#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228462.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228462_Fobs loop_ _publ_author_name 'Mu, Yi-Qiang' 'Zhao, Jun' 'Li, Cai' _publ_section_title ; Tetraaquabis[5-(3-pyridyl)tetrazolido-\kN^5^]zinc(II) tetrahydrate ; _journal_coeditor_code LH5162 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1667 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 85.942 _cell_angle_beta 65.075 _cell_angle_gamma 72.369 _cell_length_a 8.0930 _cell_length_b 8.5836 _cell_length_c 8.7082 _exptl_crystal_F_000 260.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file lh5162Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070519a_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 136.99 _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, -z' 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 11.10 11.11 0.47 o 3 0 0 3189.14 2993.66 61.80 o 4 0 0 409.92 465.22 13.95 o 5 0 0 10.09 8.96 0.65 o 6 0 0 7.30 7.18 0.71 o 7 0 0 49.95 54.13 2.12 o 8 0 0 44.91 43.36 1.92 o -8 1 0 9.34 9.26 0.98 o -7 1 0 57.44 58.81 2.32 o -6 1 0 27.31 29.12 1.38 o -5 1 0 98.43 104.30 3.33 o -4 1 0 307.61 329.75 10.07 o -3 1 0 601.15 609.05 12.60 o -2 1 0 110.10 107.60 2.30 o -1 1 0 2507.85 2319.33 47.83 o 0 1 0 1356.13 1250.67 35.70 o 1 1 0 1130.23 1108.98 31.43 o 2 1 0 2016.39 1864.73 52.63 o 3 1 0 421.62 414.09 7.15 o 4 1 0 1345.34 1375.02 22.20 o 6 1 0 243.34 252.18 7.47 o 7 1 0 725.01 695.47 19.94 o 8 1 0 70.41 70.11 2.63 o -7 2 0 174.20 180.71 5.76 o -6 2 0 320.23 342.76 10.14 o -5 2 0 4.19 4.86 0.56 o -4 2 0 11.44 9.02 0.83 o -3 2 0 1027.72 1016.13 20.93 o -2 2 0 156.86 206.81 4.98 o -1 2 0 3781.69 3354.53 162.85 o 0 2 0 35.98 45.94 1.05 o 1 2 0 2733.79 2498.15 50.79 o 2 2 0 12.99 14.44 0.28 o 3 2 0 1010.84 967.61 16.50 o 4 2 0 1119.31 1134.96 19.73 o 5 2 0 140.69 154.65 3.57 o 7 2 0 43.14 46.08 1.84 o 8 2 0 11.88 11.55 0.95 o -7 3 0 146.23 164.22 5.35 o -6 3 0 49.28 50.63 2.06 o -5 3 0 7.60 6.96 0.69 o -4 3 0 290.46 287.22 6.12 o -3 3 0 18.44 17.06 0.61 o -2 3 0 193.41 179.90 3.85 o -1 3 0 302.51 303.07 9.68 o 0 3 0 1129.84 1097.30 22.70 o 1 3 0 968.28 963.91 19.31 o 2 3 0 114.41 132.43 2.04 o 3 3 0 584.00 572.54 8.60 o 4 3 0 283.98 298.51 5.24 o 5 3 0 1.38 2.10 0.32 o 6 3 0 191.52 188.06 5.63 o 7 3 0 2.75 3.41 0.54 o -6 4 0 67.95 69.97 2.69 o -5 4 0 129.36 134.39 3.08 o -4 4 0 105.35 106.35 2.46 o -3 4 0 363.64 373.02 7.87 o -2 4 0 793.66 827.14 17.11 o -1 4 0 607.68 630.89 13.08 o 0 4 0 999.25 1000.66 28.15 o 1 4 0 54.33 51.82 0.85 o 2 4 0 658.93 651.55 9.72 o 3 4 0 294.57 296.65 4.50 o 4 4 0 73.30 61.89 1.05 o 5 4 0 257.37 253.39 4.51 o 6 4 0 25.67 26.15 1.22 o 7 4 0 83.51 80.06 1.67 o 8 4 0 48.55 50.08 1.99 o -5 5 0 85.91 86.99 2.16 o -4 5 0 75.76 83.22 2.03 o -3 5 0 181.99 185.37 4.07 o -2 5 0 3.93 4.63 0.34 o -1 5 0 1.76 1.42 0.24 o 0 5 0 206.20 208.82 3.21 o 1 5 0 985.89 970.82 16.69 o 2 5 0 748.79 781.17 11.69 o 3 5 0 392.34 418.82 6.33 o 4 5 0 1808.01 1854.61 27.64 o 5 5 0 835.10 832.49 14.40 o 6 5 0 541.54 532.35 9.30 o 7 5 0 104.63 106.46 2.18 o 8 5 0 0.82 0.46 0.51 o -5 6 0 1.90 2.87 0.64 o -4 6 0 88.27 93.05 3.26 o -3 6 0 113.89 118.56 4.00 o -2 6 0 21.91 22.10 1.12 o -1 6 0 136.66 132.56 4.68 o 0 6 0 172.58 167.28 3.64 o 1 6 0 116.80 117.43 1.86 o 2 6 0 459.77 474.22 7.15 o 3 6 0 672.81 709.25 10.61 o 4 6 0 198.62 203.88 3.19 o 5 6 0 283.37 277.29 4.94 o 6 6 0 474.66 478.06 8.40 o 7 6 0 44.48 45.41 1.12 o 8 6 0 104.60 101.50 2.12 o -4 7 0 99.29 108.56 3.81 o -3 7 0 128.13 126.58 4.29 o -2 7 0 339.92 351.46 10.99 o -1 7 0 59.12 60.95 2.28 o 0 7 0 16.95 17.54 0.98 o 1 7 0 103.50 102.34 3.49 o 2 7 0 5.86 5.27 0.81 o 3 7 0 61.41 64.72 1.36 o 4 7 0 34.87 34.35 1.58 o 5 7 0 2.26 2.59 0.46 o 6 7 0 170.35 169.87 3.18 o 7 7 0 344.64 339.55 6.81 o -3 8 0 148.92 149.04 5.04 o -2 8 0 105.43 96.23 3.42 o -1 8 0 67.18 69.78 2.64 o 0 8 0 212.74 210.33 6.79 o 1 8 0 7.80 6.13 0.69 o 2 8 0 16.74 19.36 1.19 o 3 8 0 227.46 243.51 7.80 o 4 8 0 16.03 16.93 0.70 o 5 8 0 32.22 32.21 1.10 o 6 8 0 75.83 77.83 2.10 o 7 8 0 66.60 67.88 1.99 o -1 9 0 64.61 70.42 2.76 o 0 9 0 78.84 76.13 2.90 o 1 9 0 104.03 102.66 3.67 o 2 9 0 86.23 86.48 3.19 o 3 9 0 35.26 37.26 1.78 o 4 9 0 179.77 188.95 6.28 o 6 9 0 5.84 6.78 0.59 o 2 10 0 1.00 1.19 0.72 o 3 10 0 24.69 24.39 1.52 o 4 10 0 59.69 64.73 2.69 o -3 -10 1 21.12 21.48 1.41 o -2 -10 1 24.45 27.20 1.55 o -5 -9 1 59.11 60.77 1.76 o -4 -9 1 29.86 32.13 1.11 o -3 -9 1 17.79 18.92 1.25 o -2 -9 1 27.39 29.75 1.52 o -1 -9 1 28.55 30.46 1.47 o 0 -9 1 48.92 49.04 2.02 o 1 -9 1 1.35 1.81 0.69 o -6 -8 1 7.95 8.19 0.65 o -5 -8 1 165.16 177.08 4.21 o -4 -8 1 125.62 137.62 3.33 o -3 -8 1 119.18 126.47 2.49 o -2 -8 1 354.55 359.46 11.22 o -1 -8 1 229.64 214.81 6.87 o 0 -8 1 210.68 204.75 6.61 o 1 -8 1 104.09 99.27 3.48 o 2 -8 1 48.94 47.68 1.99 o 3 -8 1 7.14 10.06 0.99 o -7 -7 1 17.72 19.72 0.96 o -6 -7 1 38.42 40.50 1.30 o -5 -7 1 335.97 319.75 7.23 o -4 -7 1 663.03 681.63 14.93 o -3 -7 1 524.27 539.36 9.68 o -2 -7 1 6.71 8.71 0.93 o -1 -7 1 246.99 246.76 4.52 o 0 -7 1 332.72 333.87 10.40 o 1 -7 1 26.16 25.52 1.25 o 2 -7 1 14.24 15.97 1.09 o 3 -7 1 38.37 40.89 1.81 o 4 -7 1 142.93 146.59 4.94 o -7 -6 1 76.52 76.24 2.73 o -6 -6 1 125.82 123.61 2.40 o -5 -6 1 75.93 80.58 2.14 o -4 -6 1 266.17 271.64 4.83 o -3 -6 1 86.47 82.76 1.38 o -2 -6 1 7.94 6.41 0.32 o -1 -6 1 150.05 151.71 2.82 o 0 -6 1 22.09 22.73 0.60 o 1 -6 1 50.08 50.49 1.91 o 2 -6 1 69.45 76.39 2.73 o 3 -6 1 354.23 360.17 11.23 o 4 -6 1 108.60 112.66 3.88 o 5 -6 1 11.80 13.47 1.07 o -8 -5 1 0.60 0.35 0.35 o -7 -5 1 190.66 191.20 3.59 o -6 -5 1 3.94 3.59 0.75 o -5 -5 1 287.18 280.05 5.00 o -4 -5 1 334.11 330.05 5.81 o -3 -5 1 560.58 587.95 8.84 o -2 -5 1 388.73 377.20 5.69 o -1 -5 1 226.38 225.69 3.45 o 0 -5 1 477.77 481.68 10.00 o 1 -5 1 249.39 252.17 7.25 o 2 -5 1 32.55 29.02 1.11 o 3 -5 1 12.68 13.09 0.58 o 4 -5 1 3.62 5.90 0.64 o 5 -5 1 9.80 11.30 0.96 o -8 -4 1 7.70 7.29 0.79 o -7 -4 1 16.43 17.83 0.66 o -6 -4 1 4.33 5.50 0.37 o -5 -4 1 178.27 169.22 5.05 o -4 -4 1 248.46 263.04 4.66 o -3 -4 1 1142.94 1160.59 20.60 o -2 -4 1 627.80 622.11 9.29 o -1 -4 1 126.42 120.53 1.87 o 0 -4 1 3902.99 3661.18 179.53 o 1 -4 1 22.87 16.27 0.97 o 2 -4 1 690.87 743.62 15.35 o 3 -4 1 154.43 143.92 3.16 o 4 -4 1 257.41 258.62 6.90 o 5 -4 1 7.96 9.05 1.18 o 6 -4 1 0.57 0.15 0.55 o -8 -3 1 8.48 8.15 0.85 o -7 -3 1 276.45 260.13 4.73 o -6 -3 1 648.15 640.30 11.13 o -5 -3 1 71.81 70.61 1.41 o -4 -3 1 66.71 65.32 2.26 o -3 -3 1 535.22 518.72 8.04 o -2 -3 1 96.45 117.28 1.83 o -1 -3 1 1157.60 1155.63 17.22 o 0 -3 1 1421.42 1392.15 28.81 o 1 -3 1 258.66 272.09 5.67 o 2 -3 1 1945.02 1842.21 38.02 o 3 -3 1 640.36 648.00 13.40 o 4 -3 1 590.15 609.76 12.67 o 5 -3 1 162.89 174.10 5.17 o 6 -3 1 52.10 59.04 2.23 o 7 -3 1 45.80 51.92 2.21 o -8 -2 1 241.55 238.09 7.35 o -7 -2 1 126.25 116.59 3.82 o -6 -2 1 153.71 158.47 3.89 o -5 -2 1 8.51 8.84 0.89 o -4 -2 1 52.57 45.03 1.17 o -3 -2 1 1413.19 1399.00 27.34 o -2 -2 1 766.67 817.02 13.99 o -1 -2 1 169.21 184.98 2.84 o 0 -2 1 3026.22 2620.03 318.35 o 1 -2 1 18767.28 10963.39 446.11 o 2 -2 1 169.92 176.69 3.72 o 3 -2 1 158.39 156.52 3.34 o 4 -2 1 1289.74 1354.38 27.82 o 5 -2 1 78.22 85.59 2.00 o 6 -2 1 87.69 93.14 3.13 o 7 -2 1 36.60 40.35 1.83 o -8 -1 1 13.08 12.36 1.07 o -7 -1 1 80.16 77.33 2.77 o -6 -1 1 137.00 132.81 4.21 o -5 -1 1 25.06 25.67 0.78 o -4 -1 1 1268.33 1265.04 21.61 o -3 -1 1 1425.00 1352.08 23.11 o -2 -1 1 964.44 954.55 16.30 o -1 -1 1 1211.45 1197.00 22.37 o 0 -1 1 3015.20 2628.03 78.71 o 1 -1 1 730.03 767.81 15.90 o 2 -1 1 3.58 3.53 0.22 o 3 -1 1 638.96 684.18 14.12 o 4 -1 1 116.09 125.33 2.72 o 5 -1 1 185.03 195.54 4.20 o 6 -1 1 58.73 60.84 2.16 o 7 -1 1 210.98 218.68 6.68 o 8 -1 1 290.90 293.65 8.90 o -7 0 1 266.77 256.84 7.82 o -6 0 1 191.37 188.04 5.79 o -5 0 1 289.74 303.86 8.91 o -4 0 1 3.44 7.21 0.38 o -3 0 1 147.05 124.27 2.81 o -2 0 1 2081.16 2091.60 45.31 o -1 0 1 207.33 230.23 5.07 o 1 0 1 196.66 204.32 5.81 o 2 0 1 2511.09 2459.74 57.77 o 3 0 1 1220.42 1305.36 52.47 o 4 0 1 339.40 373.22 9.81 o 5 0 1 272.94 291.64 6.15 o 6 0 1 71.92 77.02 2.57 o 7 0 1 145.37 141.81 4.47 o 8 0 1 7.01 7.48 0.83 o -7 1 1 175.91 179.95 5.75 o -6 1 1 135.01 142.77 4.58 o -4 1 1 1.80 2.63 0.41 o -3 1 1 200.59 143.55 4.45 o -2 1 1 319.04 325.85 12.03 o -1 1 1 231.57 236.56 7.20 o 0 1 1 983.31 1101.98 31.19 o 1 1 1 1198.45 1141.16 32.39 o 3 1 1 198.49 197.61 5.67 o 4 1 1 1536.87 1547.79 58.85 o 5 1 1 197.67 209.44 4.78 o 6 1 1 1.13 4.04 0.49 o 7 1 1 9.33 8.67 0.79 o 8 1 1 4.24 2.68 0.62 o -7 2 1 18.48 19.76 1.34 o -6 2 1 212.95 222.08 6.84 o -5 2 1 116.53 117.96 3.82 o -4 2 1 361.37 370.82 7.81 o -3 2 1 475.75 471.26 13.29 o -2 2 1 4.18 2.39 0.21 o -1 2 1 426.54 433.62 12.30 o 0 2 1 685.81 731.83 15.14 o 1 2 1 5.70 4.77 0.27 o 2 2 1 349.42 359.24 5.37 o 3 2 1 1307.98 1207.10 37.56 o 4 2 1 464.93 451.85 12.83 o 5 2 1 44.81 40.03 0.99 o 6 2 1 704.88 721.90 20.50 o 7 2 1 52.70 51.84 1.93 o 8 2 1 35.17 33.61 1.52 o 9 2 1 53.42 52.25 2.17 o -6 3 1 112.07 124.25 4.20 o -5 3 1 145.36 145.69 4.64 o -4 3 1 833.33 870.46 25.85 o -3 3 1 304.55 321.38 6.80 o -2 3 1 363.59 353.64 7.41 o -1 3 1 87.76 78.71 3.10 o 0 3 1 1.68 1.82 0.24 o 1 3 1 236.18 230.80 4.85 o 2 3 1 227.02 221.39 3.34 o 3 3 1 727.08 773.44 11.53 o 4 3 1 414.89 476.47 8.27 o 5 3 1 924.23 932.30 16.07 o 6 3 1 683.73 691.27 19.64 o 7 3 1 576.08 556.57 15.96 o 8 3 1 57.82 55.49 2.10 o 9 3 1 1.54 3.20 0.67 o -6 4 1 55.73 58.30 2.44 o -5 4 1 65.51 65.99 2.47 o -4 4 1 21.76 21.69 0.80 o -3 4 1 574.20 594.10 13.72 o -2 4 1 561.63 540.02 11.26 o 0 4 1 2417.35 2233.74 135.05 o 1 4 1 493.78 502.01 8.26 o 2 4 1 252.46 251.86 3.89 o 3 4 1 2445.39 2520.00 63.61 o 4 4 1 481.18 512.81 8.89 o 5 4 1 17.70 16.60 0.49 o 6 4 1 373.70 351.42 6.22 o 7 4 1 509.41 508.64 14.62 o 8 4 1 10.17 9.91 0.83 o 9 4 1 55.66 54.07 2.16 o -5 5 1 11.19 10.85 1.02 o -4 5 1 68.30 73.09 3.53 o -3 5 1 243.00 244.19 7.44 o -2 5 1 150.98 144.85 3.34 o -1 5 1 764.37 723.71 15.02 o 0 5 1 270.82 265.01 5.63 o 1 5 1 132.94 127.12 1.98 o 2 5 1 508.73 497.62 7.47 o 3 5 1 37.28 31.50 0.60 o 4 5 1 589.37 606.71 9.08 o 5 5 1 90.87 95.43 1.83 o 6 5 1 16.81 16.45 0.57 o 7 5 1 435.14 416.66 12.05 o 8 5 1 197.59 193.15 5.92 o -4 6 1 63.92 64.36 2.89 o -3 6 1 97.71 95.50 4.20 o -2 6 1 100.60 101.26 6.64 o -1 6 1 119.19 118.78 2.74 o 0 6 1 190.17 196.66 4.28 o 1 6 1 176.31 166.36 3.64 o 2 6 1 182.06 209.81 3.24 o 3 6 1 177.31 177.82 2.78 o 4 6 1 841.30 869.58 13.01 o 5 6 1 7.77 8.37 0.35 o 6 6 1 109.03 106.99 2.09 o 7 6 1 222.75 226.73 4.17 o 8 6 1 95.92 92.83 3.13 o -3 7 1 39.17 39.53 1.76 o -2 7 1 80.10 82.47 3.02 o -1 7 1 178.83 182.58 5.97 o 0 7 1 131.87 145.69 3.29 o 1 7 1 118.51 119.69 2.73 o 2 7 1 37.36 38.42 1.09 o 3 7 1 96.48 96.64 2.25 o 4 7 1 33.71 33.78 0.70 o 5 7 1 81.30 80.44 1.65 o 6 7 1 28.99 30.31 0.81 o 7 7 1 67.54 66.91 1.48 o 8 7 1 59.37 55.94 2.13 o -2 8 1 30.63 35.95 1.78 o -1 8 1 16.29 15.90 1.12 o 0 8 1 282.97 290.65 9.28 o 1 8 1 207.27 208.13 6.80 o 2 8 1 73.15 77.62 2.92 o 3 8 1 9.96 9.10 0.87 o 4 8 1 23.32 23.55 1.26 o 5 8 1 96.34 102.08 2.09 o 6 8 1 5.90 5.93 0.53 o 7 8 1 39.41 42.75 1.09 o -1 9 1 34.44 40.01 1.91 o 0 9 1 112.89 111.33 4.00 o 1 9 1 57.37 57.17 2.39 o 2 9 1 53.09 57.43 2.42 o 3 9 1 76.93 77.49 2.98 o 4 9 1 199.36 201.65 6.69 o 5 9 1 1.13 0.95 0.65 o 2 10 1 48.71 46.34 2.15 o 3 10 1 104.97 111.94 4.13 o 4 10 1 23.06 26.00 1.53 o -4 -9 2 397.75 397.27 8.95 o -3 -9 2 503.93 503.31 9.09 o -2 -9 2 178.01 171.88 5.66 o -1 -9 2 26.55 26.63 1.39 o 0 -9 2 115.35 103.27 3.62 o 1 -9 2 48.17 47.55 2.06 o -6 -8 2 9.01 9.70 0.72 o -5 -8 2 46.25 50.95 1.58 o -4 -8 2 80.46 81.44 2.16 o -3 -8 2 114.92 121.45 3.16 o -2 -8 2 64.14 64.99 1.41 o -1 -8 2 28.90 28.69 0.79 o 0 -8 2 234.41 221.97 7.11 o 1 -8 2 65.29 64.89 2.47 o 2 -8 2 21.99 22.58 1.34 o 3 -8 2 87.59 77.46 2.93 o -6 -7 2 96.02 90.49 2.40 o -5 -7 2 73.78 70.75 1.93 o -4 -7 2 191.20 187.24 4.39 o -3 -7 2 150.42 154.78 2.96 o -2 -7 2 37.28 38.87 0.94 o -1 -7 2 123.45 119.87 2.33 o 0 -7 2 261.53 258.95 4.76 o 2 -7 2 163.34 169.67 5.59 o 3 -7 2 92.91 96.12 3.45 o 4 -7 2 23.03 24.82 1.38 o -7 -6 2 39.73 37.35 1.30 o -6 -6 2 22.77 23.99 0.95 o -5 -6 2 8.04 8.68 0.61 o -4 -6 2 174.60 172.10 4.02 o -3 -6 2 189.15 183.33 4.91 o -2 -6 2 192.29 196.63 3.64 o -1 -6 2 53.62 47.92 1.06 o 0 -6 2 12.09 14.61 0.48 o 1 -6 2 572.38 628.99 19.24 o 2 -6 2 39.00 32.43 1.46 o 3 -6 2 105.75 98.23 3.46 o 4 -6 2 111.20 119.81 4.13 o 5 -6 2 35.74 36.58 1.72 o -7 -5 2 34.59 36.55 1.01 o -6 -5 2 413.14 383.92 9.58 o -5 -5 2 372.92 382.87 6.79 o -4 -5 2 333.25 350.47 6.19 o -3 -5 2 346.85 353.16 5.38 o -2 -5 2 168.00 169.78 2.64 o -1 -5 2 13.15 11.59 0.85 o 0 -5 2 649.79 640.16 19.49 o 1 -5 2 170.95 165.90 5.31 o 2 -5 2 1.09 0.82 0.39 o 3 -5 2 346.27 349.75 10.90 o 4 -5 2 93.86 92.81 3.27 o 5 -5 2 65.89 67.01 2.56 o 6 -5 2 34.49 36.62 1.76 o -7 -4 2 301.41 306.79 5.58 o -6 -4 2 46.68 46.52 1.10 o -5 -4 2 69.83 74.44 1.52 o -4 -4 2 51.92 50.59 1.08 o -3 -4 2 176.19 175.77 2.75 o -2 -4 2 1505.71 1579.51 23.52 o -1 -4 2 861.97 885.14 13.21 o 0 -4 2 631.94 664.97 20.18 o 1 -4 2 2347.17 2415.67 49.73 o 2 -4 2 3509.92 3277.49 67.61 o 3 -4 2 253.37 265.98 5.63 o 4 -4 2 80.61 78.15 1.86 o 5 -4 2 130.98 137.32 3.12 o 6 -4 2 9.10 9.67 0.97 o -7 -3 2 65.07 63.03 1.43 o -6 -3 2 76.19 76.24 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