#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/25/2232537.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_2232537_Fobs loop_ _publ_author_name 'Guzei, Ilia A.' 'Spencer, Lara C.' 'Segapelo, Tebogo V.' 'Darkwa, James' _publ_section_title ; Dichlorido[2-(3,5-dimethyl-1H-pyrazol-1-yl-\kN^2^)ethanamine-\kN]zinc(II) ; _journal_coeditor_code ZQ2129 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1627 _journal_page_last m1628 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.949 _cell_angle_gamma 90.000 _cell_length_a 9.0600 _cell_length_b 8.8939 _cell_length_c 14.2605 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.8204 _[local]_cod_data_source_file zq2129Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DARKWA101 IN P2(1)/N' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.22 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 2 0 0 21583.01 22711.37 184.59 o 4 0 0 1752.85 1880.24 16.94 o 6 0 0 859.52 906.94 10.32 o 8 0 0 9.23 8.27 3.11 o 1 1 0 2251.15 2453.67 13.50 o 2 1 0 4019.66 4217.74 22.30 o 3 1 0 2878.76 3078.92 18.12 o 4 1 0 16641.02 17236.11 88.68 o 5 1 0 34.88 29.36 1.68 o 6 1 0 2391.39 2314.56 14.44 o 7 1 0 84.28 86.19 3.10 o 8 1 0 60.82 68.20 3.20 o 9 1 0 50.37 53.46 4.41 o 10 1 0 14.69 16.76 3.66 o 0 2 0 21464.41 22384.21 240.89 o 1 2 0 115.09 122.24 1.55 o 2 2 0 1294.50 1357.25 7.81 o 3 2 0 2998.69 3036.44 15.70 o 4 2 0 904.75 1016.25 7.03 o 5 2 0 80.70 69.20 2.35 o 6 2 0 1146.42 1072.67 9.22 o 7 2 0 67.93 78.75 3.16 o 8 2 0 281.20 309.56 6.27 o 9 2 0 2155.05 2126.82 22.64 o 10 2 0 8.11 12.75 1.94 o 1 3 0 82.46 118.85 1.91 o 2 3 0 1897.45 1989.33 10.97 o 3 3 0 165.31 173.80 2.45 o 4 3 0 389.01 402.32 4.41 o 5 3 0 5810.91 5587.76 31.04 o 6 3 0 2.49 3.60 1.88 o 7 3 0 2286.73 2214.12 15.52 o 8 3 0 32.93 33.68 2.09 o 9 3 0 120.47 104.46 3.31 o 10 3 0 18.56 25.73 2.10 o 0 4 0 6561.37 6688.48 48.73 o 1 4 0 325.75 335.10 3.59 o 2 4 0 192.03 172.18 3.04 o 3 4 0 68.08 51.48 2.04 o 4 4 0 257.06 267.73 3.92 o 5 4 0 153.62 146.04 4.26 o 6 4 0 1307.91 1249.31 9.70 o 7 4 0 502.09 505.21 5.99 o 8 4 0 335.99 345.89 4.64 o 9 4 0 2284.58 2364.77 30.38 o 10 4 0 89.82 98.63 2.55 o 1 5 0 451.09 444.26 4.76 o 2 5 0 4162.03 4095.64 23.88 o 3 5 0 293.09 284.39 4.42 o 4 5 0 5335.32 5159.97 33.18 o 5 5 0 891.47 872.11 7.48 o 6 5 0 226.17 207.77 3.77 o 7 5 0 138.01 134.95 3.27 o 8 5 0 154.57 162.36 3.21 o 9 5 0 6.54 10.60 1.42 o 0 6 0 5118.65 5243.44 38.92 o 1 6 0 5.65 7.18 1.54 o 2 6 0 594.40 601.00 7.04 o 3 6 0 793.75 766.42 8.91 o 4 6 0 60.57 63.66 2.28 o 5 6 0 34.16 30.99 1.98 o 6 6 0 2000.90 1938.55 14.99 o 7 6 0 84.36 81.49 2.75 o 8 6 0 1557.85 1605.75 13.91 o 9 6 0 423.32 447.57 7.98 o 1 7 0 4.15 10.09 1.60 o 2 7 0 1124.77 1089.69 8.41 o 3 7 0 1167.44 1137.70 8.96 o 4 7 0 2858.72 2778.58 21.57 o 5 7 0 3405.66 3334.68 23.52 o 6 7 0 807.32 815.03 8.96 o 7 7 0 1647.18 1689.81 14.76 o 8 7 0 36.22 41.81 2.07 o 0 8 0 2434.98 2325.70 27.82 o 1 8 0 477.73 450.60 6.60 o 2 8 0 1730.87 1664.94 14.04 o 3 8 0 1091.52 1099.80 9.74 o 4 8 0 518.32 513.74 9.86 o 5 8 0 61.51 63.04 3.06 o 6 8 0 357.80 377.55 6.55 o 7 8 0 483.97 494.67 6.51 o 1 9 0 660.06 665.68 10.21 o 2 9 0 30.64 37.60 2.45 o 3 9 0 2.49 4.67 1.69 o 4 9 0 6.09 10.43 1.85 o 5 9 0 721.33 769.70 14.11 o 6 9 0 17.35 13.34 1.34 o 0 10 0 1276.31 1355.57 17.32 o 1 10 0 29.38 34.57 2.43 o 2 10 0 698.99 709.31 11.19 o 3 10 0 10.72 12.74 1.70 o 4 10 0 197.64 220.05 6.71 o -9 0 1 2696.37 2721.85 45.26 o -7 0 1 459.50 471.15 8.29 o -5 0 1 12199.00 12449.98 86.81 o -3 0 1 8739.60 9256.67 68.33 o -1 0 1 13.92 20.46 1.98 o 1 0 1 16230.50 16156.77 133.45 o 3 0 1 7664.34 7909.11 54.17 o 5 0 1 6.05 3.61 1.61 o 7 0 1 1.76 4.74 2.19 o 9 0 1 324.74 335.84 10.34 o -10 1 1 813.49 784.50 18.90 o -9 1 1 581.02 607.62 8.35 o -8 1 1 593.20 590.17 7.71 o -7 1 1 1706.40 1628.36 12.14 o -6 1 1 372.67 386.77 4.67 o -5 1 1 1941.15 1811.87 11.84 o -4 1 1 605.67 652.48 5.66 o -3 1 1 3483.59 3612.56 20.93 o -2 1 1 793.20 799.21 5.63 o -1 1 1 15678.02 15806.93 86.79 o 0 1 1 236.56 249.65 2.12 o 1 1 1 2471.25 2708.66 13.77 o 2 1 1 654.26 655.76 5.51 o 3 1 1 2509.44 2773.16 16.40 o 4 1 1 1086.90 1147.26 7.46 o 5 1 1 2129.87 2206.68 13.46 o 6 1 1 351.52 326.01 4.76 o 7 1 1 1496.81 1487.08 11.46 o 8 1 1 1444.47 1421.50 12.85 o 9 1 1 103.62 98.30 4.06 o 10 1 1 1019.23 1055.29 17.30 o -10 2 1 42.53 41.74 2.46 o -9 2 1 133.78 135.22 4.72 o -8 2 1 1332.03 1311.64 12.09 o -7 2 1 341.74 329.33 4.57 o -6 2 1 3155.66 2984.89 19.15 o -5 2 1 3511.56 3591.33 22.40 o -4 2 1 2311.55 2358.34 14.78 o -3 2 1 1602.67 1605.42 9.49 o -2 2 1 4176.97 4613.31 23.77 o -1 2 1 2.71 5.82 0.79 o 0 2 1 5108.45 5114.59 27.84 o 1 2 1 9784.84 10361.69 53.09 o 2 2 1 135.85 169.52 2.00 o 3 2 1 4100.71 4231.80 21.14 o 4 2 1 7352.90 7367.55 35.24 o 5 2 1 269.03 256.94 3.64 o 6 2 1 7957.52 7635.23 47.63 o 7 2 1 257.77 263.72 4.53 o 8 2 1 2181.14 2147.26 20.08 o 9 2 1 305.38 317.39 6.06 o 10 2 1 7.16 4.96 2.04 o -10 3 1 1146.53 1170.39 12.53 o -9 3 1 792.86 768.24 8.07 o -8 3 1 654.21 650.47 7.03 o -7 3 1 1570.29 1547.14 11.30 o -6 3 1 181.09 212.58 5.80 o -5 3 1 1598.40 1553.54 11.50 o -4 3 1 3116.66 3252.02 17.75 o -3 3 1 871.87 886.72 5.96 o -2 3 1 279.44 287.12 2.69 o -1 3 1 2273.66 2437.21 16.76 o 0 3 1 2000.06 2155.38 12.31 o 1 3 1 2613.32 2772.20 15.46 o 2 3 1 4544.23 4646.10 23.45 o 3 3 1 2619.72 2752.08 14.60 o 4 3 1 4253.67 4316.20 22.89 o 5 3 1 690.96 670.55 6.04 o 6 3 1 119.69 138.77 4.20 o 7 3 1 444.60 417.96 5.23 o 8 3 1 1274.60 1251.30 14.05 o 9 3 1 147.56 157.56 3.77 o 10 3 1 924.48 922.73 18.50 o -10 4 1 405.51 419.01 6.03 o -9 4 1 92.00 95.38 2.74 o -8 4 1 7.51 10.37 1.58 o -7 4 1 195.70 199.05 3.53 o -6 4 1 60.86 67.33 2.45 o -5 4 1 2000.14 1843.94 14.36 o -4 4 1 425.83 397.38 4.77 o -3 4 1 2482.07 2480.42 16.47 o -2 4 1 887.73 836.32 6.34 o -1 4 1 1453.09 1509.38 9.86 o 0 4 1 7687.57 7990.81 39.40 o 1 4 1 7.63 10.60 1.12 o 2 4 1 3379.56 3492.90 19.41 o 3 4 1 1465.95 1450.44 9.90 o 4 4 1 161.60 167.41 3.14 o 5 4 1 637.89 649.35 7.12 o 6 4 1 761.71 722.96 6.86 o 7 4 1 8.02 8.65 1.69 o 8 4 1 246.13 267.12 4.41 o 9 4 1 694.10 723.16 8.55 o 10 4 1 193.97 190.49 7.31 o -9 5 1 295.68 285.97 4.48 o -8 5 1 57.65 64.63 2.55 o -7 5 1 677.92 695.29 6.73 o -6 5 1 106.35 107.19 3.14 o -5 5 1 71.57 61.99 2.68 o -4 5 1 161.31 171.60 3.86 o -3 5 1 3739.29 3652.10 24.75 o -2 5 1 414.54 417.32 4.97 o -1 5 1 16726.34 16607.13 83.25 o 0 5 1 385.10 396.51 4.23 o 1 5 1 8636.29 8480.94 42.38 o 2 5 1 133.54 148.54 2.93 o 3 5 1 2782.26 2644.40 16.62 o 4 5 1 84.12 87.75 3.12 o 5 5 1 353.58 341.69 4.34 o 6 5 1 476.64 468.58 6.39 o 7 5 1 19.22 21.11 1.82 o 8 5 1 12.65 13.85 1.59 o 9 5 1 27.33 31.70 2.45 o -9 6 1 0.86 2.46 1.21 o -8 6 1 0.40 1.37 1.25 o -7 6 1 460.32 490.25 5.66 o -6 6 1 188.25 184.97 3.60 o -5 6 1 4365.60 4185.31 26.69 o -4 6 1 273.45 260.46 4.18 o -3 6 1 4120.03 3807.78 28.48 o -2 6 1 1757.65 1667.12 14.18 o -1 6 1 2151.60 2119.47 15.81 o 0 6 1 1469.74 1480.38 10.19 o 1 6 1 1366.39 1370.66 10.32 o 2 6 1 26.36 24.13 1.94 o 3 6 1 3497.89 3324.86 24.44 o 4 6 1 25.96 29.65 2.24 o 5 6 1 1785.96 1740.86 16.71 o 6 6 1 2.12 3.13 1.55 o 7 6 1 121.91 112.66 3.01 o 8 6 1 1.38 3.92 1.80 o 9 6 1 100.86 104.54 5.49 o -8 7 1 0.99 3.34 1.22 o -7 7 1 697.52 721.91 8.41 o -6 7 1 197.03 206.66 3.78 o -5 7 1 366.13 365.47 5.08 o -4 7 1 1348.30 1320.90 18.61 o -3 7 1 66.68 68.74 2.40 o -2 7 1 505.39 512.21 5.61 o -1 7 1 2935.93 2805.49 16.39 o 0 7 1 111.37 111.90 3.10 o 1 7 1 907.45 859.09 7.29 o 2 7 1 2027.29 1981.68 13.71 o 3 7 1 262.92 258.36 4.68 o 4 7 1 1134.98 1123.77 12.50 o 5 7 1 945.88 937.12 10.40 o 6 7 1 10.04 9.58 1.87 o 7 7 1 56.01 67.79 2.60 o 8 7 1 172.40 185.36 4.25 o -7 8 1 0.09 0.48 1.18 o -6 8 1 1052.08 1108.18 11.86 o -5 8 1 121.03 130.96 3.89 o -4 8 1 29.88 34.66 2.56 o -3 8 1 15.65 17.83 1.90 o -2 8 1 681.35 657.89 7.08 o -1 8 1 133.67 136.97 3.37 o 0 8 1 686.19 667.71 7.60 o 1 8 1 3.55 5.22 1.79 o 2 8 1 70.46 75.90 2.84 o 3 8 1 12.63 14.21 1.84 o 4 8 1 934.84 940.56 17.52 o 5 8 1 46.10 41.12 2.99 o 6 8 1 869.18 876.33 9.63 o 7 8 1 36.30 39.70 1.93 o -6 9 1 55.27 61.28 2.59 o -5 9 1 5.22 7.14 1.47 o -4 9 1 597.76 619.94 9.26 o -3 9 1 79.41 84.70 3.38 o -2 9 1 18.34 17.55 1.99 o -1 9 1 486.48 480.72 6.72 o 0 9 1 36.14 36.14 2.47 o 1 9 1 682.52 688.76 8.10 o 2 9 1 492.84 500.77 7.36 o 3 9 1 276.18 283.64 6.00 o 4 9 1 9.43 19.32 2.57 o 5 9 1 5.84 10.02 1.79 o -4 10 1 572.19 566.39 14.63 o -3 10 1 705.07 715.13 7.21 o -2 10 1 275.17 275.19 4.56 o -1 10 1 621.14 602.79 7.54 o 0 10 1 227.80 246.62 4.29 o 1 10 1 141.74 151.80 3.85 o 2 10 1 503.73 490.00 6.52 o 3 10 1 404.67 409.07 6.62 o -10 0 2 228.08 211.21 9.14 o -8 0 2 3196.16 2961.29 26.58 o -6 0 2 522.32 481.65 7.73 o -4 0 2 4656.76 5005.92 42.26 o -2 0 2 5991.30 6462.34 52.72 o 0 0 2 7325.77 7924.21 111.78 o 2 0 2 21434.91 22230.26 147.24 o 4 0 2 271.34 293.88 4.38 o 6 0 2 43.93 60.47 4.09 o 8 0 2 19.60 31.55 5.72 o 10 0 2 962.23 969.57 16.22 o -10 1 2 474.75 480.94 13.72 o -9 1 2 7.89 8.55 1.93 o -8 1 2 63.89 71.43 5.05 o -7 1 2 257.66 250.23 3.99 o -6 1 2 1206.14 1170.84 8.90 o -5 1 2 40.09 43.11 2.02 o -4 1 2 5703.57 5622.91 31.98 o -3 1 2 10271.21 10774.08 56.06 o -2 1 2 16029.03 16584.03 88.56 o -1 1 2 10869.46 11266.40 83.65 o 0 1 2 4200.19 4197.85 23.70 o 1 1 2 5245.84 5551.37 28.64 o 2 1 2 1617.54 1730.97 9.33 o 3 1 2 95.46 112.33 1.67 o 4 1 2 3766.05 3925.09 20.33 o 5 1 2 301.00 296.35 4.00 o 6 1 2 1.05 5.40 1.66 o 7 1 2 760.06 758.38 7.28 o 8 1 2 33.37 44.25 2.59 o 9 1 2 1.38 2.74 1.94 o 10 1 2 39.74 37.38 2.28 o -10 2 2 515.15 512.62 8.83 o -9 2 2 610.14 620.28 6.55 o -8 2 2 2905.03 2820.24 20.36 o -7 2 2 125.02 114.88 3.17 o -6 2 2 1728.65 1661.40 13.22 o -5 2 2 3534.49 3545.36 22.16 o -4 2 2 25.55 22.45 2.27 o -3 2 2 51.69 52.48 1.98 o -2 2 2 687.59 774.28 5.54 o -1 2 2 770.28 844.54 5.90 o 0 2 2 3211.66 3611.56 20.18 o 1 2 2 28974.30 29560.48 139.17 o 2 2 2 413.85 454.07 3.51 o 3 2 2 14336.61 14804.91 67.42 o 4 2 2 212.23 201.92 2.64 o 5 2 2 1707.26 1765.84 12.16 o 6 2 2 125.19 115.93 4.11 o 7 2 2 255.86 262.56 4.02 o 8 2 2 171.71 172.99 3.86 o 9 2 2 442.26 458.18 7.32 o 10 2 2 1.46 1.07 1.72 o -10 3 2 112.34 110.76 3.75 o -9 3 2 575.09 590.92 8.89 o -8 3 2 173.50 163.08 3.53 o -7 3 2 218.09 226.97 3.89 o -6 3 2 789.59 779.80 8.04 o -5 3 2 1273.68 1263.00 10.05 o -4 3 2 3.97 8.82 1.24 o -3 3 2 1769.84 1782.05 10.82 o -2 3 2 459.01 446.39 3.67 o -1 3 2 5068.75 5220.13 27.60 o 0 3 2 3.19 5.64 0.94 o 1 3 2 350.41 304.12 3.13 o 2 3 2 13.62 27.78 1.35 o 3 3 2 3405.21 3447.27 18.45 o 4 3 2 1876.55 1905.37 12.50 o 5 3 2 9223.79 9044.54 51.44 o 6 3 2 61.10 66.35 2.59 o 7 3 2 6531.48 6156.22 55.08 o 8 3 2 25.84 28.90 2.11 o 9 3 2 422.76 432.50 6.45 o 10 3 2 12.57 11.54 1.68 o -10 4 2 60.36 62.52 2.23 o -9 4 2 786.55 806.10 8.01 o -8 4 2 588.56 597.86 6.89 o -7 4 2 604.42 571.58 6.22 o -6 4 2 971.73 927.92 9.33 o -5 4 2 496.10 470.19 6.09 o -4 4 2 196.40 219.70 3.83 o -3 4 2 16.98 14.54 1.45 o -2 4 2 2196.00 2108.69 13.00 o -1 4 2 41.62 33.75 1.40 o 0 4 2 6764.76 7036.57 35.06 o 1 4 2 6755.67 7177.29 36.83 o 2 4 2 2890.64 2838.93 16.38 o 3 4 2 6472.22 6553.26 33.31 o 4 4 2 494.61 548.02 5.43 o 5 4 2 117.46 139.70 5.10 o 6 4 2 324.27 320.02 5.16 o 7 4 2 1705.85 1635.55 14.14 o 8 4 2 86.92 81.80 2.84 o 9 4 2 1750.80 1838.50 17.18 o -9 5 2 5.63 8.22 1.34 o -8 5 2 9.82 14.14 1.56 o -7 5 2 1.75 2.89 1.37 o -6 5 2 2055.18 1947.94 16.16 o -5 5 2 63.11 59.17 2.36 o -4 5 2 5594.08 5235.33 35.60 o -3 5 2 438.99 438.56 6.12 o -2 5 2 6003.48 5945.49 38.85 o -1 5 2 119.37 133.87 2.75 o 0 5 2 4.93 8.95 1.25 o 1 5 2 125.14 127.80 2.64 o 2 5 2 13.07 14.51 1.66 o 3 5 2 301.21 287.25 4.04 o 4 5 2 375.39 364.14 5.40 o 5 5 2 2432.51 2343.68 15.66 o 6 5 2 754.79 719.61 7.72 o 7 5 2 1405.65 1389.40 12.13 o 8 5 2 936.76 947.38 12.61 o 9 5 2 340.43 344.54 6.37 o -9 6 2 15.04 14.56 1.35 o -8 6 2 3282.62 3321.13 24.03 o -7 6 2 42.05 47.11 2.11 o -6 6 2 3977.06 3872.08 25.93 o -5 6 2 462.38 449.23 6.62 o -4 6 2 601.67 588.44 6.16 o -3 6 2 295.38 300.56 5.09 o -2 6 2 305.08 308.39 5.49 o -1 6 2 110.49 108.19 3.49 o 0 6 2 1955.25 1851.27 13.12 o 1 6 2 2.60 6.33 1.54 o 2 6 2 350.37 345.40 5.06 o 3 6 2 382.06 388.61 5.35 o 4 6 2 880.86 852.66 7.29 o 5 6 2 109.93 119.91 2.98 o 6 6 2 356.36 372.41 6.57 o 7 6 2 61.32 60.91 3.04 o 8 6 2 175.89 160.57 6.16 o -8 7 2 14.01 20.02 1.48 o -7 7 2 1254.35 1263.78 10.42 o -6 7 2 563.98 570.51 6.29 o -5 7 2 942.99 918.23 8.93 o -4 7 2 3045.55 2930.66 22.24 o -3 7 2 15.52 17.07 1.79 o -2 7 2 1145.83 1111.70 9.14 o -1 7 2 47.72 52.26 2.03 o 0 7 2 11.72 16.82 1.63 o 1 7 2 70.76 65.83 2.47 o 2 7 2 42.42 51.43 2.40 o 3 7 2 1062.18 1048.17 9.27 o 4 7 2 0.78 0.45 1.84 o 5 7 2 2259.46 2253.69 20.04 o 6 7 2 0.68 1.38 1.69 o 7 7 2 1107.82 1126.72 14.44 o 8 7 2 1.65 1.58 1.68 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