#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:10:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181149 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/28/2222860.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_2222860_Fobs loop_ _publ_author_name 'Wang, Bo' _publ_section_title ; Aquachloridobis[5-(2-pyridyl)-1H-tetrazolato-\kN^1^]iron(III) ; _journal_coeditor_code RZ2339 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m861 _journal_volume 65 _journal_year 2009 _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 113.853 _cell_angle_gamma 90.000 _cell_length_a 17.0721 _cell_length_b 7.1905 _cell_length_c 14.2916 _exptl_crystal_F_000 812.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file rz2339Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.05 _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 3 0 0 735.48 787.71 18.83 o 4 0 0 43313.26 41238.61 546.47 o 5 0 0 1325.78 1251.88 39.69 o 6 0 0 42490.31 41790.42 559.18 o 7 0 0 3148.02 3186.10 48.84 o 8 0 0 22201.31 22716.76 351.69 o 9 0 0 1472.91 1475.75 28.99 o 10 0 0 10555.25 10662.89 187.91 o 11 0 0 1643.22 1614.23 35.63 o 12 0 0 1954.86 1918.13 42.58 o 13 0 0 698.00 701.58 21.48 o 14 0 0 52.11 76.69 8.46 o 15 0 0 849.46 842.02 28.41 o 16 0 0 1070.53 1063.59 34.05 o 17 0 0 411.21 406.85 36.51 o 18 0 0 106.29 122.78 17.73 o 19 0 0 321.69 355.54 47.72 o 20 0 0 76.15 110.24 28.63 o 1 1 0 6412.31 6303.63 74.42 o 2 1 0 283.96 280.96 4.32 o 3 1 0 210.75 241.56 3.77 o 4 1 0 5.43 9.14 2.92 o 5 1 0 3225.57 3199.91 31.68 o 6 1 0 573.18 604.60 11.51 o 7 1 0 557.75 625.03 9.79 o 8 1 0 22.43 19.81 2.88 o 9 1 0 48.02 50.38 4.42 o 10 1 0 199.94 200.85 6.16 o 11 1 0 163.92 141.68 5.88 o 12 1 0 45.96 48.93 4.53 o 13 1 0 292.62 287.03 9.53 o 14 1 0 573.23 506.95 13.95 o 15 1 0 626.36 561.67 15.47 o 16 1 0 144.54 132.31 9.09 o 17 1 0 116.00 144.66 10.35 o 18 1 0 131.72 107.48 24.50 o 19 1 0 14.65 16.52 13.33 o 20 1 0 75.99 86.03 23.62 o 0 2 0 1010.32 902.99 36.88 o 1 2 0 228.79 256.73 8.02 o 2 2 0 159.94 132.06 6.95 o 3 2 0 631.64 640.88 14.40 o 4 2 0 9.41 26.82 2.48 o 5 2 0 276.66 296.90 5.75 o 6 2 0 1776.52 1741.96 22.26 o 7 2 0 793.31 839.37 14.37 o 8 2 0 323.77 283.93 6.95 o 9 2 0 61.20 54.55 3.79 o 10 2 0 1506.80 1472.22 24.74 o 11 2 0 0.59 1.49 2.76 o 12 2 0 100.92 86.70 7.52 o 13 2 0 111.28 111.94 11.10 o 14 2 0 2257.66 2111.99 41.78 o 15 2 0 585.33 564.45 22.60 o 16 2 0 507.38 478.84 21.32 o 17 2 0 105.78 127.85 14.86 o 18 2 0 172.88 159.12 12.93 o 19 2 0 47.14 58.97 12.59 o 1 3 0 1335.65 1178.42 22.43 o 2 3 0 1191.17 1313.69 17.18 o 3 3 0 1505.89 1448.27 18.70 o 4 3 0 738.06 746.65 14.37 o 5 3 0 26.72 7.91 2.60 o 6 3 0 1934.08 2209.85 31.82 o 7 3 0 2074.86 2046.12 30.87 o 8 3 0 3139.94 3227.03 60.42 o 9 3 0 1601.22 1561.77 27.51 o 10 3 0 749.13 712.63 16.20 o 11 3 0 173.04 155.13 7.29 o 12 3 0 1230.17 1129.75 21.47 o 13 3 0 1168.80 1180.35 29.11 o 14 3 0 310.11 358.38 18.84 o 15 3 0 311.19 302.07 17.25 o 16 3 0 507.72 480.87 21.52 o 17 3 0 122.23 128.07 14.03 o 18 3 0 165.75 192.76 15.60 o 19 3 0 15.84 10.60 9.38 o 0 4 0 11043.85 10959.26 441.68 o 1 4 0 0.07 6.83 4.67 o 2 4 0 5495.39 5172.67 94.23 o 3 4 0 1017.41 1114.08 24.69 o 4 4 0 7461.84 7090.49 110.37 o 5 4 0 87.64 90.89 5.19 o 6 4 0 2501.89 2373.38 33.92 o 7 4 0 38.16 33.64 4.34 o 8 4 0 5619.21 5503.91 87.55 o 9 4 0 200.00 200.00 8.79 o 10 4 0 2118.51 2085.85 43.78 o 11 4 0 25.40 54.53 8.89 o 12 4 0 1337.95 1295.77 31.42 o 13 4 0 130.68 149.62 14.10 o 14 4 0 705.49 778.41 29.64 o 15 4 0 178.74 178.63 13.95 o 16 4 0 368.64 407.88 21.37 o 17 4 0 91.98 94.94 12.30 o 18 4 0 253.44 246.19 18.84 o 1 5 0 206.69 242.40 7.30 o 2 5 0 4.84 10.71 3.37 o 3 5 0 1.51 9.31 4.61 o 4 5 0 0.06 5.40 5.10 o 5 5 0 1.88 1.20 2.99 o 6 5 0 3.53 5.81 3.10 o 7 5 0 524.10 524.40 12.42 o 8 5 0 0.18 8.83 5.16 o 9 5 0 176.23 172.89 9.09 o 10 5 0 261.81 260.06 10.58 o 11 5 0 19.87 22.22 6.48 o 12 5 0 84.19 106.74 11.50 o 13 5 0 71.30 82.16 11.87 o 14 5 0 23.45 21.86 8.09 o 15 5 0 225.95 228.51 15.84 o 16 5 0 1.37 7.50 7.28 o 17 5 0 27.25 40.55 10.81 o 0 6 0 152.24 147.53 13.40 o 1 6 0 1.31 0.78 2.69 o 2 6 0 52.14 44.69 4.77 o 3 6 0 757.46 745.43 16.38 o 4 6 0 189.39 187.51 7.49 o 5 6 0 1.19 -2.92 2.92 o 6 6 0 9.17 12.46 4.01 o 7 6 0 356.96 346.51 11.46 o 8 6 0 43.00 48.13 5.60 o 9 6 0 236.95 246.27 10.37 o 10 6 0 252.34 246.61 14.49 o 11 6 0 13.06 19.49 6.71 o 12 6 0 110.19 150.94 12.75 o 13 6 0 2.34 5.52 6.45 o 14 6 0 30.15 40.25 10.26 o 15 6 0 1.82 16.77 10.56 o 1 7 0 1749.94 1779.44 61.44 o 2 7 0 287.55 320.14 16.16 o 3 7 0 719.79 754.69 33.48 o 4 7 0 95.64 114.81 16.13 o 5 7 0 1569.38 1608.11 46.14 o 6 7 0 668.03 657.12 26.39 o 7 7 0 1601.82 1476.70 50.32 o 8 7 0 585.96 552.00 22.57 o 9 7 0 676.85 733.78 49.44 o 10 7 0 97.23 106.44 18.86 o 11 7 0 1183.31 1201.51 88.29 o 12 7 0 119.41 115.16 21.78 o 13 7 0 613.51 613.77 50.25 o 0 8 0 447.22 510.69 76.60 o 1 8 0 94.40 107.34 15.56 o 2 8 0 771.45 782.56 33.96 o 3 8 0 46.02 51.45 11.05 o 4 8 0 545.11 556.94 26.17 o 5 8 0 50.54 73.64 10.75 o 6 8 0 117.99 123.02 15.64 o 7 8 0 1.98 -15.27 18.61 o 8 8 0 572.36 491.55 55.36 o 9 8 0 17.40 16.07 13.59 o 10 8 0 499.84 481.50 46.33 o 1 9 0 18.79 22.27 8.49 o 2 9 0 13.27 16.35 8.44 o 3 9 0 54.72 57.02 10.83 o 4 9 0 24.67 37.24 14.95 o 5 9 0 1.88 0.21 10.29 o -20 1 1 167.69 173.39 23.99 o -19 1 1 189.47 162.28 17.91 o -18 1 1 129.89 143.16 12.94 o -17 1 1 1173.75 1142.99 30.98 o -16 1 1 512.76 480.94 17.70 o -15 1 1 3139.33 2967.58 60.48 o -14 1 1 527.44 524.05 13.10 o -13 1 1 1345.91 1322.31 23.30 o -12 1 1 693.99 658.69 13.22 o -11 1 1 1733.78 1710.15 25.29 o -10 1 1 644.25 638.21 11.08 o -9 1 1 735.92 574.04 9.26 o -8 1 1 327.14 336.08 6.29 o -7 1 1 19037.92 19196.98 185.24 o -6 1 1 516.51 499.95 7.73 o -5 1 1 3240.69 3165.05 46.78 o -4 1 1 912.21 895.63 10.71 o -3 1 1 621.12 677.93 9.08 o -2 1 1 424.81 447.05 3.54 o -1 1 1 23241.15 21812.18 148.88 o 0 1 1 46.79 69.26 1.80 o 1 1 1 2881.40 3000.35 22.29 o 2 1 1 1298.50 1316.34 17.23 o 3 1 1 13321.30 12977.62 95.96 o 4 1 1 230.48 218.61 4.62 o 5 1 1 8952.22 8564.27 78.91 o 6 1 1 413.39 385.48 6.85 o 7 1 1 6163.01 6200.72 76.87 o 8 1 1 287.88 297.12 6.59 o 9 1 1 2460.09 2351.84 31.49 o 10 1 1 694.09 716.61 15.61 o 11 1 1 3634.84 3719.00 79.97 o 12 1 1 595.64 607.23 15.28 o 13 1 1 1791.25 1850.80 37.72 o 14 1 1 272.85 258.95 10.68 o 15 1 1 1678.35 1531.40 36.04 o 16 1 1 131.05 129.02 10.91 o 17 1 1 121.38 162.80 13.86 o 18 1 1 131.08 127.50 21.76 o 19 1 1 198.47 185.86 26.49 o -20 2 1 76.41 99.57 15.23 o -19 2 1 8.30 2.37 7.76 o -18 2 1 0.70 11.13 7.07 o -17 2 1 13.46 8.16 5.29 o -16 2 1 291.00 296.39 22.86 o -15 2 1 7.62 2.80 4.48 o -14 2 1 799.89 821.84 22.39 o -13 2 1 18.21 13.98 3.12 o -12 2 1 76.47 92.33 4.80 o -11 2 1 106.59 95.96 4.91 o -10 2 1 21.39 42.23 3.20 o -9 2 1 70.50 82.33 3.59 o -8 2 1 1217.42 1304.71 16.64 o -7 2 1 251.90 256.32 6.23 o -6 2 1 1103.94 1216.17 16.24 o -5 2 1 446.27 422.97 6.01 o -4 2 1 452.23 481.33 6.18 o -3 2 1 403.08 431.57 8.88 o -2 2 1 2324.62 2475.97 62.38 o -1 2 1 1709.19 1751.75 22.30 o 0 2 1 344.68 358.96 9.36 o 1 2 1 1135.41 1113.06 11.54 o 2 2 1 24.66 23.93 2.05 o 3 2 1 0.03 4.42 1.47 o 4 2 1 588.05 609.28 7.70 o 5 2 1 17.35 17.66 2.74 o 6 2 1 53.24 59.03 2.99 o 7 2 1 57.83 53.06 3.50 o 8 2 1 528.28 608.79 11.86 o 9 2 1 58.42 77.38 4.27 o 10 2 1 176.76 172.26 9.89 o 11 2 1 307.64 318.34 9.78 o 12 2 1 173.02 182.65 7.79 o 13 2 1 44.92 50.04 5.34 o 14 2 1 31.81 29.32 4.85 o 15 2 1 59.95 53.68 8.17 o 16 2 1 0.73 -1.47 5.12 o 17 2 1 7.15 0.50 6.41 o 18 2 1 1.34 -3.22 5.99 o 19 2 1 7.37 21.33 13.93 o -19 3 1 68.95 166.10 83.47 o -18 3 1 21.70 17.22 7.74 o -17 3 1 166.81 174.41 13.87 o -16 3 1 78.29 89.40 8.88 o -15 3 1 1844.97 1807.27 44.01 o -14 3 1 11.36 31.21 7.46 o -13 3 1 51.41 67.09 7.04 o -12 3 1 350.06 336.66 12.91 o -11 3 1 2179.54 2180.21 37.31 o -10 3 1 29.16 39.17 3.99 o -9 3 1 1916.02 1941.82 27.97 o -8 3 1 80.28 84.85 4.28 o -7 3 1 666.42 516.76 9.29 o -6 3 1 264.98 276.34 6.37 o -5 3 1 2137.95 1972.46 23.87 o -4 3 1 171.90 198.63 4.75 o -3 3 1 3622.60 3535.56 64.64 o -2 3 1 213.07 233.00 4.52 o -1 3 1 1899.46 1641.72 23.86 o 0 3 1 700.71 671.26 15.86 o 1 3 1 6361.68 6399.06 77.33 o 2 3 1 463.15 433.83 8.16 o 3 3 1 2112.52 1911.59 34.24 o 4 3 1 28.26 57.24 4.91 o 5 3 1 2134.20 1885.20 23.57 o 6 3 1 122.43 106.50 7.47 o 7 3 1 4968.54 4901.94 61.87 o 8 3 1 642.50 624.08 12.54 o 9 3 1 2852.65 2829.32 41.63 o 10 3 1 2.53 8.30 3.05 o 11 3 1 884.72 854.51 17.84 o 12 3 1 94.19 95.35 5.82 o 13 3 1 1403.96 1367.02 32.37 o 14 3 1 32.77 31.05 7.68 o 15 3 1 701.70 696.49 26.93 o 16 3 1 76.84 67.76 10.21 o 17 3 1 362.05 358.60 21.64 o 18 3 1 170.25 194.52 16.98 o -18 4 1 16.81 31.32 10.90 o -17 4 1 32.30 51.24 9.99 o -16 4 1 131.14 148.70 13.30 o -15 4 1 39.67 32.21 7.71 o -14 4 1 785.73 804.27 29.08 o -13 4 1 204.15 194.07 12.47 o -12 4 1 18.45 20.24 6.18 o -11 4 1 622.75 617.38 17.56 o -10 4 1 1075.50 1011.87 19.88 o -9 4 1 150.03 173.48 6.88 o -8 4 1 862.30 861.96 16.38 o -7 4 1 748.74 760.59 14.52 o -6 4 1 80.80 69.51 7.02 o -5 4 1 420.99 447.87 9.11 o -4 4 1 345.49 323.97 9.60 o -3 4 1 465.62 555.20 9.80 o -2 4 1 1489.76 1520.21 23.72 o -1 4 1 5.09 10.85 2.97 o 0 4 1 954.16 933.95 14.53 o 1 4 1 59.28 62.15 3.98 o 2 4 1 1485.49 1543.57 29.67 o 3 4 1 817.94 892.27 14.17 o 4 4 1 43.58 59.64 7.85 o 5 4 1 1.01 2.86 2.24 o 6 4 1 688.82 660.33 26.48 o 7 4 1 0.79 -0.59 2.90 o 8 4 1 1749.54 1742.12 28.79 o 9 4 1 16.12 11.96 3.51 o 10 4 1 22.60 22.96 4.92 o 11 4 1 1.14 5.55 3.53 o 12 4 1 60.85 60.67 6.68 o 13 4 1 16.56 27.02 7.62 o 14 4 1 447.73 444.61 23.30 o 15 4 1 271.99 261.51 17.40 o 16 4 1 43.69 83.33 11.02 o 17 4 1 9.17 22.77 14.56 o -17 5 1 228.06 238.79 17.85 o -16 5 1 90.97 94.47 12.36 o -15 5 1 273.97 267.86 17.24 o -14 5 1 395.58 375.90 19.86 o -13 5 1 773.83 738.86 27.53 o -12 5 1 1387.83 1335.22 33.24 o -11 5 1 540.65 554.94 17.61 o -10 5 1 0.28 -3.43 3.43 o -9 5 1 933.22 902.52 19.23 o -8 5 1 51.14 75.95 6.20 o -7 5 1 1839.93 1798.58 30.63 o -6 5 1 343.19 342.98 11.85 o -5 5 1 3525.78 3534.60 56.31 o -4 5 1 95.88 127.20 5.54 o -3 5 1 961.14 881.06 18.52 o -2 5 1 26.95 49.89 8.41 o -1 5 1 1754.57 1724.27 55.45 o 0 5 1 1813.12 1881.33 48.91 o 1 5 1 546.38 490.02 10.05 o 2 5 1 617.75 595.46 11.30 o 3 5 1 1332.11 1313.93 21.65 o 4 5 1 518.27 524.17 11.84 o 5 5 1 1090.15 1074.24 26.59 o 6 5 1 782.55 777.52 21.15 o 7 5 1 137.56 129.66 11.85 o 8 5 1 365.30 351.31 10.54 o 9 5 1 4.05 11.88 3.76 o 10 5 1 780.47 741.40 17.69 o 11 5 1 677.51 653.77 20.07 o 12 5 1 752.66 779.65 28.29 o 13 5 1 38.41 49.74 9.45 o 14 5 1 8.14 7.30 6.66 o 15 5 1 140.21 117.86 12.92 o 16 5 1 124.74 135.97 14.77 o -15 6 1 291.73 303.90 29.45 o -14 6 1 198.00 205.95 15.49 o -13 6 1 348.05 319.60 18.49 o -12 6 1 550.67 518.32 22.48 o -11 6 1 211.30 196.04 10.86 o -10 6 1 129.35 141.50 9.88 o -9 6 1 62.25 68.11 6.63 o -8 6 1 1761.13 1687.40 46.46 o -7 6 1 73.97 84.56 6.22 o -6 6 1 1353.12 1357.70 28.63 o -5 6 1 567.33 534.98 13.45 o -4 6 1 831.01 800.56 18.41 o -3 6 1 67.24 84.70 13.72 o -2 6 1 1364.65 1357.61 27.10 o -1 6 1 3.63 48.65 14.64 o 0 6 1 1848.82 1827.72 33.31 o 1 6 1 32.01 63.75 6.69 o 2 6 1 57.97 54.90 5.37 o 3 6 1 11.58 19.94 6.47 o 4 6 1 561.67 553.59 13.80 o 5 6 1 23.21 25.65 4.28 o 6 6 1 459.33 441.93 12.22 o 7 6 1 75.48 92.10 9.92 o 8 6 1 24.21 24.90 5.61 o 9 6 1 48.86 57.67 7.01 o 10 6 1 40.18 48.48 6.77 o 11 6 1 338.14 352.75 20.89 o 12 6 1 40.59 46.41 10.25 o 13 6 1 3.84 21.01 9.04 o 14 6 1 181.88 164.70 17.96 o 15 6 1 133.33 165.25 24.76 o -13 7 1 14.57 14.85 14.16 o -12 7 1 20.98 26.25 15.51 o -11 7 1 87.52 84.95 26.25 o -10 7 1 59.07 78.19 13.07 o -9 7 1 77.94 75.97 9.63 o -8 7 1 0.10 5.24 4.49 o -7 7 1 164.15 162.67 13.83 o -6 7 1 4.69 14.75 8.06 o -5 7 1 471.76 465.10 20.06 o -4 7 1 0.88 13.10 6.80 o -3 7 1 829.20 788.94 23.43 o -2 7 1 70.66 57.52 7.13 o -1 7 1 33.26 53.69 6.93 o 0 7 1 0.84 11.28 4.96 o 1 7 1 1038.58 1027.36 25.98 o 2 7 1 31.46 37.48 7.02 o 3 7 1 1062.85 1018.99 28.13 o 4 7 1 10.40 16.23 14.08 o 5 7 1 705.30 667.65 25.15 o 6 7 1 0.79 4.39 4.34 o 7 7 1 45.82 65.99 7.44 o 8 7 1 37.18 41.12 9.32 o 9 7 1 845.08 755.98 34.38 o 10 7 1 16.00 39.87 15.62 o 11 7 1 189.22 195.84 26.50 o 12 7 1 93.35 116.92 34.36 o -10 8 1 594.68 566.55 47.07 o -9 8 1 25.51 23.45 13.93 o -8 8 1 552.31 558.20 43.65 o -7 8 1 4.62 27.64 11.71 o -6 8 1 1254.55 1196.21 41.89 o -5 8 1 156.87 154.09 16.19 o -4 8 1 1373.75 1386.38 46.52 o -3 8 1 0.56 46.87 27.00 o -2 8 1 1209.30 1228.38 49.53 o -1 8 1 1.19 21.01 10.82 o 0 8 1 1501.73 1495.82 48.59 o 1 8 1 0.63 17.90 20.42 o 2 8 1 1308.99 1310.94 51.66 o 3 8 1 0.12 15.07 14.55 o 4 8 1 1079.49 1050.37 55.52 o 5 8 1 0.89 -1.72 6.48 o 6 8 1 814.61 805.33 38.92 o 7 8 1 0.42 -11.60 13.64 o 8 8 1 470.55 490.29 42.30 o 9 8 1 9.75 -1.32 11.34 o -5 9 1 315.59 301.13 66.10 o -4 9 1 0.52 1.34 7.46 o -3 9 1 28.05 47.79 10.18 o -2 9 1 40.01 45.92 9.47 o -1 9 1 52.31 44.75 10.42 o 0 9 1 59.12 76.79 14.12 o 1 9 1 114.95 133.04 15.02 o 2 9 1 6.05 -7.68 9.91 o 3 9 1 271.10 300.91 24.89 o 4 9 1 2.58 22.83 22.93 o -21 0 2 149.57 120.74 34.36 o -20 0 2 706.81 712.25 46.00 o -19 0 2 108.43 105.63 17.39 o -18 0 2 257.67 263.07 25.62 o -17 0 2 395.89 393.06 49.63 o -16 0 2 1139.64 1143.08 51.28 o -15 0 2 407.20 398.30 17.32 o -14 0 2 6595.37 6617.51 140.19 o -13 0 2 49.14 37.63 8.42 o -12 0 2 6305.03 6512.03 122.09 o -11 0 2 135.53 113.13 7.87 o -10 0 2 6202.78 6037.98 121.48 o -9 0 2 31.02 20.78 3.40 o -8 0 2 12570.11 12387.51 249.91 o -7 0 2 529.65 557.44 10.24 o -6 0 2 7620.72 7479.20 129.26 o 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