#------------------------------------------------------------------------------ #$Date: 2019-12-27 22:21:20 +0200 (Fri, 27 Dec 2019) $ #$Revision: 246248 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/20/2312019.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_2312019 _cell_angle_alpha 90.000 _cell_angle_beta 100.361 _cell_angle_gamma 90.000 _cell_length_a 31.0480 _cell_length_b 16.9231 _cell_length_c 10.3453 _exptl_crystal_F_000 2328.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file hb7704IIsup3.hkl _cod_data_source_block II _shelx_title ' cd0142a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 507.81 _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 6 0 0 32260.40 32712.89 348.07 o 8 0 0 83.86 152.20 50.07 o 10 0 0 6752.81 6629.88 194.38 o 12 0 0 185.74 269.37 43.41 o 14 0 0 5121.28 5425.61 222.99 o 16 0 0 5611.31 5507.01 195.37 o 18 0 0 16535.07 16222.07 366.81 o 20 0 0 18777.18 18619.75 414.66 o 22 0 0 81364.91 87094.17 1230.41 o 24 0 0 6981.41 6503.33 305.88 o 26 0 0 21745.00 21618.82 560.44 o 28 0 0 20735.25 21077.37 585.85 o 30 0 0 61.64 71.54 68.08 o 32 0 0 5702.03 5286.98 384.57 o 34 0 0 42.01 43.17 54.76 o 36 0 0 34.44 157.13 55.01 o 38 0 0 13.44 -109.15 72.77 o 3 1 0 23248.15 23220.97 353.98 o 5 1 0 1481.37 1408.69 30.98 o 7 1 0 3406.77 4009.02 106.23 o 9 1 0 577.06 667.16 72.93 o 11 1 0 4206.07 4156.21 163.97 o 13 1 0 11319.17 12908.01 290.58 o 15 1 0 475.51 669.94 76.39 o 17 1 0 1454.73 1800.93 151.52 o 19 1 0 545.53 557.68 75.20 o 21 1 0 0.21 156.38 68.70 o 23 1 0 493.01 444.49 73.05 o 25 1 0 11574.51 12011.75 391.30 o 27 1 0 3393.67 3612.68 243.17 o 29 1 0 4415.18 4406.51 347.96 o 31 1 0 2814.85 2780.26 275.98 o 33 1 0 14.80 77.27 46.37 o 35 1 0 53.18 17.61 70.67 o 37 1 0 10.47 90.57 38.60 o 39 1 0 8.34 231.66 101.63 o 2 2 0 3915.52 3880.58 72.33 o 4 2 0 139590.34 144904.03 16653.20 o 6 2 0 7030.63 7063.96 112.66 o 8 2 0 14669.81 14225.96 215.36 o 10 2 0 6279.07 6782.23 147.87 o 12 2 0 13409.45 14424.39 203.53 o 14 2 0 40943.25 41651.12 1030.48 o 16 2 0 12226.95 12277.25 210.50 o 18 2 0 16127.05 15768.43 400.35 o 20 2 0 8460.49 8086.02 204.37 o 22 2 0 28645.90 28739.77 458.52 o 24 2 0 863.88 979.35 92.74 o 26 2 0 4706.24 5454.45 342.21 o 28 2 0 1310.38 1270.77 120.13 o 30 2 0 378.80 444.28 57.35 o 32 2 0 2053.84 2053.67 249.57 o 34 2 0 22.85 101.70 68.45 o 36 2 0 353.72 470.52 77.53 o 38 2 0 4079.55 4051.00 180.25 o 1 3 0 8928.15 8928.50 69.13 o 3 3 0 4275.48 4022.29 55.50 o 5 3 0 6910.56 7575.36 98.25 o 7 3 0 3516.49 3441.03 77.05 o 9 3 0 3041.90 3102.87 93.75 o 11 3 0 5062.89 5243.41 119.74 o 13 3 0 5240.33 5573.82 160.34 o 15 3 0 12756.98 13940.79 202.98 o 17 3 0 1690.00 1912.44 140.09 o 19 3 0 405.15 487.23 59.85 o 21 3 0 3779.15 3850.10 294.03 o 23 3 0 2018.50 2465.72 187.02 o 25 3 0 5057.07 6014.54 378.47 o 27 3 0 7201.72 6628.60 626.18 o 29 3 0 1067.04 1420.01 145.53 o 31 3 0 4671.72 4966.48 326.87 o 33 3 0 22.75 55.50 92.50 o 35 3 0 2119.81 2107.28 159.80 o 37 3 0 1.91 59.05 51.68 o 39 3 0 1202.25 1235.52 123.37 o 2 4 0 60732.53 60925.43 306.91 o 4 4 0 46734.71 46136.77 819.95 o 6 4 0 1277.42 1217.76 57.06 o 8 4 0 19790.56 20547.79 320.92 o 10 4 0 19223.68 19234.24 300.82 o 12 4 0 21254.63 22863.92 412.44 o 14 4 0 31664.48 32304.08 386.50 o 16 4 0 196.96 214.95 37.24 o 18 4 0 10591.02 9696.74 339.67 o 20 4 0 16636.63 17273.38 303.58 o 22 4 0 11553.73 11244.19 419.22 o 24 4 0 18518.28 18478.28 478.95 o 26 4 0 552.83 660.20 83.77 o 28 4 0 452.14 751.05 81.09 o 30 4 0 1105.34 1339.10 124.69 o 32 4 0 4638.91 4683.44 279.19 o 34 4 0 3572.53 3413.25 283.74 o 36 4 0 6146.33 5608.01 500.96 o 38 4 0 2509.46 2392.36 251.07 o 1 5 0 6569.86 6414.21 107.76 o 3 5 0 6166.13 6391.25 70.71 o 5 5 0 23559.16 23039.69 165.08 o 7 5 0 34797.00 37903.33 288.85 o 9 5 0 71608.91 75078.22 490.10 o 11 5 0 1000.79 1333.69 126.54 o 13 5 0 1365.77 1427.63 104.26 o 15 5 0 9247.72 9524.96 293.54 o 17 5 0 4864.55 4958.26 370.46 o 19 5 0 1614.42 1602.13 128.68 o 21 5 0 74.50 155.86 62.50 o 23 5 0 6752.04 6506.00 775.18 o 25 5 0 470.47 612.84 77.44 o 27 5 0 255.30 225.95 51.98 o 29 5 0 647.35 716.42 144.55 o 31 5 0 5154.03 5231.34 415.21 o 33 5 0 199.21 242.59 115.20 o 35 5 0 2930.43 3185.36 247.14 o 37 5 0 1109.91 877.06 122.75 o 0 6 0 8724.77 7479.90 223.26 o 2 6 0 1699.67 1700.04 48.23 o 4 6 0 52018.86 51309.93 260.33 o 6 6 0 2361.67 2620.56 107.69 o 10 6 0 4678.35 4233.67 132.96 o 12 6 0 1488.77 1742.08 107.47 o 14 6 0 75836.02 79972.45 740.37 o 16 6 0 31828.45 33940.64 399.72 o 18 6 0 38685.57 39930.31 452.47 o 20 6 0 5589.25 5359.41 554.52 o 22 6 0 1298.29 1444.52 110.75 o 24 6 0 10613.95 10287.32 384.57 o 26 6 0 228.01 162.10 106.56 o 28 6 0 597.97 628.35 72.77 o 30 6 0 130.95 98.57 64.75 o 32 6 0 4885.18 5017.60 252.84 o 34 6 0 183.48 177.42 43.19 o 36 6 0 11562.32 11507.74 540.59 o 38 6 0 941.01 870.24 117.17 o 1 7 0 39.49 47.82 13.18 o 3 7 0 31121.80 30164.05 368.01 o 5 7 0 5539.76 5090.49 121.41 o 7 7 0 334.33 474.22 32.02 o 9 7 0 405.65 311.43 29.01 o 11 7 0 32592.43 33341.53 396.65 o 13 7 0 277.65 327.58 42.08 o 15 7 0 4626.26 4839.50 190.56 o 17 7 0 24708.12 25722.72 426.22 o 19 7 0 39.14 88.45 29.99 o 21 7 0 3397.67 3860.76 257.82 o 23 7 0 5574.88 5501.38 456.84 o 25 7 0 1002.96 1190.47 87.66 o 27 7 0 1.63 123.88 45.63 o 29 7 0 2009.25 1878.73 178.95 o 31 7 0 4589.28 4545.41 514.19 o 33 7 0 1729.21 1815.88 312.91 o 35 7 0 2111.61 1817.91 207.82 o 37 7 0 6318.08 6332.52 236.85 o 0 8 0 109898.06 115382.62 698.87 o 2 8 0 2669.11 2773.37 83.45 o 4 8 0 35319.52 35314.31 273.02 o 6 8 0 15560.84 15368.28 168.87 o 8 8 0 6602.22 6273.46 104.74 o 10 8 0 15054.48 14756.00 203.15 o 12 8 0 8851.90 8939.67 140.47 o 14 8 0 22344.46 23106.69 348.65 o 16 8 0 11227.57 11462.11 284.81 o 18 8 0 16762.22 17415.42 751.49 o 20 8 0 31636.89 32248.86 547.03 o 22 8 0 9517.64 9042.78 278.38 o 24 8 0 5206.01 5205.43 431.19 o 26 8 0 55.23 52.32 72.03 o 28 8 0 1050.68 1093.15 124.32 o 30 8 0 461.74 340.21 61.18 o 32 8 0 4699.02 4950.36 433.28 o 34 8 0 126.36 189.23 55.80 o 36 8 0 5022.75 5633.58 231.87 o 1 9 0 9934.11 10257.00 117.60 o 3 9 0 5654.03 6148.25 119.43 o 5 9 0 471.62 500.89 37.91 o 7 9 0 237.18 343.83 44.41 o 9 9 0 674.09 677.65 74.70 o 11 9 0 2786.05 2378.09 198.87 o 13 9 0 5750.10 5982.09 257.98 o 15 9 0 15476.69 15132.35 622.85 o 17 9 0 163.83 257.54 54.41 o 19 9 0 2957.72 3444.80 190.83 o 21 9 0 734.50 557.98 184.02 o 23 9 0 9.23 25.78 73.63 o 25 9 0 1219.53 1256.14 113.83 o 27 9 0 316.79 321.24 68.45 o 29 9 0 5.72 51.46 58.46 o 31 9 0 20.74 47.24 27.38 o 33 9 0 533.16 418.93 100.64 o 35 9 0 96.47 171.26 55.53 o 0 10 0 18740.69 18529.93 281.64 o 2 10 0 21.68 56.67 12.76 o 4 10 0 58668.52 62256.91 545.99 o 6 10 0 140.42 265.86 31.15 o 8 10 0 26411.34 27880.96 332.90 o 10 10 0 4205.89 4279.66 169.33 o 12 10 0 198.11 267.32 54.75 o 14 10 0 32279.08 33964.73 446.66 o 16 10 0 4848.42 5541.21 205.38 o 18 10 0 32134.17 32965.84 527.22 o 20 10 0 6.19 81.09 38.83 o 22 10 0 6393.09 7260.18 162.86 o 24 10 0 116.22 151.39 50.68 o 26 10 0 84.53 179.03 106.32 o 28 10 0 216.96 203.84 155.16 o 30 10 0 118.75 104.51 48.87 o 32 10 0 488.14 536.95 71.67 o 34 10 0 452.99 374.87 86.34 o 1 11 0 794.07 800.84 54.62 o 3 11 0 614.85 665.78 40.88 o 5 11 0 4543.53 3881.26 128.50 o 7 11 0 1930.15 1951.33 94.10 o 9 11 0 8495.19 7660.05 203.31 o 11 11 0 12267.71 12901.46 312.85 o 13 11 0 2178.81 2341.56 150.51 o 15 11 0 3725.76 3973.25 205.23 o 17 11 0 116.61 201.05 43.26 o 19 11 0 8219.33 8030.97 226.10 o 21 11 0 640.48 725.04 92.17 o 23 11 0 957.59 1051.58 114.33 o 25 11 0 360.56 333.53 73.54 o 27 11 0 254.19 210.86 52.69 o 29 11 0 760.93 706.08 91.81 o 31 11 0 3018.79 3335.91 288.11 o 33 11 0 1995.52 1989.84 225.39 o 0 12 0 22964.42 22820.03 512.15 o 2 12 0 7292.94 7193.20 112.56 o 4 12 0 10075.68 9814.28 147.54 o 6 12 0 14657.45 14757.51 290.43 o 8 12 0 27627.58 28619.01 579.54 o 10 12 0 143.48 141.70 27.66 o 12 12 0 8900.98 9466.98 254.81 o 14 12 0 20132.25 20346.17 329.71 o 16 12 0 356.77 470.35 48.07 o 18 12 0 24318.37 25482.62 383.30 o 20 12 0 2290.52 2617.89 132.17 o 22 12 0 51.67 133.57 38.70 o 24 12 0 340.41 273.22 38.26 o 26 12 0 484.68 463.11 58.61 o 28 12 0 3528.26 3097.07 174.55 o 30 12 0 997.10 856.96 83.09 o 32 12 0 566.31 684.03 149.73 o 1 13 0 3712.22 3718.58 86.31 o 3 13 0 105.92 38.35 15.31 o 5 13 0 1242.57 1256.37 64.06 o 7 13 0 94.10 70.18 28.87 o 9 13 0 465.52 420.70 52.75 o 11 13 0 362.90 329.39 45.20 o 13 13 0 916.60 922.48 87.29 o 15 13 0 1383.94 1402.91 79.15 o 17 13 0 382.62 336.30 47.58 o 19 13 0 814.02 925.16 104.28 o 21 13 0 1285.65 1086.80 91.19 o 23 13 0 3177.74 3140.21 133.09 o 25 13 0 189.34 232.61 68.78 o 27 13 0 3700.73 3623.66 172.17 o 29 13 0 312.43 284.79 64.74 o 31 13 0 584.44 490.71 79.75 o 0 14 0 13830.58 13959.84 337.15 o 2 14 0 7831.28 7768.39 211.93 o 4 14 0 53442.51 59475.26 818.18 o 6 14 0 13031.59 13440.83 290.44 o 8 14 0 30193.71 31341.07 497.49 o 10 14 0 95.48 60.34 41.24 o 12 14 0 2918.56 2703.12 234.36 o 14 14 0 17303.84 18197.53 724.89 o 16 14 0 118.93 152.88 33.37 o 18 14 0 12363.97 12983.98 370.08 o 20 14 0 1514.48 1724.72 109.31 o 22 14 0 3940.97 4290.97 143.54 o 24 14 0 120.42 176.30 38.94 o 26 14 0 696.08 727.56 73.46 o 28 14 0 2052.86 1762.66 214.03 o 30 14 0 5468.39 5693.17 295.57 o 1 15 0 1121.32 1064.04 43.85 o 3 15 0 2920.59 2928.34 196.99 o 5 15 0 2645.77 2456.04 55.52 o 7 15 0 263.47 245.93 62.79 o 9 15 0 51.87 32.62 16.59 o 11 15 0 3541.19 3692.12 134.22 o 13 15 0 54.49 115.53 32.13 o 15 15 0 207.23 158.04 25.71 o 17 15 0 4117.05 4267.74 194.95 o 19 15 0 399.25 405.86 54.75 o 21 15 0 2470.11 2453.56 115.44 o 23 15 0 67.25 92.27 27.17 o 25 15 0 138.77 167.04 47.86 o 27 15 0 564.16 562.30 118.23 o 29 15 0 3237.88 3204.82 141.40 o 0 16 0 13187.13 13472.71 253.72 o 2 16 0 358.26 328.93 25.91 o 4 16 0 2607.61 2471.26 162.33 o 6 16 0 667.39 664.98 58.36 o 8 16 0 1963.22 1964.17 106.53 o 10 16 0 122.60 73.19 37.43 o 12 16 0 373.91 393.51 50.34 o 14 16 0 1146.95 1034.49 74.13 o 16 16 0 11.16 56.80 23.07 o 18 16 0 6973.04 6807.07 379.28 o 20 16 0 572.49 521.22 73.55 o 22 16 0 5704.13 5625.87 196.34 o 24 16 0 19.39 32.65 29.50 o 26 16 0 2864.09 2863.11 320.92 o 1 17 0 4144.87 4260.82 77.22 o 3 17 0 11860.60 12739.85 227.21 o 5 17 0 824.04 702.49 64.76 o 7 17 0 690.45 595.41 56.60 o 9 17 0 3.53 43.53 15.15 o 11 17 0 352.28 365.05 45.66 o 13 17 0 38.54 91.87 56.90 o 15 17 0 12.93 15.50 52.67 o 17 17 0 31.72 64.65 61.10 o 19 17 0 407.12 417.25 57.28 o 21 17 0 2728.60 2627.71 206.08 o 23 17 0 2791.97 2821.53 300.94 o 25 17 0 4445.45 4392.38 337.04 o 0 18 0 18428.19 20149.56 583.48 o 2 18 0 826.98 760.55 60.18 o 4 18 0 9548.69 9518.96 179.51 o 6 18 0 390.47 521.97 72.97 o 8 18 0 25.21 42.13 30.13 o 10 18 0 16.57 93.16 41.32 o 12 18 0 12.80 20.15 38.04 o 14 18 0 126.54 161.65 49.44 o 16 18 0 5441.61 5743.80 248.47 o 18 18 0 2020.47 2026.51 175.31 o 20 18 0 2799.74 2820.87 290.58 o 22 18 0 2423.29 2152.77 256.76 o 1 19 0 5124.11 5107.59 242.17 o 3 19 0 4068.07 3975.88 197.44 o 5 19 0 9.49 38.96 16.31 o 7 19 0 591.06 618.74 81.13 o 9 19 0 2443.89 2285.08 192.37 o 11 19 0 3103.06 3233.30 262.43 o 13 19 0 1111.28 1097.19 222.62 o 15 19 0 1722.94 1772.54 168.21 o 17 19 0 1652.42 1836.90 199.77 o 19 19 0 2785.62 2608.73 191.48 o 0 20 0 2607.24 1992.14 349.54 o 2 20 0 7.18 87.90 24.07 o 4 20 0 676.60 554.04 83.71 o 6 20 0 837.07 868.31 107.06 o 8 20 0 998.93 946.27 205.73 o 10 20 0 2350.95 2119.55 171.32 o 12 20 0 3946.96 4483.00 566.61 o 14 20 0 5725.24 5802.50 324.38 o 16 20 0 59.49 84.70 40.10 o 3 21 0 2744.61 2593.75 372.73 o 5 21 0 600.56 571.49 73.73 o 7 21 0 1021.20 1027.85 193.02 o 9 21 0 1084.41 945.65 123.35 o 11 21 0 389.00 394.69 72.99 o -39 1 1 308.18 226.83 88.68 o -37 1 1 1089.56 934.61 94.25 o -35 1 1 10207.19 10007.74 419.50 o -33 1 1 4486.31 4659.69 378.86 o -31 1 1 21217.14 21787.88 511.22 o -29 1 1 11401.02 11497.52 347.74 o -27 1 1 5927.47 6767.29 607.42 o -25 1 1 2422.03 2906.07 248.73 o -23 1 1 40.97 142.25 76.22 o -21 1 1 1428.06 1698.62 118.08 o -19 1 1 7615.76 7063.05 169.22 o -17 1 1 6683.27 6747.21 155.41 o -15 1 1 22.66 109.19 41.34 o -13 1 1 17413.54 17731.46 254.70 o -11 1 1 3682.05 3697.79 112.35 o -9 1 1 56591.77 59399.26 510.37 o -7 1 1 23062.85 24045.88 334.12 o -5 1 1 18298.69 18935.54 152.90 o -3 1 1 43144.39 45543.91 226.48 o -1 1 1 413.94 451.03 124.45 o 3 1 1 2633.11 2548.51 36.82 o 7 1 1 6.39 43.74 28.01 o 9 1 1 1671.99 1827.21 150.96 o 11 1 1 4769.27 5249.68 154.82 o 13 1 1 5290.70 5395.44 150.17 o 15 1 1 24807.04 24095.91 304.73 o 17 1 1 15334.37 15302.99 269.28 o 19 1 1 105696.43 107648.60 10200.11 o 21 1 1 13668.03 13398.62 266.86 o 23 1 1 83632.59 84148.72 2022.61 o 25 1 1 2044.44 2367.89 177.43 o 27 1 1 18053.78 16438.19 612.98 o 29 1 1 480.75 604.30 137.64 o 31 1 1 953.99 823.99 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