#------------------------------------------------------------------------------ #$Date: 2023-04-05 14:17:41 +0300 (Wed, 05 Apr 2023) $ #$Revision: 282401 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/27/2022718.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_2022718 _cell_angle_alpha 90.000 _cell_angle_beta 104.170 _cell_angle_gamma 90.000 _cell_length_a 16.8820 _cell_length_b 9.7190 _cell_length_c 23.4450 _exptl_crystal_F_000 1576.00 _reflns_d_resolution_high 0.8301 _cod_data_source_file vm22762sup3.hkl _cod_data_source_block 2 _shelx_title ' NP2 IN P2(1)/N' _shelx_refln_list_code 4 _shelx_f_calc_maximum 321.32 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 3626.49 3733.59 30.57 o 6 0 0 25616.30 25662.26 86.65 o 8 0 0 655.68 703.27 44.27 o 10 0 0 22.37 13.38 40.66 o 14 0 0 47.31 -8.44 52.39 o 16 0 0 0.61 67.78 51.22 o 18 0 0 0.08 5.31 55.36 o 2 1 0 3365.93 3556.63 47.13 o 3 1 0 76.02 91.93 8.25 o 4 1 0 5.99 7.79 10.00 o 5 1 0 2255.49 2298.21 19.00 o 6 1 0 6261.04 6179.98 29.92 o 7 1 0 2264.51 2327.72 26.10 o 8 1 0 35.79 16.18 15.44 o 9 1 0 257.03 259.20 22.09 o 10 1 0 0.99 1.27 20.50 o 11 1 0 37.51 4.01 22.10 o 12 1 0 84.50 56.72 30.23 o 13 1 0 25.42 3.09 31.68 o 14 1 0 112.21 36.44 36.50 o 15 1 0 43.53 48.77 36.96 o 16 1 0 89.45 162.72 42.11 o 17 1 0 427.29 445.64 44.45 o 18 1 0 3.48 -5.67 40.12 o 19 1 0 5.73 26.13 39.81 o 0 2 0 103245.91 101337.50 734.63 o 1 2 0 219.14 198.40 13.85 o 2 2 0 601.38 646.33 13.78 o 3 2 0 5491.42 5579.31 45.27 o 4 2 0 4839.12 4489.17 28.22 o 5 2 0 1811.40 1756.50 20.64 o 6 2 0 1803.30 1862.34 31.88 o 7 2 0 852.59 885.36 23.59 o 8 2 0 1910.82 1968.95 23.38 o 9 2 0 1747.23 1946.28 38.41 o 10 2 0 369.60 412.19 38.64 o 11 2 0 138.94 143.07 22.83 o 12 2 0 215.65 191.16 33.95 o 13 2 0 16.18 18.49 33.30 o 14 2 0 7.28 110.48 92.41 o 15 2 0 18.42 -33.07 48.06 o 16 2 0 188.30 139.71 39.81 o 17 2 0 41.37 22.00 35.08 o 18 2 0 4.96 30.67 40.02 o 19 2 0 2.60 45.97 51.81 o 1 3 0 6270.37 6322.05 28.14 o 2 3 0 27.27 19.33 10.87 o 3 3 0 2481.26 2551.53 23.91 o 4 3 0 1066.45 1093.53 14.68 o 5 3 0 637.49 649.65 19.51 o 6 3 0 0.49 3.84 9.69 o 7 3 0 3197.46 3167.02 39.11 o 8 3 0 1015.58 1026.94 22.47 o 9 3 0 1230.46 1236.08 37.61 o 10 3 0 657.70 677.79 22.09 o 11 3 0 0.26 7.03 50.80 o 12 3 0 83.86 57.93 40.42 o 13 3 0 566.92 491.61 41.16 o 14 3 0 24.19 -32.02 38.83 o 15 3 0 28.01 -61.47 61.47 o 16 3 0 115.57 -64.81 64.81 o 17 3 0 3.03 -70.38 70.38 o 19 3 0 1.10 -32.91 60.67 o 0 4 0 90.14 73.15 14.86 o 1 4 0 838.03 903.55 28.66 o 2 4 0 2265.58 2295.76 17.87 o 3 4 0 4747.26 4677.91 42.21 o 4 4 0 3393.11 3629.42 58.09 o 5 4 0 354.79 313.59 27.30 o 6 4 0 104.43 87.54 12.05 o 7 4 0 7.29 11.98 10.76 o 8 4 0 1484.19 1454.49 22.32 o 9 4 0 0.07 -9.32 16.02 o 10 4 0 48.85 34.60 25.11 o 11 4 0 4.59 14.31 25.13 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0 286.33 333.76 78.77 o 13 6 0 68.60 -53.35 58.34 o 14 6 0 37.93 -70.38 70.38 o 15 6 0 26.13 27.76 61.41 o 1 7 0 0.47 -0.52 13.61 o 2 7 0 143.26 130.46 22.67 o 3 7 0 11.15 -19.32 20.13 o 4 7 0 26.58 -5.40 21.81 o 5 7 0 2.72 -8.77 21.45 o 6 7 0 29.71 36.84 24.06 o 7 7 0 110.60 74.98 24.33 o 8 7 0 3.30 -19.45 31.25 o 9 7 0 0.87 -17.23 30.69 o 10 7 0 0.41 8.00 43.31 o 11 7 0 23.01 28.66 55.76 o 12 7 0 0.32 51.61 48.01 o 13 7 0 26.79 -61.84 61.84 o 14 7 0 4.32 -67.52 67.52 o 15 7 0 91.90 -69.69 69.69 o 0 8 0 541.14 633.67 37.84 o 1 8 0 780.38 664.13 36.59 o 2 8 0 60.68 60.02 21.71 o 3 8 0 61.65 67.90 29.06 o 4 8 0 124.19 62.14 21.78 o 5 8 0 114.03 56.48 20.96 o 6 8 0 4.05 20.90 35.96 o 7 8 0 11.93 26.86 42.20 o 8 8 0 2.44 1.86 40.55 o 9 8 0 15.53 0.80 39.28 o 10 8 0 3.29 43.96 40.71 o 11 8 0 0.79 -6.34 75.88 o 12 8 0 0.05 -39.55 39.55 o 13 8 0 34.87 125.38 43.15 o 1 9 0 24.89 -5.41 27.55 o 2 9 0 33.00 -15.30 23.54 o 3 9 0 0.35 -28.46 32.06 o 4 9 0 25.46 3.10 26.44 o 5 9 0 0.24 12.18 28.66 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11 0 1 8.27 -42.62 42.62 o 13 0 1 0.04 26.43 44.22 o 15 0 1 3.19 54.83 53.29 o 17 0 1 232.45 163.49 59.77 o 19 0 1 0.88 61.41 64.55 o -19 1 1 2.95 50.46 40.20 o -18 1 1 6.96 34.66 52.31 o -17 1 1 210.32 163.02 43.26 o -16 1 1 401.97 382.74 51.59 o -15 1 1 42.77 -27.23 38.60 o -14 1 1 0.00 -35.41 35.41 o -13 1 1 51.36 22.26 34.36 o -12 1 1 18.11 -14.77 31.43 o -11 1 1 10.87 -18.37 18.37 o -10 1 1 224.18 203.65 23.10 o -9 1 1 935.11 954.57 27.29 o -8 1 1 180.09 168.03 19.96 o -7 1 1 533.44 519.64 16.61 o -6 1 1 472.10 488.62 14.98 o -5 1 1 3596.09 3552.39 38.22 o -4 1 1 0.55 -1.90 9.35 o -3 1 1 3589.91 3133.54 23.19 o -2 1 1 514.53 498.34 162.64 o 2 1 1 907.31 932.53 11.93 o 3 1 1 9381.60 9391.08 62.72 o 4 1 1 320.80 279.51 20.69 o 5 1 1 3235.72 3217.87 25.14 o 6 1 1 407.01 429.09 9.88 o 7 1 1 9490.97 10063.91 37.13 o 8 1 1 35.82 33.31 10.05 o 9 1 1 49.79 40.80 16.23 o 10 1 1 197.96 189.66 18.61 o 11 1 1 9.64 -14.62 20.63 o 12 1 1 1.64 -32.91 32.91 o 13 1 1 49.07 60.98 39.68 o 14 1 1 29.78 32.73 36.04 o 15 1 1 1.01 -21.01 35.49 o 16 1 1 52.69 37.93 39.24 o 17 1 1 1035.59 917.52 51.23 o 18 1 1 0.04 -24.31 40.53 o 19 1 1 0.51 -51.95 59.00 o -18 2 1 8.47 -37.68 88.09 o -17 2 1 7.15 88.14 39.19 o -16 2 1 33.96 3.41 39.71 o -15 2 1 2.00 -34.62 34.62 o -14 2 1 163.55 138.99 36.09 o -13 2 1 3.98 -6.34 53.66 o -12 2 1 468.28 503.11 35.72 o -11 2 1 106.27 86.74 22.13 o -10 2 1 51.18 46.32 20.42 o -9 2 1 2066.13 2064.86 27.43 o -8 2 1 2263.80 2458.64 31.99 o -7 2 1 108.43 111.51 19.61 o -6 2 1 240.78 226.57 12.49 o -5 2 1 248.52 222.47 11.86 o -4 2 1 714.01 673.70 14.85 o -3 2 1 5.05 2.91 15.11 o -2 2 1 4569.23 4458.76 44.85 o -1 2 1 7472.16 6692.02 31.59 o 0 2 1 83010.20 81369.17 242.13 o 1 2 1 13995.93 13205.45 243.54 o 2 2 1 3294.79 3068.20 42.23 o 3 2 1 2898.74 3081.43 24.53 o 4 2 1 7516.03 7227.35 31.12 o 5 2 1 1734.75 1585.01 15.26 o 6 2 1 487.89 482.47 13.08 o 7 2 1 134.16 153.77 11.87 o 8 2 1 802.01 848.90 21.44 o 9 2 1 1237.13 1293.42 25.44 o 10 2 1 30.80 54.18 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22.88 o 9 5 1 22.93 32.94 23.13 o 10 5 1 77.77 107.16 23.83 o 11 5 1 0.55 -37.62 37.62 o 12 5 1 344.02 279.02 44.10 o 13 5 1 590.06 448.05 69.38 o 14 5 1 10.10 -62.21 62.21 o 15 5 1 0.23 -68.63 68.63 o 16 5 1 31.77 -67.52 67.52 o -17 6 1 0.82 -73.30 73.30 o -16 6 1 19.98 12.05 69.91 o -15 6 1 0.11 -44.22 65.93 o -14 6 1 0.31 -63.80 63.80 o -13 6 1 9.63 36.91 49.34 o -12 6 1 286.86 246.39 74.31 o -11 6 1 70.19 106.07 32.70 o -10 6 1 0.84 7.54 30.00 o -9 6 1 63.61 81.28 30.13 o -8 6 1 47.41 48.77 39.89 o -7 6 1 0.06 31.73 22.61 o -6 6 1 655.24 729.45 37.47 o -5 6 1 440.32 407.32 26.83 o -4 6 1 364.58 409.95 19.89 o -3 6 1 648.31 635.08 18.42 o -2 6 1 4.17 6.45 14.39 o -1 6 1 575.04 482.32 15.69 o 0 6 1 1007.10 1014.38 20.73 o 1 6 1 263.08 297.34 19.00 o 2 6 1 544.67 556.44 20.76 o 3 6 1 81.46 81.78 17.20 o 4 6 1 278.86 321.78 21.11 o 5 6 1 10.63 -10.84 18.08 o 6 6 1 44.66 40.92 18.50 o 7 6 1 65.65 77.08 23.75 o 8 6 1 261.90 323.91 29.74 o 9 6 1 116.41 147.50 39.93 o 10 6 1 425.58 460.64 31.15 o 11 6 1 37.86 6.57 23.50 o 12 6 1 431.83 270.55 61.20 o 13 6 1 6.11 -59.98 59.98 o 14 6 1 57.47 -13.75 68.37 o -14 7 1 0.15 35.42 87.05 o -13 7 1 10.28 16.37 35.64 o -12 7 1 5.42 -0.56 79.91 o -11 7 1 1.52 1.30 28.28 o -10 7 1 6.80 31.03 27.46 o -9 7 1 17.66 15.47 42.92 o -8 7 1 173.96 162.01 31.79 o -7 7 1 10.91 69.49 90.29 o -6 7 1 0.08 34.82 65.42 o -5 7 1 14.14 -3.91 21.21 o -4 7 1 39.78 36.05 18.77 o -3 7 1 177.52 168.44 21.48 o -2 7 1 61.03 80.08 19.86 o -1 7 1 0.19 17.05 28.35 o 0 7 1 49.87 36.51 23.15 o 1 7 1 3.05 12.97 18.49 o 2 7 1 554.86 546.58 23.55 o 3 7 1 5.06 0.18 24.62 o 4 7 1 59.72 37.21 22.59 o 5 7 1 2.72 -17.29 22.26 o 6 7 1 0.00 -19.01 27.70 o 7 7 1 100.96 90.55 28.94 o 8 7 1 378.13 388.71 38.48 o 9 7 1 0.05 -29.24 29.24 o 10 7 1 33.22 60.42 61.23 o 11 7 1 0.78 20.85 118.10 o 12 7 1 5.59 -40.24 59.87 o 14 7 1 0.04 -66.62 66.62 o 15 7 1 0.96 -57.22 57.22 o -14 8 1 0.95 120.23 47.19 o -13 8 1 0.47 47.76 74.15 o -12 8 1 1.67 43.77 34.79 o -11 8 1 7.49 19.28 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