#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/70/2227013.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_2227013_Fobs loop_ _publ_author_name 'Liu, Ti-Lou' 'Deng, Ji-Hua' 'Sun, Shuang-Jiao' _publ_section_title ; Tetraaquabis(tetrazolido-\kN^1^)magnesium ; _journal_coeditor_code NC2193 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m979 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.785 _cell_angle_gamma 90.000 _cell_length_a 5.7570 _cell_length_b 11.6379 _cell_length_c 6.9625 _exptl_crystal_F_000 244.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file nc2193Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' L910241m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 81.44 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 1 0 0 521.69 453.04 8.44 o 2 0 0 1053.57 1022.98 14.60 o 3 0 0 56.93 78.79 1.54 o 4 0 0 456.22 399.56 8.70 o 5 0 0 825.24 765.58 16.08 o 6 0 0 85.86 104.25 3.49 o 1 1 0 2487.35 2568.27 35.79 o 2 1 0 19.13 14.01 0.63 o 3 1 0 936.67 947.40 9.66 o 4 1 0 94.72 97.12 1.37 o 5 1 0 4.33 3.50 0.80 o 6 1 0 3.86 4.16 1.73 o 0 2 0 0.17 0.00 0.26 o 1 2 0 813.93 905.56 11.18 o 2 2 0 1308.84 1381.25 19.31 o 3 2 0 63.97 64.00 1.46 o 4 2 0 1500.28 1547.29 22.34 o 5 2 0 145.44 142.10 3.75 o 6 2 0 36.06 38.01 1.51 o 1 3 0 2327.34 2572.65 28.50 o 2 3 0 2.31 1.00 0.34 o 3 3 0 11.95 14.55 0.45 o 4 3 0 46.69 47.86 2.24 o 5 3 0 103.76 105.40 1.88 o 6 3 0 42.43 41.81 1.52 o 0 4 0 1390.83 1729.69 22.68 o 1 4 0 423.69 444.47 5.95 o 2 4 0 440.97 474.01 7.20 o 3 4 0 234.92 249.06 3.59 o 4 4 0 197.44 174.20 2.57 o 5 4 0 64.61 72.09 1.66 o 6 4 0 0.17 0.00 1.49 o 1 5 0 3904.72 4817.89 69.33 o 2 5 0 112.69 133.56 3.07 o 3 5 0 949.55 972.65 12.65 o 4 5 0 403.58 395.58 5.13 o 5 5 0 44.14 40.30 2.43 o 6 5 0 60.85 59.06 2.72 o 1 6 0 90.77 77.36 0.98 o 2 6 0 20.16 18.12 0.61 o 3 6 0 11.50 9.21 0.88 o 4 6 0 17.74 18.56 1.32 o 5 6 0 206.51 193.27 4.20 o 6 6 0 47.17 45.75 1.80 o 1 7 0 81.14 86.20 1.18 o 2 7 0 159.14 172.45 2.44 o 3 7 0 749.58 720.66 10.94 o 4 7 0 15.50 11.83 1.10 o 5 7 0 222.87 222.05 4.28 o 0 8 0 367.61 529.42 7.90 o 1 8 0 493.46 574.18 5.48 o 2 8 0 206.15 216.12 3.14 o 3 8 0 272.37 267.64 4.70 o 4 8 0 246.58 244.57 4.53 o 5 8 0 11.15 9.08 1.29 o 1 9 0 223.72 261.07 3.12 o 3 9 0 70.62 64.52 1.87 o 4 9 0 83.83 86.85 2.34 o 5 9 0 2.14 2.98 1.22 o 0 10 0 6.95 7.58 1.28 o 1 10 0 7.77 4.81 1.00 o 2 10 0 1260.88 1195.52 75.98 o 3 10 0 299.43 302.44 5.36 o 4 10 0 103.43 96.52 5.23 o 1 11 0 1.94 2.00 1.46 o 2 11 0 91.21 97.27 3.62 o 3 11 0 134.10 135.48 3.05 o 4 11 0 1.22 1.79 1.33 o 2 12 0 228.55 200.45 5.91 o 3 12 0 58.48 55.28 2.93 o -6 1 1 141.07 139.98 2.95 o -5 1 1 63.80 60.59 1.65 o -4 1 1 24.58 18.19 0.71 o -3 1 1 171.39 159.40 2.19 o -2 1 1 234.19 210.53 2.66 o -1 1 1 524.81 499.43 5.88 o 0 1 1 634.98 613.33 7.24 o 1 1 1 321.90 322.18 3.87 o 2 1 1 130.50 130.60 3.60 o 3 1 1 128.31 104.61 1.39 o 4 1 1 32.85 28.09 0.81 o 5 1 1 171.16 164.26 3.11 o 6 1 1 66.85 72.35 2.02 o -6 2 1 8.76 13.76 1.69 o -5 2 1 306.03 286.31 4.78 o -4 2 1 21.33 18.29 0.81 o -3 2 1 115.32 123.37 1.81 o -2 2 1 3.57 3.01 0.30 o -1 2 1 135.31 135.84 2.19 o 0 2 1 1.00 1.02 0.25 o 1 2 1 71.41 72.89 1.61 o 2 2 1 12.98 12.32 0.44 o 3 2 1 261.23 281.88 3.40 o 4 2 1 22.83 20.35 0.65 o 5 2 1 254.35 239.72 4.16 o 6 2 1 1.10 1.71 1.05 o -6 3 1 43.74 39.04 1.49 o -5 3 1 145.45 139.45 2.28 o -4 3 1 741.10 717.23 8.70 o -3 3 1 157.31 145.19 2.52 o -2 3 1 273.73 253.04 2.79 o -1 3 1 333.55 341.48 3.20 o 0 3 1 922.56 1157.05 16.49 o 1 3 1 274.19 276.31 4.25 o 2 3 1 118.95 95.32 1.42 o 3 3 1 298.69 284.15 3.69 o 4 3 1 1059.12 1001.16 13.08 o 5 3 1 3.42 4.81 0.88 o 6 3 1 9.30 8.90 1.80 o -6 4 1 0.00 0.00 0.99 o -5 4 1 242.73 231.75 3.36 o -4 4 1 0.00 0.00 0.50 o -3 4 1 30.26 27.20 0.76 o -2 4 1 65.62 67.18 1.00 o -1 4 1 142.85 168.26 1.71 o 0 4 1 10.42 11.84 0.84 o 1 4 1 427.97 528.93 9.52 o 2 4 1 0.17 0.00 0.41 o 3 4 1 1.16 0.25 0.39 o 4 4 1 99.80 91.63 1.64 o 5 4 1 133.52 116.85 2.64 o 6 4 1 20.39 19.91 1.90 o -6 5 1 257.99 251.09 6.60 o -5 5 1 106.10 108.30 1.99 o -4 5 1 39.27 39.05 1.04 o -3 5 1 67.92 61.76 1.19 o -2 5 1 5.57 12.28 0.46 o -1 5 1 404.77 446.90 3.83 o 0 5 1 389.78 435.24 15.37 o 1 5 1 101.45 96.65 2.14 o 2 5 1 12.65 18.78 0.84 o 3 5 1 141.79 135.64 2.04 o 4 5 1 9.92 9.86 0.98 o 5 5 1 263.17 262.05 9.38 o 6 5 1 58.13 51.23 1.90 o -6 6 1 8.68 11.51 1.93 o -5 6 1 74.58 74.41 2.32 o -4 6 1 0.98 0.62 0.58 o -3 6 1 164.28 177.48 2.58 o -2 6 1 4.30 4.35 0.77 o -1 6 1 2.71 1.34 0.33 o 0 6 1 0.47 0.00 0.26 o 1 6 1 49.87 56.48 1.39 o 2 6 1 32.08 36.82 1.17 o 3 6 1 17.01 15.58 0.95 o 4 6 1 17.07 15.02 1.05 o 5 6 1 78.09 71.41 2.09 o -5 7 1 16.70 17.60 1.35 o -4 7 1 0.04 0.02 0.81 o -3 7 1 152.47 152.84 2.06 o -2 7 1 959.11 1041.31 12.66 o -1 7 1 320.31 377.32 3.65 o 0 7 1 210.30 260.54 2.97 o 1 7 1 332.07 378.52 5.99 o 2 7 1 1059.92 1136.32 16.66 o 3 7 1 61.29 56.35 3.43 o 4 7 1 24.11 26.01 1.29 o 5 7 1 0.46 0.05 1.06 o -5 8 1 1.14 1.18 3.45 o -4 8 1 7.91 4.81 0.99 o -3 8 1 305.78 307.34 4.30 o -2 8 1 2.06 1.10 0.54 o -1 8 1 2.49 1.46 0.37 o 0 8 1 0.26 0.15 0.35 o 1 8 1 25.16 28.93 2.73 o 2 8 1 85.69 80.34 1.96 o 3 8 1 260.15 250.28 8.14 o 4 8 1 0.07 0.04 0.98 o 5 8 1 4.51 3.60 1.23 o -5 9 1 45.48 43.84 1.88 o -4 9 1 215.25 204.84 5.06 o -3 9 1 138.97 137.20 2.41 o -2 9 1 103.78 103.50 1.90 o -1 9 1 8.78 8.67 1.26 o 0 9 1 111.36 121.52 1.72 o 1 9 1 28.98 28.00 1.13 o 2 9 1 72.46 76.41 1.98 o 3 9 1 282.86 276.24 4.97 o 4 9 1 78.28 62.62 2.01 o -4 10 1 2.36 0.81 1.28 o -2 10 1 109.17 113.93 3.72 o -1 10 1 302.60 308.98 7.48 o 0 10 1 39.21 39.84 1.11 o 1 10 1 202.16 206.23 3.80 o 2 10 1 27.71 23.62 1.24 o 3 10 1 14.23 11.14 1.27 o 4 10 1 3.85 2.89 1.17 o -4 11 1 2.45 3.87 1.30 o -3 11 1 34.70 34.33 2.34 o -2 11 1 30.63 27.18 1.98 o -1 11 1 317.08 350.29 8.46 o 1 11 1 146.80 155.40 2.57 o 2 11 1 84.20 79.82 2.18 o 3 11 1 29.16 33.07 1.64 o -2 12 1 21.65 21.55 2.01 o -1 12 1 170.48 181.50 5.20 o 0 12 1 0.73 0.24 1.16 o 1 12 1 139.29 156.69 4.86 o 2 12 1 15.94 15.12 1.94 o 3 12 1 3.37 1.39 1.16 o -2 13 1 134.05 132.72 4.49 o -1 13 1 2.03 4.04 1.60 o 1 13 1 42.78 45.24 2.59 o 2 13 1 113.33 108.34 4.13 o -6 0 2 43.56 42.90 2.15 o -5 0 2 7.24 7.67 1.23 o -4 0 2 341.50 351.09 7.81 o -3 0 2 1523.04 1387.73 27.75 o -2 0 2 552.20 484.73 7.07 o -1 0 2 1374.65 1366.26 29.32 o 1 0 2 371.88 340.12 7.10 o 2 0 2 3508.75 3414.93 48.07 o 3 0 2 126.61 154.41 2.75 o 4 0 2 2.13 0.85 0.65 o 5 0 2 52.85 50.38 1.58 o 6 0 2 62.67 70.44 2.93 o -6 1 2 99.13 103.03 2.42 o -5 1 2 23.70 22.98 1.10 o -4 1 2 8.72 5.34 0.54 o -3 1 2 44.65 50.42 1.21 o -2 1 2 223.70 228.14 2.49 o -1 1 2 6632.49 6489.70 90.47 o 0 1 2 2495.52 2488.29 34.59 o 1 1 2 533.07 550.62 7.39 o 2 1 2 125.33 148.63 2.17 o 3 1 2 3.44 3.69 0.48 o 4 1 2 113.71 113.98 1.90 o 5 1 2 193.28 195.88 2.99 o 6 1 2 0.00 0.78 1.12 o -6 2 2 143.48 158.20 3.24 o -5 2 2 15.89 14.27 0.96 o -4 2 2 280.91 271.67 3.64 o -3 2 2 449.62 407.02 5.04 o -2 2 2 2702.85 2646.03 30.19 o -1 2 2 1014.70 991.61 12.96 o 0 2 2 3881.41 4061.27 57.08 o 1 2 2 1314.41 1308.70 18.68 o 2 2 2 524.29 480.06 5.84 o 3 2 2 674.22 670.41 8.11 o 4 2 2 40.42 35.38 0.85 o 5 2 2 31.32 33.37 1.09 o 6 2 2 255.72 309.72 7.83 o -6 3 2 22.86 20.96 1.28 o -5 3 2 32.86 38.09 1.36 o -4 3 2 356.67 368.20 4.78 o -3 3 2 738.61 748.38 8.94 o -2 3 2 430.46 464.59 5.63 o -1 3 2 77.36 80.27 1.02 o 0 3 2 17.54 15.93 0.59 o 1 3 2 1326.46 1492.91 21.30 o 2 3 2 161.85 154.45 2.76 o 3 3 2 771.17 800.42 9.60 o 4 3 2 0.58 0.33 0.46 o 5 3 2 8.87 7.33 1.60 o 6 3 2 6.98 12.88 2.03 o -6 4 2 25.65 26.38 1.39 o -5 4 2 3.34 3.36 0.91 o -4 4 2 0.31 1.59 1.30 o -3 4 2 1188.77 1184.96 12.10 o -2 4 2 1404.87 1475.96 20.98 o -1 4 2 23.85 22.58 0.64 o 0 4 2 35.94 45.65 1.09 o 1 4 2 638.20 710.44 11.68 o 2 4 2 2365.91 2481.39 35.25 o 3 4 2 159.20 136.51 2.05 o 4 4 2 1.43 0.46 0.75 o 5 4 2 8.06 8.31 1.16 o -6 5 2 52.58 57.18 1.89 o -5 5 2 105.07 108.00 2.48 o -4 5 2 16.88 14.09 0.77 o -3 5 2 32.63 32.19 0.88 o -2 5 2 74.93 81.70 1.36 o -1 5 2 58.18 52.99 0.93 o 0 5 2 1.53 0.08 0.37 o 1 5 2 78.58 88.81 1.85 o 2 5 2 15.36 16.45 1.34 o 3 5 2 58.35 48.53 1.47 o 4 5 2 69.91 64.06 1.84 o 5 5 2 95.58 105.76 2.62 o -6 6 2 120.29 131.89 2.96 o -5 6 2 170.79 164.82 2.69 o -4 6 2 1.91 3.39 0.95 o -3 6 2 46.86 41.74 1.02 o -2 6 2 8.74 9.93 0.56 o -1 6 2 677.96 733.58 7.56 o 0 6 2 1119.84 1327.85 19.10 o 1 6 2 0.37 0.55 0.50 o 2 6 2 47.09 38.47 1.29 o 3 6 2 7.37 5.34 0.95 o 4 6 2 96.88 83.78 2.20 o 5 6 2 151.33 154.40 3.38 o -5 7 2 46.25 46.60 1.84 o -4 7 2 140.31 147.86 2.43 o -3 7 2 44.53 48.49 1.14 o -2 7 2 101.44 100.28 1.66 o -1 7 2 1301.33 1462.39 17.16 o 0 7 2 602.50 701.85 8.55 o 1 7 2 392.68 418.69 6.61 o 2 7 2 3.45 3.92 1.21 o 3 7 2 101.56 106.30 2.45 o 4 7 2 199.40 201.04 3.98 o 5 7 2 52.30 53.42 1.94 o -5 8 2 126.14 134.04 3.14 o -4 8 2 662.14 657.34 10.46 o -3 8 2 46.71 42.46 1.35 o -2 8 2 90.41 102.72 2.17 o -1 8 2 211.89 210.80 3.67 o 0 8 2 225.84 231.72 4.59 o 1 8 2 316.38 359.73 5.88 o 2 8 2 133.09 127.81 2.74 o 3 8 2 526.21 512.87 8.30 o 4 8 2 275.60 276.99 5.16 o -5 9 2 155.97 167.00 5.03 o -4 9 2 117.26 124.98 3.92 o -3 9 2 212.48 208.94 3.93 o -2 9 2 283.60 286.42 4.87 o -1 9 2 1.26 2.34 1.48 o 0 9 2 55.41 63.29 1.37 o 1 9 2 478.80 506.47 6.55 o 2 9 2 17.85 15.09 1.09 o 3 9 2 351.02 350.70 6.11 o 4 9 2 66.69 68.61 2.20 o -4 10 2 3.17 0.96 1.62 o -3 10 2 134.96 142.00 4.50 o -2 10 2 2.13 0.47 1.18 o -1 10 2 297.27 320.20 4.40 o 0 10 2 513.04 539.61 6.92 o 1 10 2 1.67 0.27 0.64 o 2 10 2 186.00 194.72 3.85 o 3 10 2 0.46 0.00 1.00 o 4 10 2 188.75 197.89 4.22 o -3 11 2 7.15 7.93 1.80 o -2 11 2 88.73 85.15 3.28 o -1 11 2 57.29 54.93 2.56 o 0 11 2 38.82 33.60 1.64 o 1 11 2 69.57 73.58 1.68 o 2 11 2 0.24 0.00 0.97 o 3 11 2 23.83 21.73 1.48 o -3 12 2 58.08 58.82 3.00 o -2 12 2 1.76 0.03 1.39 o -1 12 2 201.77 202.24 5.73 o 0 12 2 275.33 287.51 5.22 o 1 12 2 71.03 65.60 1.67 o 2 12 2 109.94 115.79 2.90 o -1 13 2 58.51 48.47 2.65 o 0 13 2 18.51 17.44 2.47 o 1 13 2 6.28 6.06 1.69 o -6 1 3 159.34 169.86 3.45 o -5 1 3 11.29 8.56 0.99 o -4 1 3 5.62 4.02 0.72 o -3 1 3 547.39 529.26 6.46 o -2 1 3 769.99 763.85 7.79 o -1 1 3 0.49 0.00 0.32 o 0 1 3 10.66 15.16 0.87 o 1 1 3 738.17 725.89 8.60 o 2 1 3 892.30 887.76 10.70 o 3 1 3 1.46 0.97 0.42 o 4 1 3 33.73 28.30 0.83 o 5 1 3 119.48 119.24 1.90 o -6 2 3 31.23 32.40 2.10 o -5 2 3 61.51 57.65 1.65 o -4 2 3 1.47 2.80 0.71 o -3 2 3 0.31 0.30 0.40 o -2 2 3 82.25 77.53 1.29 o -1 2 3 4.28 1.66 0.95 o 0 2 3 67.42 56.84 1.22 o 1 2 3 71.32 67.27 1.13 o 2 2 3 2.82 4.49 0.65 o 3 2 3 7.82 8.41 0.65 o 4 2 3 138.84 126.16 1.84 o 5 2 3 10.58 11.93 2.81 o -6 3 3 17.38 15.98 1.40 o -5 3 3 172.05 173.27 3.33 o -4 3 3 167.97 170.83 2.57 o -3 3 3 453.95 437.06 5.47 o -2 3 3 311.89 294.64 5.00 o -1 3 3 30.80 21.85 0.76 o 0 3 3 57.96 46.39 2.62 o 1 3 3 485.54 476.49 7.23 o 2 3 3 377.79 371.42 5.91 o 3 3 3 377.45 368.64 6.01 o 4 3 3 152.68 146.06 2.44 o 5 3 3 2.35 1.11 1.04 o -6 4 3 133.83 142.88 3.13 o -5 4 3 134.18 130.76 2.75 o -4 4 3 76.26 67.54 1.41 o -3 4 3 9.73 7.71 1.30 o -2 4 3 12.16 10.97 0.54 o -1 4 3 220.90 227.35 2.57 o 0 4 3 35.98 37.04 1.02 o 1 4 3 35.92 35.16 2.45 o 2 4 3 36.21 34.40 1.18 o 3 4 3 207.66 197.90 3.67 o 4 4 3 255.49 244.14 4.49 o 5 4 3 136.24 135.62 3.10 o -6 5 3 235.96 245.03 4.56 o -5 5 3 8.05 8.79 1.48 o -4 5 3 128.13 134.45 2.22 o -3 5 3 12.17 9.52 1.62 o -2 5 3 42.70 38.62 0.91 o -1 5 3 219.96 200.80 2.68 o 0 5 3 262.98 257.96 4.21 o 1 5 3 22.59 19.30 0.89 o 2 5 3 38.15 37.11 1.27 o 3 5 3 6.33 6.53 0.93 o 4 5 3 8.08 8.42 1.10 o 5 5 3 252.52 259.16 7.91 o -5 6 3 0.17 0.48 1.39 o -4 6 3 163.33 163.03 2.58 o -3 6 3 290.66 297.39 4.98 o -2 6 3 266.27 254.82 3.42 o -1 6 3 123.62 119.22 1.88 o 0 6 3 242.98 256.96 4.29 o 1 6 3 560.84 601.69 9.19 o 2 6 3 202.75 211.77 4.46 o 3 6 3 200.32 196.00 3.79 o 4 6 3 55.74 51.78 1.78 o 5 6 3 56.15 59.85 2.08 o -5 7 3 28.37 32.56 1.46 o -4 7 3 0.02 0.00 0.69 o -3 7 3 229.70 238.14 3.38 o -2 7 3 210.46 207.04 2.92 o -1 7 3 299.34 305.83 4.09 o 0 7 3 286.07 322.21 7.06 o 1 7 3 422.90 455.66 7.25 o 2 7 3 246.99 253.17 4.53 o 3 7 3 32.41 34.93 1.45 o 4 7 3 65.39 68.18 2.09 o -5 8 3 2.16 2.26 1.21 o -4 8 3 0.73 0.32 0.76 o -3 8 3 62.78 62.35 1.39 o -2 8 3 113.39 113.22 2.48 o -1 8 3 134.32 136.47 2.20 o 0 8 3 60.09 57.24 1.30 o 1 8 3 26.94 26.39 1.21 o 2 8 3 50.86 50.44 1.93 o 3 8 3 3.48 4.28 1.62 o 4 8 3 13.33 14.91 1.44 o -4 9 3 316.99 306.61 5.58 o -3 9 3 12.61 12.38 1.08 o -2 9 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