#------------------------------------------------------------------------------ #$Date: 2020-07-24 07:44:18 +0300 (Fri, 24 Jul 2020) $ #$Revision: 254538 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/22/2022205.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_2022205 _cell_angle_alpha 90.000 _cell_angle_beta 110.315 _cell_angle_gamma 90.000 _cell_length_a 25.4485 _cell_length_b 8.9445 _cell_length_c 19.0694 _exptl_crystal_F_000 1776.00 _reflns_d_resolution_high 0.6979 _cod_data_source_file fm3064VIsup7.hkl _cod_data_source_block VI _shelx_title ' EXP_61 OLEX2: imported from CIF' _shelx_refln_list_code 4 _shelx_f_calc_maximum 478.23 _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 12923.35 12555.15 48.86 o 6 0 0 57246.96 56054.38 241.93 o 8 0 0 2289.26 2517.51 35.61 o 10 0 0 1154.28 1295.07 28.68 o 12 0 0 696.83 903.28 59.72 o 14 0 0 792.14 881.52 19.98 o 16 0 0 2849.43 2686.48 38.39 o 18 0 0 6513.75 6962.36 114.41 o 20 0 0 44.42 33.66 10.75 o 22 0 0 6774.51 7075.58 199.80 o 24 0 0 777.83 731.88 69.50 o 26 0 0 367.71 388.74 54.29 o 28 0 0 2128.91 2145.70 130.31 o 30 0 0 93.52 134.65 36.92 o 1 1 0 18313.44 8559.95 6906.19 o 3 1 0 4665.32 4448.06 23.96 o 5 1 0 2307.52 2295.07 26.06 o 7 1 0 10375.23 10396.22 88.54 o 9 1 0 1895.37 2129.06 30.94 o 11 1 0 3067.54 3304.35 42.18 o 13 1 0 1565.46 1728.02 40.87 o 15 1 0 1476.48 1409.29 41.42 o 17 1 0 1026.04 1052.28 37.48 o 19 1 0 1356.41 1316.60 44.14 o 21 1 0 435.67 437.15 27.15 o 23 1 0 3944.95 4084.20 86.16 o 25 1 0 372.16 388.14 29.01 o 27 1 0 39.85 26.60 12.08 o 29 1 0 1068.05 1135.91 54.59 o 31 1 0 159.81 133.29 20.35 o 0 2 0 157496.78 135978.00 371.37 o 2 2 0 1534.52 1612.22 25.89 o 4 2 0 7137.70 7496.18 48.79 o 6 2 0 131.59 160.16 6.88 o 8 2 0 104.67 142.59 9.18 o 10 2 0 10384.73 10325.10 93.33 o 12 2 0 11727.71 11704.25 122.12 o 14 2 0 1168.84 1243.08 31.99 o 16 2 0 7341.08 7300.83 83.02 o 18 2 0 1504.78 1374.88 38.24 o 20 2 0 83.94 71.44 9.44 o 22 2 0 526.17 555.24 27.61 o 24 2 0 124.73 160.64 16.29 o 26 2 0 101.94 113.49 14.73 o 28 2 0 174.47 178.31 18.73 o 30 2 0 437.25 454.05 45.52 o 32 2 0 177.31 149.85 36.92 o 1 3 0 3389.21 3100.01 48.21 o 3 3 0 4251.75 3925.49 141.16 o 5 3 0 12.37 19.00 5.43 o 7 3 0 275.85 327.52 27.03 o 9 3 0 477.69 533.23 19.45 o 11 3 0 1207.04 1290.20 29.94 o 13 3 0 16711.25 16336.70 107.06 o 15 3 0 29.38 20.89 6.74 o 17 3 0 921.68 920.67 31.46 o 19 3 0 910.29 937.72 33.64 o 21 3 0 22.25 13.59 7.87 o 23 3 0 701.18 721.64 33.08 o 25 3 0 54.27 65.05 11.57 o 27 3 0 359.55 358.81 26.29 o 29 3 0 247.21 325.98 26.43 o 31 3 0 380.74 401.30 34.67 o 0 4 0 13.61 36.92 10.86 o 2 4 0 1496.37 1412.91 38.96 o 4 4 0 9830.30 10648.99 97.91 o 6 4 0 6394.23 7216.75 145.51 o 8 4 0 3272.54 3500.63 54.83 o 10 4 0 368.76 432.05 23.52 o 12 4 0 2.86 19.43 8.29 o 14 4 0 2208.36 1947.67 33.41 o 16 4 0 14.56 25.78 9.14 o 18 4 0 818.75 764.77 33.23 o 20 4 0 1156.96 1146.61 38.98 o 22 4 0 821.20 836.66 35.67 o 24 4 0 319.53 358.15 28.62 o 26 4 0 1655.91 1695.95 62.62 o 28 4 0 1.48 -2.28 10.50 o 30 4 0 1.70 4.70 19.37 o 32 4 0 153.35 127.59 66.24 o 1 5 0 1294.88 1329.97 41.38 o 3 5 0 1090.80 1086.79 38.02 o 5 5 0 694.82 786.60 31.81 o 7 5 0 409.39 416.98 39.09 o 9 5 0 27.61 41.99 10.86 o 11 5 0 7.06 16.55 7.02 o 13 5 0 11663.13 10901.21 138.92 o 15 5 0 1.22 28.97 10.12 o 17 5 0 1679.20 1598.81 49.94 o 19 5 0 1.20 -5.79 15.02 o 21 5 0 414.64 416.20 29.13 o 23 5 0 1157.45 1165.52 49.87 o 25 5 0 235.97 234.25 24.15 o 27 5 0 442.06 436.52 32.72 o 29 5 0 334.84 394.59 32.95 o 31 5 0 0.11 17.37 21.72 o 0 6 0 338.46 412.63 36.92 o 2 6 0 784.71 826.84 36.76 o 4 6 0 1202.18 1554.57 49.47 o 6 6 0 2777.91 2803.22 145.51 o 8 6 0 23.50 27.91 8.11 o 10 6 0 86.77 95.01 16.07 o 12 6 0 1067.45 1166.47 48.00 o 14 6 0 919.63 844.23 61.90 o 16 6 0 1516.65 1479.59 61.28 o 18 6 0 3450.67 3467.15 120.56 o 20 6 0 1258.41 1226.12 49.49 o 22 6 0 1242.36 1189.29 50.41 o 24 6 0 469.78 492.69 34.26 o 26 6 0 1140.24 1090.59 52.72 o 28 6 0 4.34 7.86 12.78 o 1 7 0 10456.29 10448.03 142.79 o 3 7 0 6072.41 5656.92 104.78 o 5 7 0 46.36 40.31 12.00 o 7 7 0 2160.96 2101.13 63.14 o 9 7 0 90.89 88.04 11.15 o 11 7 0 76.20 67.76 9.80 o 13 7 0 2051.16 1987.41 68.35 o 15 7 0 1500.04 1449.90 60.49 o 17 7 0 20.51 -1.55 9.49 o 19 7 0 255.85 269.09 29.21 o 21 7 0 586.12 561.78 43.82 o 23 7 0 1569.65 1561.50 62.25 o 25 7 0 612.62 654.25 42.82 o 27 7 0 21.84 28.23 21.72 o 0 8 0 17156.15 17161.22 277.98 o 2 8 0 1184.11 1338.69 67.32 o 4 8 0 9005.58 8723.00 140.38 o 6 8 0 1041.79 1145.85 60.81 o 8 8 0 1139.50 1014.01 35.10 o 10 8 0 26.75 34.92 9.21 o 12 8 0 1084.78 1139.20 51.42 o 14 8 0 119.80 107.60 16.76 o 16 8 0 109.32 112.81 19.26 o 18 8 0 2035.15 1848.16 123.79 o 20 8 0 601.31 714.51 78.18 o 22 8 0 962.06 1048.96 97.73 o 1 9 0 232.64 213.65 32.58 o 3 9 0 96.81 63.09 20.63 o 5 9 0 1977.55 1913.62 70.19 o 7 9 0 2208.50 2265.84 77.10 o 9 9 0 663.47 653.70 67.32 o 11 9 0 69.23 54.29 26.06 o 13 9 0 1198.17 1168.40 93.39 o 15 9 0 271.90 293.19 52.12 o 17 9 0 190.26 134.65 36.92 o 19 9 0 1629.32 1524.57 117.27 o 21 9 0 3.60 -8.69 23.89 o 0 10 0 397.30 347.48 45.61 o 2 10 0 1801.74 1637.12 69.76 o 4 10 0 1.79 -13.82 13.82 o 6 10 0 634.54 629.81 65.15 o 8 10 0 1524.65 1435.53 104.24 o 10 10 0 1533.78 1498.51 108.59 o 12 10 0 2390.01 2462.77 143.34 o 14 10 0 39.36 43.44 23.89 o 16 10 0 1414.46 1522.40 119.45 o 1 11 0 655.16 696.26 48.36 o 3 11 0 2426.96 2317.26 128.13 o 5 11 0 447.05 432.18 58.64 o 7 11 0 270.63 251.92 45.61 o 9 11 0 348.80 390.92 58.64 o 11 11 0 206.18 247.58 49.95 o 13 11 0 354.58 317.08 54.29 o 2 12 0 118.39 175.91 41.26 o 4 12 0 132.13 99.90 30.40 o 6 12 0 21.58 21.72 15.20 o 8 12 0 21.76 41.26 28.23 o -33 1 1 694.83 753.60 80.35 o -31 1 1 30.62 24.91 17.64 o -29 1 1 219.62 184.52 22.50 o -27 1 1 205.00 199.80 28.38 o -25 1 1 290.69 255.91 30.60 o -23 1 1 207.21 170.25 19.11 o -21 1 1 843.36 824.97 25.86 o -19 1 1 1442.62 1391.41 32.95 o -17 1 1 4701.27 4859.21 88.79 o -15 1 1 3797.28 4068.06 87.96 o -13 1 1 7243.87 8710.42 137.58 o -11 1 1 521.57 722.56 22.07 o -9 1 1 7259.67 7347.69 57.20 o -7 1 1 32330.30 32721.74 289.51 o -5 1 1 32491.97 32832.18 189.20 o -3 1 1 5290.43 5399.13 28.51 o -1 1 1 195.64 133.02 114.02 o 1 1 1 6009.84 4997.35 717.77 o 3 1 1 12441.03 11616.02 83.81 o 5 1 1 21424.67 21499.22 113.89 o 7 1 1 960.97 1010.86 15.43 o 9 1 1 321.11 280.80 10.98 o 11 1 1 6955.29 7187.36 83.68 o 13 1 1 3.54 -1.71 5.35 o 15 1 1 44.84 47.32 8.29 o 17 1 1 2.73 7.90 11.08 o 19 1 1 56.39 39.00 9.42 o 21 1 1 535.63 503.21 30.04 o 23 1 1 1003.03 914.54 41.63 o 25 1 1 20.54 10.28 8.81 o 27 1 1 541.88 582.71 38.35 o 29 1 1 690.80 708.71 43.77 o 31 1 1 39.12 9.66 12.78 o -32 2 1 175.89 150.94 27.64 o -30 2 1 176.67 217.59 25.41 o -28 2 1 442.83 384.25 31.30 o -26 2 1 158.26 181.11 17.70 o -24 2 1 1196.98 1195.28 42.53 o -22 2 1 1314.41 1376.82 42.51 o -20 2 1 889.38 813.15 31.15 o -18 2 1 281.37 282.59 17.32 o -16 2 1 2486.65 2460.53 55.48 o -14 2 1 1598.81 1515.83 45.12 o -12 2 1 5.96 5.19 4.20 o -10 2 1 1147.62 1076.77 19.94 o -8 2 1 10441.08 10381.43 119.87 o -6 2 1 4243.70 4260.84 38.21 o -4 2 1 3629.51 3451.13 30.08 o -2 2 1 44225.17 44080.84 117.32 o 0 2 1 17668.34 18189.39 130.31 o 2 2 1 106.55 148.05 15.78 o 4 2 1 53023.94 52490.35 455.35 o 6 2 1 4036.91 4294.48 42.27 o 8 2 1 3740.14 3579.52 49.22 o 10 2 1 304.32 331.42 11.54 o 12 2 1 175.29 113.05 7.51 o 14 2 1 3519.85 3479.10 44.00 o 16 2 1 7086.65 7180.05 110.34 o 18 2 1 1487.98 1499.42 40.94 o 20 2 1 972.43 959.51 34.17 o 22 2 1 339.14 334.16 21.93 o 24 2 1 0.19 -5.72 7.51 o 26 2 1 1774.95 1770.36 54.49 o 28 2 1 1.70 14.99 9.61 o 30 2 1 963.28 1031.32 54.08 o 32 2 1 0.04 -8.69 19.55 o -33 3 1 40.63 39.09 19.55 o -31 3 1 558.12 584.35 41.63 o -29 3 1 899.46 940.62 42.78 o -27 3 1 1.28 -3.25 8.28 o -25 3 1 1224.07 1214.15 44.16 o -23 3 1 2368.88 2389.59 58.79 o -21 3 1 640.26 645.49 29.04 o -19 3 1 1382.59 1379.19 39.53 o -17 3 1 6968.44 6723.54 82.62 o -15 3 1 1570.46 1519.91 37.14 o -13 3 1 992.96 1164.58 20.72 o -11 3 1 40.75 50.38 5.14 o -9 3 1 749.18 763.44 20.76 o -7 3 1 6770.18 6702.17 54.16 o -5 3 1 64.71 70.79 6.62 o -3 3 1 1107.22 1136.47 20.46 o -1 3 1 17328.17 17344.69 134.65 o 1 3 1 1890.55 1861.15 37.04 o 3 3 1 3941.69 4486.53 105.33 o 5 3 1 2852.12 2861.25 34.94 o 7 3 1 2940.20 3303.34 69.64 o 9 3 1 5.66 12.03 5.75 o 11 3 1 1770.53 1659.59 28.89 o 13 3 1 418.24 490.65 17.61 o 15 3 1 5931.00 6001.57 80.91 o 17 3 1 654.55 657.68 27.41 o 19 3 1 2976.61 3022.27 60.76 o 21 3 1 5016.49 4934.77 82.48 o 23 3 1 17.77 19.27 7.83 o 25 3 1 184.92 212.55 20.21 o 27 3 1 811.19 881.10 40.44 o 29 3 1 3222.97 3518.49 139.69 o 31 3 1 915.72 964.30 63.61 o -32 4 1 506.90 566.18 79.27 o -30 4 1 311.15 302.11 33.84 o -28 4 1 114.76 92.48 16.87 o -26 4 1 7.55 -3.61 10.34 o -24 4 1 960.07 1006.23 39.68 o -22 4 1 644.92 661.81 62.38 o -20 4 1 5655.60 5658.60 98.43 o -18 4 1 43.99 41.59 8.28 o -16 4 1 8221.15 8012.20 109.71 o -14 4 1 9422.80 9041.29 95.10 o -12 4 1 1853.02 1895.87 48.90 o -10 4 1 104.75 104.27 13.30 o -8 4 1 4.22 6.52 10.86 o -6 4 1 305.16 272.78 24.98 o -4 4 1 157.44 190.24 12.83 o -2 4 1 39.23 26.06 13.03 o 0 4 1 389.01 337.27 19.15 o 2 4 1 2625.40 2572.89 50.05 o 4 4 1 275.12 323.10 17.67 o 6 4 1 3654.11 4270.36 246.49 o 8 4 1 17369.11 17782.62 124.56 o 10 4 1 6143.55 6385.81 98.55 o 12 4 1 2939.02 2952.77 46.08 o 14 4 1 13563.95 13106.97 91.44 o 16 4 1 20655.24 20641.41 221.40 o 18 4 1 264.65 238.78 19.07 o 20 4 1 413.20 424.41 27.93 o 22 4 1 3374.38 3412.47 82.70 o 24 4 1 1617.54 1738.85 70.98 o 26 4 1 749.37 734.94 46.88 o 28 4 1 9.26 -5.90 11.24 o 30 4 1 923.91 997.30 53.01 o 32 4 1 418.28 473.44 67.32 o -31 5 1 1569.03 1761.29 125.96 o -29 5 1 123.02 116.12 17.24 o -27 5 1 676.31 784.19 44.49 o -25 5 1 214.71 175.09 19.93 o -23 5 1 2770.45 2729.94 74.95 o -21 5 1 2605.22 2528.15 68.68 o -19 5 1 243.22 196.94 19.04 o -17 5 1 94.54 62.89 12.99 o -15 5 1 55.59 85.65 13.08 o -13 5 1 6935.49 6633.07 91.39 o -11 5 1 167.00 132.11 24.98 o -9 5 1 877.52 712.34 54.29 o -7 5 1 2405.34 2317.26 91.21 o -5 5 1 3114.79 3148.51 55.83 o -3 5 1 1083.96 1162.57 26.80 o -1 5 1 181.97 277.11 19.96 o 1 5 1 462.61 572.90 27.51 o 3 5 1 241.71 340.07 20.35 o 5 5 1 5083.01 4950.68 57.65 o 7 5 1 545.81 573.23 20.45 o 9 5 1 2078.80 2037.05 56.35 o 11 5 1 1946.41 2118.26 50.05 o 13 5 1 1011.04 948.57 45.61 o 15 5 1 7242.66 6939.56 100.48 o 17 5 1 3670.27 3634.71 76.89 o 19 5 1 720.08 722.73 36.51 o 21 5 1 324.26 299.44 25.48 o 23 5 1 27.79 21.74 11.15 o 25 5 1 785.39 797.12 43.56 o 27 5 1 311.49 295.56 27.66 o 29 5 1 14.86 12.23 12.11 o -28 6 1 20.92 44.19 19.26 o -26 6 1 1278.77 1309.14 59.79 o -24 6 1 952.30 950.67 46.60 o -22 6 1 0.16 21.40 10.50 o -20 6 1 1246.28 1276.30 49.80 o -18 6 1 2348.89 2408.50 88.05 o -16 6 1 1313.54 1390.65 65.35 o -14 6 1 88.96 91.66 15.64 o -12 6 1 250.22 199.80 21.91 o -10 6 1 4075.86 4333.22 88.71 o -8 6 1 5660.67 5663.94 156.37 o -6 6 1 19.88 47.78 10.42 o -4 6 1 14480.93 14889.90 114.23 o -2 6 1 7349.80 7744.38 113.61 o 0 6 1 548.31 591.11 30.71 o 2 6 1 8297.92 8044.93 113.78 o 4 6 1 622.69 716.90 33.37 o 6 6 1 3039.85 3022.38 51.00 o 8 6 1 2408.57 2424.15 56.42 o 10 6 1 372.06 382.91 19.15 o 12 6 1 2774.96 2793.99 50.52 o 14 6 1 1212.04 1170.29 65.15 o 16 6 1 4200.97 4164.10 83.23 o 18 6 1 2633.99 2684.51 70.81 o 20 6 1 1290.97 1299.07 60.49 o 22 6 1 1492.01 1475.15 57.49 o 24 6 1 11.58 6.89 11.15 o 26 6 1 79.98 85.72 17.10 o 28 6 1 10.50 28.51 14.40 o -29 7 1 236.77 284.50 49.95 o -27 7 1 651.50 723.19 76.01 o -25 7 1 375.01 358.35 38.02 o -23 7 1 189.41 232.62 28.10 o -21 7 1 1225.14 1203.45 72.75 o -19 7 1 91.73 64.49 16.44 o -17 7 1 134.15 130.04 23.89 o -15 7 1 13.79 0.87 7.23 o -13 7 1 438.08 428.87 32.35 o -11 7 1 707.22 748.88 30.51 o -9 7 1 34.75 66.43 14.05 o -7 7 1 301.43 370.91 27.13 o -5 7 1 2760.92 2704.23 119.45 o -3 7 1 209.95 216.46 13.14 o -1 7 1 3839.76 3786.68 86.00 o 1 7 1 1.35 9.77 8.84 o 3 7 1 5256.69 5423.79 100.48 o 5 7 1 304.09 380.06 27.64 o 7 7 1 21.29 15.91 6.19 o 9 7 1 18.71 27.59 6.62 o 11 7 1 751.57 747.62 38.53 o 13 7 1 2012.99 2002.70 67.28 o 15 7 1 396.35 419.16 32.85 o 17 7 1 21.91 41.14 12.83 o 19 7 1 2356.36 2315.01 86.87 o 21 7 1 909.69 985.04 47.97 o 23 7 1 0.61 -6.79 11.17 o 25 7 1 2496.96 2615.81 83.01 o 27 7 1 716.95 751.43 78.18 o -24 8 1 198.70 206.32 49.95 o -22 8 1 51.40 73.84 30.40 o -20 8 1 1059.01 1063.60 59.95 o -18 8 1 432.90 392.62 36.00 o -16 8 1 26.84 7.91 14.12 o -14 8 1 1699.27 1719.47 66.78 o -12 8 1 62.61 78.39 16.29 o -10 8 1 2311.17 2244.92 63.31 o -8 8 1 4147.93 3874.43 200.89 o -6 8 1 1196.41 1249.12 53.49 o -4 8 1 5688.58 5250.96 142.25 o -2 8 1 1785.60 1621.14 60.64 o 0 8 1 947.39 900.19 45.28 o 2 8 1 2232.02 2026.14 67.36 o 4 8 1 105.43 122.46 18.78 o 6 8 1 341.54 317.89 31.49 o 8 8 1 530.19 563.85 58.64 o 10 8 1 239.10 275.81 41.26 o 12 8 1 187.27 147.68 34.75 o 14 8 1 641.08 686.28 71.67 o 16 8 1 210.92 241.06 45.61 o 18 8 1 738.53 840.47 84.70 o 20 8 1 37.36 80.35 34.75 o 22 8 1 177.08 186.77 45.61 o -21 9 1 19.74 39.09 26.06 o -19 9 1 51.95 76.01 30.40 o -17 9 1 382.66 332.28 54.29 o -15 9 1 991.99 892.59 84.70 o -13 9 1 1531.02 1492.00 106.42 o -11 9 1 86.13 95.56 32.58 o -9 9 1 387.56 399.60 52.12 o -7 9 1 5.01 13.65 13.03 o -5 9 1 69.66 84.20 18.24 o -3 9 1 284.64 343.78 29.92 o -1 9 1 184.17 185.45 30.40 o 1 9 1 113.33 115.77 18.24 o 3 9 1 70.99 69.34 14.53 o 5 9 1 659.84 619.47 39.57 o 7 9 1 727.89 666.73 67.32 o 9 9 1 123.46 84.70 26.06 o 11 9 1 0.38 0.00 19.55 o 13 9 1 61.84 62.98 30.40 o 15 9 1 296.34 288.84 49.95 o 17 9 1 185.71 158.54 36.92 o 19 9 1 123.54 136.82 41.26 o -18 10 1 1.31 21.72 28.23 o -16 10 1 42.16 71.67 34.75 o -14 10 1 10.05 17.37 17.37 o -12 10 1 0.66 15.20 17.37 o -10 10 1 440.89 436.52 60.81 o -8 10 1 865.27 799.21 76.01 o 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