3065.27 3150.86 52.98 o -10 2 1 1.11 9.82 8.40 o -8 2 1 210.07 241.86 13.98 o -6 2 1 3079.58 2995.03 58.59 o -4 2 1 1196.11 1200.56 32.88 o -2 2 1 6.70 12.74 5.65 o 0 2 1 68303.60 72462.80 1525.81 o 2 2 1 30767.97 30577.22 835.65 o 4 2 1 9.75 54.40 14.24 o 6 2 1 4179.07 4915.58 87.69 o 8 2 1 1419.85 1581.14 31.30 o 10 2 1 34.35 58.66 11.69 o 12 2 1 171.25 210.78 18.84 o 14 2 1 2166.37 2041.68 52.16 o 16 2 1 275.59 230.05 29.17 o 18 2 1 63.99 -9.09 28.04 o 20 2 1 33.72 37.74 33.50 o 22 2 1 0.15 -24.73 46.04 o -23 3 1 646.34 761.89 58.63 o -21 3 1 382.92 366.08 41.32 o -19 3 1 65.42 84.01 31.76 o -17 3 1 45.55 21.92 26.84 o -15 3 1 807.05 933.67 38.42 o -13 3 1 1842.50 1746.44 42.53 o -11 3 1 10170.01 9889.16 172.64 o -9 3 1 4605.70 4315.61 84.70 o -7 3 1 36501.31 36442.98 574.87 o -5 3 1 3558.26 3459.26 72.80 o -3 3 1 24684.66 23499.67 455.40 o -1 3 1 10041.96 11552.53 225.89 o 1 3 1 42098.37 42737.53 824.22 o 3 3 1 3999.03 4429.44 100.42 o 5 3 1 13375.70 13833.90 272.26 o 7 3 1 1475.98 1229.88 29.40 o 9 3 1 729.73 759.46 24.39 o 11 3 1 12148.13 12163.44 227.75 o 13 3 1 4609.52 4771.81 101.40 o 15 3 1 8359.83 7962.46 158.42 o 17 3 1 1732.73 1970.72 65.81 o 19 3 1 360.26 311.78 38.89 o 21 3 1 644.24 708.09 50.38 o -22 4 1 71.55 56.51 42.42 o -20 4 1 1.84 51.57 37.21 o -18 4 1 412.03 356.96 38.27 o -16 4 1 1179.79 1125.65 78.71 o -14 4 1 88.48 95.78 24.85 o -12 4 1 1104.52 1149.38 47.50 o -10 4 1 90.76 143.80 17.01 o -8 4 1 981.63 1001.48 46.82 o -6 4 1 50.26 38.66 11.56 o -4 4 1 7.29 -1.53 9.69 o -2 4 1 73.18 93.31 10.48 o 0 4 1 4940.57 5328.41 118.81 o 2 4 1 671.31 672.77 42.34 o 4 4 1 2190.42 2278.63 58.57 o 6 4 1 4531.80 4609.91 108.75 o 8 4 1 52.61 69.03 17.34 o 10 4 1 617.13 572.79 27.83 o 12 4 1 263.95 263.22 24.95 o 14 4 1 21.86 43.22 29.20 o 16 4 1 60.46 21.40 30.15 o 18 4 1 12.67 58.95 38.31 o 20 4 1 683.56 662.42 51.75 o 22 4 1 0.53 23.02 43.73 o -21 5 1 27.07 77.56 39.96 o -19 5 1 483.09 431.54 42.17 o -17 5 1 47.39 78.67 30.62 o -15 5 1 2375.07 2438.87 93.15 o -13 5 1 107.56 87.11 32.97 o -11 5 1 4581.38 4492.81 127.85 o -9 5 1 1.89 -6.17 15.62 o -7 5 1 7126.27 7133.78 147.04 o -5 5 1 97.68 148.89 15.20 o -3 5 1 11272.20 11402.53 226.65 o -1 5 1 2662.03 2668.14 59.99 o 1 5 1 3993.78 3864.33 90.95 o 3 5 1 4052.88 3650.81 79.35 o 5 5 1 10994.25 11095.21 244.52 o 7 5 1 276.18 349.55 30.50 o 9 5 1 3112.18 3313.90 89.42 o 11 5 1 2742.26 2630.49 79.24 o 13 5 1 610.90 661.42 43.30 o 15 5 1 179.99 164.83 59.06 o 17 5 1 251.26 294.76 37.28 o 19 5 1 437.92 466.13 55.44 o 21 5 1 5.05 48.95 54.64 o -20 6 1 145.61 89.80 53.45 o -18 6 1 75.36 32.65 49.33 o -16 6 1 237.56 193.09 90.10 o -14 6 1 3.50 -29.83 34.97 o -12 6 1 1476.24 1386.68 98.20 o -10 6 1 42.16 94.93 24.95 o -8 6 1 48.51 58.86 17.95 o -6 6 1 1624.06 1552.48 44.70 o -4 6 1 2236.87 2336.54 57.31 o -2 6 1 2269.90 2369.84 57.05 o 0 6 1 302.67 348.76 23.03 o 2 6 1 151.16 222.08 18.50 o 4 6 1 2002.66 1998.74 52.16 o 6 6 1 2804.54 2679.08 74.62 o 8 6 1 45.95 68.78 24.01 o 10 6 1 85.97 59.13 27.48 o 12 6 1 1122.92 1179.63 54.68 o 14 6 1 195.93 183.54 41.68 o 16 6 1 363.82 329.01 50.50 o 18 6 1 41.56 48.70 61.84 o 20 6 1 24.67 3.76 57.20 o -19 7 1 153.98 112.26 82.92 o -17 7 1 19.61 12.04 53.73 o -15 7 1 961.28 875.49 61.55 o -13 7 1 984.32 888.59 73.19 o -11 7 1 1055.53 1088.05 90.79 o -9 7 1 22.01 23.16 24.36 o -7 7 1 286.43 341.78 27.51 o -5 7 1 474.77 590.31 42.22 o -3 7 1 38.76 31.74 17.28 o -1 7 1 1603.53 1500.99 44.41 o 1 7 1 1818.36 1886.98 56.33 o 3 7 1 4462.68 4182.79 102.69 o 5 7 1 2424.09 2555.98 73.68 o 7 7 1 9.35 20.44 33.47 o 9 7 1 2725.05 2800.35 84.17 o 11 7 1 24.40 0.54 30.20 o 13 7 1 1295.82 1275.18 75.26 o 15 7 1 75.53 76.48 45.47 o 17 7 1 28.51 38.48 51.84 o -18 8 1 3.94 13.12 50.33 o -16 8 1 245.64 174.98 52.56 o -14 8 1 431.33 380.33 52.15 o -12 8 1 576.20 595.25 52.45 o -10 8 1 1354.00 1441.41 92.88 o -8 8 1 950.53 1016.15 48.35 o -6 8 1 2904.08 2879.27 74.35 o -4 8 1 1062.31 1112.54 40.96 o -2 8 1 445.44 542.74 32.93 o 0 8 1 1596.78 1566.52 49.20 o 2 8 1 2584.76 2528.67 66.27 o 4 8 1 8.77 45.08 32.73 o 6 8 1 215.39 288.01 34.66 o 8 8 1 618.80 609.99 45.74 o 10 8 1 2.32 -31.14 31.14 o 12 8 1 327.20 358.80 49.88 o 14 8 1 666.88 600.92 71.68 o 16 8 1 5.43 -3.62 49.22 o -15 9 1 7.67 -37.14 66.62 o -13 9 1 253.02 302.06 60.23 o -11 9 1 113.87 143.80 57.77 o -9 9 1 631.63 746.81 60.00 o -7 9 1 2508.45 2575.94 90.26 o -5 9 1 352.13 411.16 42.79 o -3 9 1 1100.19 1292.40 53.21 o -1 9 1 273.33 300.82 30.87 o 1 9 1 30.27 78.08 26.79 o 3 9 1 429.38 449.76 40.15 o 5 9 1 43.45 29.11 37.26 o 7 9 1 46.94 56.41 40.97 o 9 9 1 278.84 241.34 41.03 o 11 9 1 469.39 510.05 56.65 o 13 9 1 41.74 11.17 46.11 o 15 9 1 212.01 127.73 83.36 o -12 10 1 402.90 558.53 146.83 o -10 10 1 32.82 -35.30 73.81 o -8 10 1 10.65 39.17 97.88 o -6 10 1 428.73 327.31 47.89 o -4 10 1 634.15 710.15 71.88 o -2 10 1 510.84 501.29 67.17 o 0 10 1 97.64 47.19 35.33 o 2 10 1 21.72 40.03 34.83 o 4 10 1 642.78 597.46 47.58 o 6 10 1 895.84 837.26 81.11 o 8 10 1 462.96 489.22 62.69 o 10 10 1 99.77 193.80 50.52 o 12 10 1 58.07 102.65 50.56 o -9 11 1 4.02 -75.42 75.42 o -7 11 1 33.54 11.23 81.84 o -5 11 1 17.97 48.41 51.75 o -3 11 1 1.00 51.72 46.00 o -1 11 1 1.68 47.36 57.29 o 1 11 1 59.67 150.90 46.97 o 3 11 1 43.88 109.44 67.62 o 5 11 1 1.66 71.93 57.34 o 7 11 1 66.29 109.23 58.23 o -24 0 2 48.60 192.96 89.45 o -22 0 2 286.30 283.35 45.41 o -20 0 2 354.98 401.44 43.00 o -18 0 2 1884.74 1741.48 76.90 o -16 0 2 2915.43 2941.44 80.74 o -14 0 2 6391.15 6404.59 148.40 o -12 0 2 16474.87 16078.42 347.87 o -10 0 2 30397.40 29198.24 621.11 o -8 0 2 3025.56 2648.79 62.95 o -6 0 2 13071.18 12149.59 290.99 o -4 0 2 4185.29 4387.26 106.48 o -2 0 2 29731.04 28289.31 595.92 o 0 0 2 3513.03 3609.18 78.06 o 2 0 2 68481.22 67078.46 1410.99 o 4 0 2 149276.55 152630.30 3209.51 o 6 0 2 40360.96 41780.04 883.82 o 8 0 2 25519.42 27002.31 575.22 o 10 0 2 1201.57 1155.50 40.31 o 12 0 2 22348.29 22473.12 484.45 o 14 0 2 1405.93 1377.19 60.02 o 16 0 2 3269.44 3335.30 103.74 o 18 0 2 1411.32 1462.79 74.03 o 20 0 2 340.30 295.43 60.82 o 22 0 2 11.51 105.26 63.42 o -25 1 2 54.92 48.43 65.76 o -23 1 2 1.81 20.70 37.99 o -21 1 2 0.56 50.35 34.44 o -19 1 2 795.39 790.88 37.14 o -17 1 2 39.41 13.90 18.57 o -15 1 2 134.09 112.77 16.33 o -13 1 2 3308.80 3247.72 57.77 o -11 1 2 1081.58 1038.01 24.40 o -9 1 2 189.91 205.17 10.35 o -7 1 2 9129.02 8808.12 151.02 o -5 1 2 6547.89 6341.82 108.59 o -3 1 2 6275.52 6221.37 113.05 o -1 1 2 4912.46 4860.68 88.19 o 1 1 2 5671.05 5537.00 88.77 o 3 1 2 15251.08 15610.11 247.40 o 5 1 2 20304.68 20090.65 319.25 o 7 1 2 8600.67 8599.37 149.69 o 9 1 2 762.28 731.10 22.35 o 11 1 2 1566.36 1514.95 34.60 o 13 1 2 93.28 121.20 17.50 o 15 1 2 1163.13 1128.04 37.59 o 17 1 2 326.10 332.41 31.74 o 19 1 2 59.32 32.50 38.54 o 21 1 2 126.19 168.79 62.77 o -24 2 2 78.30 49.00 40.69 o -22 2 2 534.83 573.45 44.72 o -20 2 2 1.32 -3.38 31.78 o -18 2 2 6032.91 6007.39 125.17 o -16 2 2 95.90 164.63 32.81 o -14 2 2 389.35 403.44 19.84 o -12 2 2 11847.73 12081.98 186.15 o -10 2 2 10757.00 10874.08 186.79 o -8 2 2 5475.29 5147.60 91.39 o -6 2 2 12026.60 12001.02 202.93 o -4 2 2 27808.83 27855.40 465.14 o -2 2 2 51998.90 56271.95 1082.99 o 0 2 2 57022.55 57693.36 1360.55 o 2 2 2 51103.28 52486.72 1108.30 o 4 2 2 8309.70 8455.28 136.63 o 6 2 2 21499.37 21717.39 327.17 o 8 2 2 12561.88 12438.37 191.18 o 10 2 2 4456.75 4083.82 74.47 o 12 2 2 4789.00 4811.33 103.93 o 14 2 2 425.92 461.47 28.27 o 16 2 2 1569.81 1535.53 64.05 o 18 2 2 100.23 76.59 31.00 o 20 2 2 2225.48 2304.28 87.41 o 22 2 2 37.78 68.64 49.96 o -23 3 2 85.57 75.52 44.03 o -21 3 2 0.34 -4.11 38.47 o -19 3 2 27.44 38.24 29.52 o -17 3 2 161.46 150.85 27.83 o -15 3 2 468.76 447.47 25.64 o -13 3 2 13.40 4.28 13.81 o -11 3 2 6022.89 6099.53 117.31 o -9 3 2 855.27 965.68 34.27 o -7 3 2 1151.92 1207.63 31.42 o -5 3 2 35.57 18.28 11.27 o -3 3 2 531.09 589.49 19.10 o -1 3 2 1231.66 1244.78 29.67 o 1 3 2 8.21 3.91 11.53 o 3 3 2 33.32 43.01 11.98 o 5 3 2 5419.60 5749.82 118.98 o 7 3 2 251.89 338.61 15.17 o 9 3 2 459.89 443.41 20.64 o 11 3 2 299.80 339.73 26.01 o 13 3 2 2.72 2.89 36.67 o 15 3 2 40.03 14.67 25.59 o 17 3 2 150.44 105.66 32.06 o 19 3 2 65.08 100.40 36.69 o 21 3 2 8.33 15.44 41.21 o -24 4 2 79.39 386.72 198.98 o -22 4 2 865.79 879.10 65.45 o -20 4 2 3.57 -19.61 35.14 o -18 4 2 1187.29 1233.72 56.03 o -16 4 2 49.36 58.97 44.33 o -14 4 2 4751.18 4626.30 105.43 o -12 4 2 64.25 60.31 15.06 o -10 4 2 2114.55 1962.16 42.78 o -8 4 2 3903.46 4039.25 80.04 o -6 4 2 3937.75 3673.05 78.89 o -4 4 2 11338.27 11353.15 224.25 o -2 4 2 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