#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:46:42 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199185 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242220.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_2242220 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.7574 _cell_length_b 12.5703 _cell_length_c 20.1888 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.8309 _cod_data_source_file zs2372Isup2.hkl _cod_data_source_block I _shelx_title ' Compound 1 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 104.06 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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 1420.11 1354.21 21.69 o 4 0 0 211.90 199.63 3.92 o 6 0 0 455.86 470.54 7.53 o 1 1 0 7797.94 7752.87 143.11 o 2 1 0 1154.36 1089.84 14.37 o 3 1 0 131.41 112.73 1.68 o 4 1 0 11.43 12.00 0.32 o 5 1 0 43.30 43.82 0.63 o 6 1 0 2.10 1.90 0.24 o 0 2 0 1243.15 1303.15 40.98 o 1 2 0 2545.71 2503.09 43.58 o 2 2 0 673.76 640.94 8.03 o 3 2 0 1681.58 1716.60 33.14 o 4 2 0 95.74 97.06 1.19 o 5 2 0 137.70 136.92 1.44 o 6 2 0 313.72 322.19 4.86 o 1 3 0 7499.32 7285.02 237.48 o 2 3 0 75.22 80.38 1.69 o 3 3 0 37.69 32.57 0.99 o 4 3 0 170.44 175.47 1.87 o 5 3 0 421.67 408.20 4.57 o 6 3 0 18.52 18.60 0.48 o 0 4 0 211.93 212.82 11.01 o 1 4 0 932.77 902.55 19.02 o 2 4 0 261.97 265.01 4.64 o 3 4 0 628.91 584.02 12.31 o 4 4 0 44.18 45.05 0.64 o 5 4 0 652.33 649.65 10.58 o 6 4 0 8.46 9.72 0.41 o 1 5 0 1139.78 1122.58 17.74 o 2 5 0 112.94 111.94 2.28 o 3 5 0 534.08 541.60 15.35 o 4 5 0 166.34 150.60 2.29 o 5 5 0 175.96 177.23 2.25 o 6 5 0 54.28 55.31 1.19 o 0 6 0 454.59 429.88 12.05 o 1 6 0 2902.64 3030.09 50.43 o 2 6 0 228.70 234.02 4.76 o 3 6 0 312.56 312.88 4.45 o 4 6 0 975.44 980.94 10.92 o 5 6 0 118.93 122.98 1.72 o 6 6 0 15.86 14.71 0.60 o 1 7 0 581.51 581.04 16.22 o 2 7 0 76.08 78.96 2.32 o 3 7 0 57.07 57.12 0.94 o 4 7 0 81.58 76.47 1.93 o 5 7 0 21.06 22.62 0.56 o 6 7 0 7.20 7.25 0.59 o 0 8 0 1.63 2.02 0.59 o 1 8 0 37.43 36.75 1.77 o 2 8 0 17.34 14.89 0.89 o 3 8 0 407.04 401.03 4.61 o 4 8 0 17.31 16.50 0.83 o 5 8 0 5.08 6.25 0.53 o 1 9 0 0.00 0.44 0.16 o 2 9 0 22.63 19.58 0.51 o 3 9 0 32.04 38.84 0.71 o 4 9 0 2.48 2.60 0.24 o 5 9 0 1.12 1.74 0.22 o 0 10 0 14.29 17.25 0.77 o 1 10 0 128.37 123.08 1.93 o 2 10 0 167.36 157.48 2.37 o 3 10 0 235.82 227.86 3.23 o 4 10 0 2.81 2.49 0.21 o 5 10 0 0.41 0.15 0.22 o 1 11 0 184.76 176.20 4.21 o 2 11 0 707.91 703.86 11.00 o 3 11 0 8.07 9.24 0.61 o 4 11 0 53.40 52.37 0.91 o 0 12 0 143.92 141.96 3.07 o 1 12 0 37.83 36.48 1.20 o 2 12 0 419.96 465.27 7.48 o 3 12 0 88.64 83.35 1.47 o 4 12 0 30.90 23.54 0.84 o 1 13 0 3.59 4.70 0.37 o 2 13 0 4.50 4.23 0.33 o 3 13 0 55.70 53.85 0.91 o 0 14 0 54.70 56.47 1.85 o 1 14 0 10.21 12.89 0.65 o 2 14 0 16.57 16.47 0.50 o 1 0 1 48.24 40.19 0.89 o 2 0 1 52.95 54.51 0.93 o 3 0 1 1619.10 1587.39 21.35 o 4 0 1 3.75 3.59 0.20 o 5 0 1 9.42 9.08 0.44 o 6 0 1 108.00 111.78 1.45 o -6 1 1 91.66 92.25 1.24 o -5 1 1 73.31 75.31 0.93 o -4 1 1 50.94 47.37 0.71 o -3 1 1 964.67 986.23 13.30 o -2 1 1 949.02 916.21 13.84 o -1 1 1 4244.20 4176.66 81.49 o 0 1 1 168.56 161.14 6.23 o 1 1 1 4254.45 4133.24 64.68 o 2 1 1 942.86 928.68 11.37 o 3 1 1 964.89 1003.60 15.55 o 4 1 1 50.76 47.21 0.75 o 5 1 1 74.30 75.93 0.93 o 6 1 1 90.91 92.51 1.24 o -6 2 1 14.25 14.77 0.42 o -5 2 1 148.97 150.52 1.56 o -4 2 1 34.98 32.97 0.50 o -3 2 1 62.31 64.23 1.52 o -2 2 1 67.57 53.92 1.24 o -1 2 1 8572.27 8287.82 216.02 o 0 2 1 10828.62 11148.70 381.39 o 1 2 1 8559.55 8394.89 211.04 o 2 2 1 67.53 55.16 1.32 o 3 2 1 62.03 62.82 2.36 o 4 2 1 33.50 31.16 0.47 o 5 2 1 150.29 150.35 1.56 o 6 2 1 14.09 15.29 0.48 o -6 3 1 19.82 22.02 0.52 o -5 3 1 15.68 15.95 0.48 o -4 3 1 248.43 222.63 2.31 o -3 3 1 740.22 753.19 12.40 o -2 3 1 555.75 571.02 9.22 o -1 3 1 5009.82 4850.26 77.30 o 0 3 1 2364.83 2344.37 47.35 o 1 3 1 5009.73 4927.13 189.70 o 2 3 1 550.84 555.61 12.99 o 3 3 1 745.00 769.42 20.85 o 4 3 1 250.79 223.99 2.19 o 5 3 1 15.75 15.92 0.38 o 6 3 1 19.90 22.24 0.48 o -6 4 1 33.59 37.32 0.76 o -5 4 1 59.16 56.90 1.21 o -4 4 1 339.72 327.72 3.29 o -3 4 1 386.27 407.47 7.09 o -2 4 1 16.42 14.33 0.93 o -1 4 1 1282.66 1293.62 20.55 o 0 4 1 84.58 61.08 1.78 o 1 4 1 1273.55 1288.06 17.50 o 2 4 1 16.29 13.39 0.68 o 3 4 1 384.43 412.95 11.68 o 4 4 1 337.95 326.67 3.29 o 5 4 1 59.62 56.12 0.79 o 6 4 1 33.69 37.36 0.76 o -6 5 1 4.18 4.42 0.27 o -5 5 1 45.51 44.22 0.94 o -4 5 1 77.96 80.32 0.98 o -3 5 1 58.52 61.30 1.76 o -2 5 1 1465.03 1526.39 24.15 o -1 5 1 462.76 475.01 7.71 o 0 5 1 770.40 765.88 14.39 o 1 5 1 458.82 462.84 7.47 o 2 5 1 1458.07 1519.49 24.11 o 3 5 1 58.99 65.93 2.61 o 4 5 1 78.17 80.94 1.06 o 5 5 1 45.81 44.58 0.82 o 6 5 1 4.23 5.01 0.34 o -6 6 1 27.19 28.53 1.01 o -5 6 1 7.91 7.19 0.49 o -4 6 1 832.90 807.78 9.97 o -3 6 1 27.35 28.26 0.63 o -2 6 1 2352.91 2354.80 36.72 o -1 6 1 109.43 105.22 2.12 o 0 6 1 41.98 31.36 1.01 o 1 6 1 109.23 107.91 2.00 o 2 6 1 2361.21 2307.78 44.38 o 3 6 1 27.38 27.64 0.70 o 4 6 1 831.37 819.82 9.12 o 5 6 1 7.57 6.57 0.34 o 6 6 1 26.99 27.95 0.83 o -6 7 1 2.47 2.95 0.42 o -5 7 1 27.31 26.06 0.82 o -4 7 1 294.25 295.69 5.32 o -3 7 1 224.50 217.09 2.86 o -2 7 1 24.89 24.63 1.22 o -1 7 1 61.70 63.47 2.01 o 0 7 1 268.16 251.40 5.26 o 1 7 1 62.54 66.07 1.67 o 2 7 1 25.09 25.28 0.98 o 3 7 1 227.34 220.60 2.62 o 4 7 1 297.13 292.13 3.96 o 5 7 1 27.60 27.07 0.60 o 6 7 1 2.36 3.71 0.42 o -5 8 1 20.32 20.27 0.57 o -4 8 1 98.54 100.55 1.47 o -3 8 1 204.14 201.27 2.67 o -2 8 1 367.49 354.03 4.48 o -1 8 1 301.12 318.39 9.39 o 0 8 1 11.55 9.13 0.68 o 1 8 1 303.77 317.98 9.30 o 2 8 1 368.08 353.78 4.11 o 3 8 1 206.03 202.50 2.27 o 4 8 1 99.26 100.72 1.46 o 5 8 1 19.72 19.48 0.56 o -5 9 1 19.17 19.21 0.56 o -4 9 1 2.41 2.53 0.23 o -3 9 1 750.51 729.87 8.86 o -2 9 1 17.34 19.45 0.51 o -1 9 1 93.68 93.39 1.25 o 0 9 1 138.88 144.09 1.96 o 1 9 1 94.51 94.21 1.24 o 2 9 1 16.41 18.86 0.51 o 3 9 1 747.00 719.33 9.63 o 4 9 1 2.33 1.84 0.22 o 5 9 1 19.11 19.25 0.52 o -5 10 1 18.09 18.81 0.52 o -4 10 1 44.21 43.10 0.82 o -3 10 1 56.80 55.10 0.93 o -2 10 1 95.92 93.91 1.42 o -1 10 1 173.08 162.40 2.24 o 0 10 1 35.65 31.80 0.71 o 1 10 1 173.51 161.51 2.45 o 2 10 1 96.51 94.47 1.54 o 3 10 1 55.95 54.18 1.04 o 4 10 1 44.13 42.57 0.68 o 5 10 1 18.29 19.04 0.62 o -4 11 1 26.79 25.56 0.52 o -3 11 1 203.17 198.58 2.91 o -2 11 1 170.44 166.94 2.48 o -1 11 1 29.13 27.61 0.75 o 0 11 1 108.97 101.91 1.66 o 1 11 1 28.70 26.49 0.73 o 2 11 1 170.13 164.01 2.48 o 3 11 1 204.57 198.86 2.90 o 4 11 1 27.21 26.35 0.58 o -4 12 1 1.10 1.13 0.22 o -3 12 1 106.61 116.13 1.57 o -2 12 1 2.52 4.13 0.97 o -1 12 1 348.86 343.63 5.60 o 0 12 1 212.52 206.10 3.03 o 1 12 1 347.23 335.77 5.56 o 2 12 1 2.55 4.50 0.41 o 3 12 1 107.02 113.85 1.75 o 4 12 1 1.01 1.22 0.24 o -3 13 1 5.42 5.22 0.38 o -2 13 1 34.38 30.73 0.82 o -1 13 1 104.78 108.12 2.00 o 0 13 1 100.41 100.51 1.62 o 1 13 1 103.53 108.17 2.41 o 2 13 1 34.60 33.35 1.32 o 3 13 1 5.16 4.91 0.30 o -2 14 1 88.03 90.21 1.59 o -1 14 1 59.43 62.06 1.22 o 0 14 1 20.78 18.66 0.49 o 1 14 1 59.77 62.09 1.56 o 2 14 1 89.33 90.14 1.97 o 0 0 2 1479.08 1503.36 42.92 o 1 0 2 71.83 68.55 1.61 o 2 0 2 1416.71 1333.64 18.30 o 3 0 2 0.11 0.14 0.32 o 4 0 2 154.58 157.79 1.61 o 5 0 2 308.02 283.50 3.09 o 6 0 2 7.77 11.36 0.40 o -6 1 2 118.79 122.62 1.69 o -5 1 2 270.83 262.30 2.68 o -4 1 2 0.66 1.42 0.26 o -3 1 2 308.57 313.42 7.24 o -2 1 2 109.04 96.12 1.44 o -1 1 2 9633.99 9471.89 247.81 o 0 1 2 1619.93 1583.99 26.16 o 1 1 2 9604.87 9515.81 184.68 o 2 1 2 108.81 94.48 1.63 o 3 1 2 308.13 312.35 5.16 o 4 1 2 0.75 1.36 0.19 o 5 1 2 270.73 264.51 2.87 o 6 1 2 118.48 121.82 1.56 o -6 2 2 22.07 20.30 0.52 o -5 2 2 107.32 117.69 1.33 o -4 2 2 31.81 34.24 0.49 o -3 2 2 683.61 755.92 12.41 o -2 2 2 1550.39 1588.96 25.16 o -1 2 2 3398.40 3300.53 53.25 o 0 2 2 932.01 989.61 42.72 o 1 2 2 3408.11 3283.82 110.82 o 2 2 2 1550.47 1556.09 36.61 o 3 2 2 682.51 767.71 20.84 o 4 2 2 31.77 33.39 0.49 o 5 2 2 107.61 116.87 1.26 o 6 2 2 21.74 20.40 0.44 o -6 3 2 40.88 42.71 0.75 o -5 3 2 73.36 72.62 0.96 o -4 3 2 181.31 172.58 1.83 o -3 3 2 29.75 32.37 3.46 o -2 3 2 569.29 552.98 9.22 o -1 3 2 1630.69 1565.77 25.19 o 0 3 2 7200.21 7313.78 239.22 o 1 3 2 1619.00 1564.34 21.48 o 2 3 2 573.00 579.88 12.25 o 3 3 2 30.45 29.58 1.52 o 4 3 2 179.93 170.14 1.73 o 5 3 2 72.74 70.19 1.27 o 6 3 2 40.63 42.91 0.64 o -6 4 2 3.31 3.89 0.28 o -5 4 2 44.49 45.15 0.78 o -4 4 2 726.04 704.82 6.80 o -3 4 2 198.13 209.26 4.05 o -2 4 2 181.09 180.51 3.35 o -1 4 2 3094.96 3115.94 49.19 o 0 4 2 2224.06 2220.77 63.45 o 1 4 2 3084.19 2994.43 100.47 o 2 4 2 181.03 183.09 5.41 o 3 4 2 199.75 224.77 6.59 o 4 4 2 722.69 695.28 6.79 o 5 4 2 44.33 45.69 0.67 o 6 4 2 3.47 4.28 0.26 o -6 5 2 21.86 19.83 0.47 o -5 5 2 5.43 5.25 0.29 o -4 5 2 31.23 31.46 0.52 o -3 5 2 179.70 165.73 3.76 o -2 5 2 779.00 772.36 14.91 o -1 5 2 131.83 133.15 2.50 o 0 5 2 81.00 70.18 2.09 o 1 5 2 130.42 133.30 2.34 o 2 5 2 783.11 780.73 21.30 o 3 5 2 177.94 164.06 5.32 o 4 5 2 31.28 31.70 0.63 o 5 5 2 5.16 5.42 0.31 o 6 5 2 21.68 20.38 0.58 o -6 6 2 18.75 22.12 0.60 o -5 6 2 30.28 30.40 0.59 o -4 6 2 40.37 39.32 0.69 o -3 6 2 97.22 93.35 1.40 o -2 6 2 103.66 102.20 2.25 o -1 6 2 1648.28 1625.78 25.86 o 0 6 2 1.45 2.99 0.37 o 1 6 2 1638.79 1667.94 27.01 o 2 6 2 106.23 103.52 3.54 o 3 6 2 99.23 93.03 1.37 o 4 6 2 40.91 39.68 0.94 o 5 6 2 30.56 31.68 0.66 o 6 6 2 19.09 21.54 0.58 o -6 7 2 2.21 1.94 0.34 o -5 7 2 33.18 36.24 0.71 o -4 7 2 35.99 33.51 0.81 o -3 7 2 42.06 40.62 0.70 o -2 7 2 190.99 192.54 4.21 o -1 7 2 131.89 132.45 3.45 o 0 7 2 428.27 442.13 12.92 o 1 7 2 132.61 135.99 2.48 o 2 7 2 191.73 193.65 6.00 o 3 7 2 41.39 39.67 0.63 o 4 7 2 36.24 35.16 0.66 o 5 7 2 33.38 35.97 0.71 o 6 7 2 2.17 1.94 0.34 o -5 8 2 36.08 33.13 0.73 o -4 8 2 261.34 273.33 3.50 o -3 8 2 487.69 469.98 6.09 o -2 8 2 636.60 634.91 7.79 o -1 8 2 7.52 8.68 1.01 o 0 8 2 8.58 11.04 1.01 o 1 8 2 7.66 8.59 0.84 o 2 8 2 636.35 633.41 8.66 o 3 8 2 489.95 473.91 4.98 o 4 8 2 262.45 270.30 3.92 o 5 8 2 36.25 33.14 0.64 o -5 9 2 8.67 6.59 0.31 o -4 9 2 80.68 83.72 1.28 o -3 9 2 31.72 30.34 0.83 o -2 9 2 25.03 23.64 0.55 o -1 9 2 57.15 55.44 0.90 o 0 9 2 9.22 9.48 0.38 o 1 9 2 57.45 54.62 0.90 o 2 9 2 23.99 22.84 0.59 o 3 9 2 32.22 31.34 0.85 o 4 9 2 81.18 83.07 1.24 o 5 9 2 8.83 6.65 0.38 o -5 10 2 1.74 2.37 0.24 o -4 10 2 14.29 14.54 0.44 o -3 10 2 34.17 33.04 0.68 o -2 10 2 124.21 120.71 2.15 o -1 10 2 64.82 64.89 1.08 o 0 10 2 306.77 321.12 4.12 o 1 10 2 64.17 63.58 1.20 o 2 10 2 123.60 120.32 2.35 o 3 10 2 35.48 33.23 0.86 o 4 10 2 14.59 15.45 0.47 o 5 10 2 1.64 1.88 0.26 o -4 11 2 41.16 33.01 0.60 o -3 11 2 14.41 19.04 0.48 o -2 11 2 40.40 38.93 0.70 o -1 11 2 4.47 5.07 0.52 o 0 11 2 6.71 5.61 0.36 o 1 11 2 4.51 4.76 0.39 o 2 11 2 41.30 39.42 1.56 o 3 11 2 14.37 18.12 0.56 o 4 11 2 40.58 31.80 0.73 o -4 12 2 4.62 1.72 0.23 o -3 12 2 20.92 21.46 0.48 o -2 12 2 75.05 75.00 1.52 o -1 12 2 92.92 97.18 1.88 o 0 12 2 29.43 31.60 0.74 o 1 12 2 92.55 97.67 2.29 o 2 12 2 75.20 75.99 1.79 o 3 12 2 20.62 20.95 0.53 o 4 12 2 4.49 2.36 0.42 o -3 13 2 3.67 4.25 0.44 o -2 13 2 70.93 74.55 1.75 o -1 13 2 19.83 20.72 0.93 o 0 13 2 0.06 0.76 0.23 o 1 13 2 19.80 18.17 0.79 o 2 13 2 71.37 75.46 1.55 o 3 13 2 3.57 4.08 0.24 o -2 14 2 0.22 0.89 0.27 o -1 14 2 112.91 105.98 1.62 o 0 14 2 4.10 3.57 0.27 o 1 14 2 113.44 108.50 2.32 o 2 14 2 0.23 0.81 0.34 o 1 0 3 5437.13 5444.97 123.68 o 2 0 3 2701.98 2620.43 35.82 o 3 0 3 3.31 1.62 0.29 o 4 0 3 59.01 56.39 0.73 o 5 0 3 68.18 78.99 1.12 o 6 0 3 7.10 8.42 0.33 o -6 1 3 39.25 39.93 0.81 o -5 1 3 205.45 191.55 2.04 o -4 1 3 132.69 119.78 1.26 o -3 1 3 719.77 705.11 11.10 o -2 1 3 151.56 139.74 2.04 o -1 1 3 2435.40 2414.82 55.94 o 0 1 3 6113.77 5805.99 251.72 o 1 1 3 2425.66 2391.02 42.47 o 2 1 3 149.73 141.10 2.84 o 3 1 3 722.23 699.74 13.69 o 4 1 3 132.63 119.16 1.34 o 5 1 3 205.54 196.86 2.18 o 6 1 3 39.97 40.16 0.69 o -6 2 3 19.20 19.02 0.50 o -5 2 3 70.30 65.52 0.95 o -4 2 3 45.64 42.10 0.61 o -3 2 3 17.35 14.96 0.71 o -2 2 3 1673.91 1637.13 25.93 o -1 2 3 134.88 131.44 4.69 o 0 2 3 443.97 462.41 9.45 o 1 2 3 133.01 127.86 2.62 o 2 2 3 1677.06 1653.23 78.79 o 3 2 3 17.32 15.25 1.10 o 4 2 3 44.55 40.13 0.60 o 5 2 3 69.87 66.68 0.89 o 6 2 3 19.52 18.79 0.41 o -6 3 3 31.61 32.66 0.64 o -5 3 3 9.61 10.73 0.37 o -4 3 3 140.67 137.57 1.43 o -3 3 3 383.94 379.56 9.20 o -2 3 3 948.51 995.37 16.06 o -1 3 3 911.20 914.26 12.69 o 0 3 3 3253.81 3235.43 64.96 o 1 3 3 907.21 904.56 13.65 o 2 3 3 944.98 1022.08 20.18 o 3 3 3 383.61 399.22 8.18 o 4 3 3 139.19 136.58 1.52 o 5 3 3 10.19 10.61 0.40 o 6 3 3 31.60 32.89 0.54 o -6 4 3 0.91 0.67 0.20 o -5 4 3 41.91 40.48 0.77 o -4 4 3 268.16 264.67 2.57 o -3 4 3 654.36 693.54 13.82 o -2 4 3 24.31 29.16 1.29 o -1 4 3 724.58 732.05 11.65 o 0 4 3 811.90 821.39 17.64 o 1 4 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