#------------------------------------------------------------------------------ #$Date: 2022-06-02 05:18:24 +0300 (Thu, 02 Jun 2022) $ #$Revision: 275741 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108995.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_2108995 _cell_angle_alpha 90.000 _cell_angle_beta 90.670 _cell_angle_gamma 90.000 _cell_length_a 7.3063 _cell_length_b 10.8907 _cell_length_c 16.4396 _exptl_crystal_F_000 702.00 _reflns_d_resolution_high 0.7373 _cod_data_source_file yv5004IIsup4.hkl _cod_data_source_block II _shelx_title ' Cutnd2(NO3)2_2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.52 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3714.90 3795.50 111.83 o 3 0 0 1326.73 1682.03 63.95 o 4 0 0 35.99 28.31 5.75 o 5 0 0 1488.03 1510.05 49.43 o 6 0 0 2321.64 2131.36 66.88 o 7 0 0 2.59 0.50 11.43 o 8 0 0 221.35 212.77 33.52 o 9 0 0 150.14 136.42 28.13 o 1 1 0 3.17 12.92 4.52 o 2 1 0 5779.61 5474.69 89.78 o 3 1 0 4397.83 4658.62 71.00 o 4 1 0 405.91 324.73 11.49 o 5 1 0 331.32 339.32 17.48 o 6 1 0 7.42 -1.99 5.87 o 7 1 0 47.43 56.10 10.16 o 8 1 0 0.12 -1.56 7.33 o 9 1 0 188.84 207.50 35.49 o 0 2 0 14174.38 14245.95 375.25 o 1 2 0 10454.51 9992.60 269.27 o 2 2 0 5649.45 5753.43 127.59 o 3 2 0 8.24 17.76 2.69 o 4 2 0 217.54 172.89 8.17 o 5 2 0 105.54 96.79 7.51 o 6 2 0 395.91 439.18 18.18 o 7 2 0 1018.64 880.40 42.09 o 8 2 0 69.82 70.93 16.74 o 9 2 0 353.09 412.00 50.77 o 1 3 0 1083.13 1065.11 45.54 o 2 3 0 2840.48 2810.61 59.44 o 3 3 0 0.96 -2.08 4.37 o 4 3 0 2162.02 2027.42 81.50 o 5 3 0 63.52 65.51 6.01 o 6 3 0 47.87 45.53 9.95 o 7 3 0 28.08 18.54 10.15 o 8 3 0 0.02 5.00 19.74 o 9 3 0 0.62 -6.20 11.45 o 0 4 0 2283.51 2125.79 81.34 o 1 4 0 103.60 77.27 9.36 o 2 4 0 10314.59 10683.88 513.05 o 3 4 0 144.86 104.83 11.53 o 4 4 0 1957.24 1914.37 80.15 o 5 4 0 126.31 125.83 19.77 o 6 4 0 539.56 511.66 41.77 o 7 4 0 1145.37 1085.55 48.75 o 8 4 0 34.95 37.09 11.73 o 9 4 0 252.95 301.78 60.47 o 1 5 0 5273.96 5389.41 155.95 o 2 5 0 4.89 3.39 11.22 o 3 5 0 5.43 2.81 2.94 o 4 5 0 41.58 45.88 9.81 o 5 5 0 1180.79 1184.95 47.58 o 6 5 0 142.81 144.17 23.42 o 7 5 0 55.35 65.18 13.69 o 8 5 0 6.77 15.64 8.02 o 9 5 0 64.79 53.07 13.43 o 0 6 0 3649.46 3967.34 141.82 o 1 6 0 126.16 159.12 22.71 o 2 6 0 1686.96 1663.20 78.06 o 3 6 0 1214.66 1234.79 53.99 o 4 6 0 33.90 54.90 11.89 o 5 6 0 1329.67 1352.76 91.07 o 6 6 0 843.24 847.40 43.29 o 7 6 0 81.30 98.34 17.27 o 8 6 0 130.95 182.86 24.16 o 1 7 0 3.79 13.53 9.14 o 2 7 0 893.00 1065.63 62.67 o 3 7 0 36.14 47.20 16.30 o 4 7 0 2.34 55.64 20.70 o 5 7 0 0.03 -6.07 7.92 o 6 7 0 28.08 47.75 17.25 o 7 7 0 26.34 15.96 9.32 o 8 7 0 5.29 -6.43 9.96 o 0 8 0 3851.41 3798.43 148.41 o 1 8 0 18.38 58.91 79.57 o 2 8 0 379.49 431.39 41.04 o 3 8 0 1196.97 1246.58 61.59 o 4 8 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104.08 106.16 12.45 o -6 1 1 102.29 94.13 10.54 o -5 1 1 5.93 -3.06 5.06 o -4 1 1 3543.33 3557.10 59.86 o -3 1 1 1805.50 1698.72 31.60 o -2 1 1 32588.50 30468.91 456.05 o -1 1 1 5737.08 5508.67 150.67 o 1 1 1 1330.36 1311.33 31.52 o 2 1 1 9927.18 10090.65 135.64 o 3 1 1 1294.90 1195.38 24.92 o 4 1 1 3176.08 3198.66 45.40 o 5 1 1 731.09 665.20 25.25 o 6 1 1 721.70 703.36 22.68 o 7 1 1 431.61 476.86 31.18 o 8 1 1 29.00 51.32 13.70 o 9 1 1 737.87 718.59 64.44 o -9 2 1 31.61 70.64 15.36 o -8 2 1 67.76 89.66 15.94 o -7 2 1 88.67 87.73 13.67 o -6 2 1 81.40 54.58 7.82 o -5 2 1 1927.94 1979.64 59.45 o -4 2 1 297.94 286.22 17.96 o -3 2 1 917.66 1026.61 27.49 o -2 2 1 2717.68 2788.34 63.95 o -1 2 1 6241.50 6277.88 174.10 o 0 2 1 15977.54 16748.71 309.92 o 1 2 1 305.38 322.02 20.25 o 2 2 1 2305.93 2360.12 37.16 o 3 2 1 62.46 30.87 3.35 o 4 2 1 1209.65 1146.94 25.24 o 5 2 1 517.18 565.15 17.89 o 6 2 1 972.45 956.16 29.49 o 7 2 1 302.64 342.03 30.97 o 8 2 1 3.60 0.69 8.44 o 9 2 1 22.37 13.84 16.26 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119.96 103.12 14.85 o 8 4 1 64.78 65.62 14.41 o 9 4 1 0.70 23.06 15.13 o -9 5 1 169.47 131.25 28.35 o -8 5 1 100.45 119.24 28.68 o -7 5 1 52.25 70.92 30.67 o -6 5 1 908.24 983.56 62.38 o -5 5 1 30.54 28.99 9.38 o -4 5 1 626.53 632.28 31.31 o -3 5 1 547.19 471.68 25.11 o -2 5 1 3599.60 3919.02 134.86 o -1 5 1 1180.55 1267.01 53.48 o 0 5 1 2003.78 1801.97 54.45 o 1 5 1 2373.65 2283.71 108.15 o 2 5 1 1254.13 1210.99 60.45 o 3 5 1 2459.61 2451.00 49.93 o 4 5 1 262.37 247.99 18.89 o 5 5 1 222.65 235.47 26.69 o 6 5 1 479.12 452.62 39.74 o 7 5 1 501.06 450.83 35.19 o 8 5 1 43.90 66.43 13.99 o 9 5 1 104.12 88.03 21.90 o -8 6 1 31.11 40.59 10.29 o -7 6 1 450.98 408.96 58.56 o -6 6 1 23.94 -2.21 9.32 o -5 6 1 239.32 266.11 29.45 o -4 6 1 21.85 27.94 10.37 o -3 6 1 535.61 643.76 32.31 o -2 6 1 272.86 307.73 29.95 o -1 6 1 185.48 201.04 23.67 o 0 6 1 1.78 21.85 9.91 o 1 6 1 11.31 23.69 8.58 o 2 6 1 443.87 445.31 37.01 o 3 6 1 385.37 396.92 23.91 o 4 6 1 27.45 62.77 29.18 o 5 6 1 3.18 20.33 8.60 o 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618.90 613.94 60.97 o 3 11 1 173.34 218.46 23.69 o 4 11 1 140.81 149.31 21.19 o 5 11 1 351.01 354.00 33.20 o 6 11 1 7.37 19.74 12.74 o -4 12 1 248.90 259.45 28.75 o -3 12 1 24.78 56.85 15.89 o -2 12 1 23.51 0.96 16.84 o -1 12 1 21.35 26.48 20.14 o 0 12 1 162.51 146.89 23.19 o 1 12 1 131.06 80.75 24.09 o 2 12 1 17.66 15.63 16.76 o 3 12 1 34.82 52.50 14.93 o 4 12 1 91.41 111.94 26.49 o 5 12 1 2.46 21.72 17.71 o -3 13 1 4.23 5.26 12.54 o -1 13 1 9.29 16.52 19.46 o 0 13 1 85.30 74.85 25.92 o 1 13 1 220.64 222.98 40.04 o 3 13 1 132.60 108.05 25.63 o 4 13 1 391.61 434.46 49.84 o -8 0 2 26.38 31.86 18.74 o -7 0 2 78.48 71.19 12.84 o -6 0 2 784.76 830.31 37.50 o -5 0 2 26.46 8.60 6.62 o -4 0 2 5986.58 5987.57 179.00 o -3 0 2 13907.28 14774.74 281.90 o -2 0 2 184.07 192.05 9.98 o -1 0 2 8001.23 7320.34 196.56 o 1 0 2 800.11 773.09 24.93 o 2 0 2 1155.18 1046.81 54.83 o 3 0 2 2625.05 2688.33 62.29 o 4 0 2 5366.64 5320.13 115.66 o 5 0 2 1270.45 1146.62 62.14 o 6 0 2 464.85 479.99 41.42 o 7 0 2 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747.32 21.52 o 5 2 2 42.68 48.21 5.60 o 6 2 2 2384.93 2226.21 46.73 o 7 2 2 457.31 445.53 29.07 o 8 2 2 203.72 235.76 23.07 o 9 2 2 278.55 240.56 38.12 o -9 3 2 24.11 25.71 14.44 o -8 3 2 23.99 18.21 23.76 o -7 3 2 179.61 175.59 23.18 o -6 3 2 117.56 115.90 14.99 o -5 3 2 365.50 370.39 34.15 o -4 3 2 292.56 290.13 18.70 o -3 3 2 64.70 74.16 7.27 o -2 3 2 995.43 1112.69 48.89 o -1 3 2 184.81 200.81 10.01 o 0 3 2 495.77 416.97 18.38 o 1 3 2 123.74 101.81 13.83 o 2 3 2 306.54 398.01 13.24 o 3 3 2 1546.34 1451.75 28.21 o 4 3 2 52.95 45.99 6.87 o 5 3 2 928.19 925.02 30.72 o 6 3 2 2.43 1.96 3.34 o 7 3 2 8.57 17.53 9.20 o 8 3 2 8.39 10.87 8.90 o 9 3 2 11.01 7.06 9.87 o -9 4 2 66.35 111.27 23.96 o -8 4 2 309.70 387.64 30.29 o -7 4 2 190.78 199.80 20.72 o -6 4 2 215.55 191.28 27.41 o -5 4 2 4801.96 4935.50 171.29 o -4 4 2 144.17 174.55 22.06 o -3 4 2 2504.17 2643.61 98.70 o -2 4 2 4765.05 5085.79 158.03 o -1 4 2 1505.83 1760.09 40.03 o 0 4 2 993.22 742.51 51.58 o 1 4 2 4121.95 3627.88 119.99 o 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4036.25 348.05 o 0 6 2 91.04 151.25 15.70 o 1 6 2 212.31 345.03 30.97 o 2 6 2 2784.20 2710.36 109.46 o 3 6 2 1397.43 1336.95 47.02 o 4 6 2 2383.76 2250.98 49.27 o 5 6 2 22.58 17.22 8.98 o 6 6 2 1.83 -1.34 7.78 o 7 6 2 617.07 638.10 39.43 o 8 6 2 123.02 122.49 31.47 o 9 6 2 69.50 39.34 16.68 o -8 7 2 1.13 -11.62 11.74 o -7 7 2 2.89 18.96 19.38 o -6 7 2 163.71 205.84 22.74 o -5 7 2 0.55 -7.75 19.74 o -4 7 2 52.94 77.19 13.07 o -3 7 2 1.73 4.18 8.68 o -2 7 2 51.36 96.26 20.18 o -1 7 2 1.49 5.42 8.19 o 0 7 2 240.73 270.82 22.19 o 1 7 2 274.17 348.18 24.51 o 2 7 2 579.09 719.58 51.38 o 3 7 2 1.04 8.01 14.81 o 4 7 2 189.95 209.47 13.63 o 5 7 2 0.02 6.26 10.82 o 6 7 2 4.16 3.23 7.94 o 7 7 2 0.09 -11.47 17.68 o 8 7 2 7.59 24.36 12.67 o -7 8 2 244.43 270.38 28.08 o -6 8 2 652.65 693.44 41.82 o -5 8 2 341.78 362.81 42.62 o -4 8 2 453.41 455.12 52.57 o -3 8 2 248.95 294.71 27.30 o -2 8 2 100.06 123.99 24.31 o -1 8 2 1249.30 1133.52 48.99 o 0 8 2 97.75 128.59 18.52 o 1 8 2 1158.68 1077.22 96.13 o 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