#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018491.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_2018491_Fobs loop_ _publ_author_name 'Herdtweck, Eberhardt' 'Zeller, Alexander' 'Strassner, Thomas' _publ_section_title ; Bis(1-tert-butyl-1H-imidazole-\kN^3^)dichloridocobalt(II) ; _journal_coeditor_code EG3092 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m166 _journal_page_last m168 _journal_volume 68 _journal_year 2012 _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 106.954 _cell_angle_gamma 90.000 _cell_length_a 14.1054 _cell_length_b 14.5470 _cell_length_c 18.7059 _exptl_crystal_F_000 1576.00 _reflns_d_resolution_high 0.8294 _[local]_cod_data_source_file eg3092Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZELK 4327-173' _shelx_refln_list_code 4 _shelx_f_calc_maximum 357.76 _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 0 133.90 115.11 3.49 o 2 0 0 12456.78 11974.96 223.24 o 3 0 0 4297.96 3892.82 66.28 o 4 0 0 1477.90 1576.66 27.91 o 5 0 0 1991.31 1827.81 34.88 o 6 0 0 6288.79 5197.41 80.23 o 7 0 0 3366.85 3390.52 62.79 o 8 0 0 17818.78 17486.31 289.52 o 9 0 0 590.11 603.46 31.39 o 10 0 0 3250.16 3310.29 104.65 o 11 0 0 5.46 87.20 38.37 o 12 0 0 3080.95 3376.57 136.04 o 13 0 0 61.67 73.25 38.37 o 14 0 0 135.88 143.02 52.32 o 15 0 0 692.53 812.75 80.23 o 16 0 0 88.23 83.72 66.28 o 1 1 0 22850.64 21926.78 289.52 o 2 1 0 4494.11 4632.32 55.81 o 3 1 0 9569.92 9578.58 111.62 o 4 1 0 2958.92 2706.84 31.39 o 5 1 0 511.28 516.25 10.46 o 6 1 0 290.40 299.98 10.46 o 7 1 0 40.57 31.39 10.46 o 8 1 0 197.55 167.43 13.95 o 9 1 0 4008.36 3777.71 73.25 o 10 1 0 1882.01 1984.78 55.81 o 11 1 0 1659.07 1751.07 62.79 o 12 1 0 93.70 136.04 31.39 o 13 1 0 862.49 938.32 45.35 o 14 1 0 1027.42 1109.25 55.81 o 15 1 0 19.79 41.86 31.39 o 16 1 0 106.34 146.50 48.83 o 0 2 0 671.37 512.76 6.98 o 1 2 0 1330.72 1158.08 13.95 o 2 2 0 25059.63 24958.02 286.03 o 3 2 0 28344.00 28425.29 317.43 o 4 2 0 462.71 516.25 10.46 o 5 2 0 308.24 219.76 10.46 o 6 2 0 2263.33 2351.04 27.91 o 7 2 0 902.40 830.19 17.44 o 8 2 0 1154.36 997.62 20.93 o 9 2 0 1458.93 1416.21 34.88 o 10 2 0 293.80 324.40 27.91 o 11 2 0 4269.05 4552.09 101.16 o 12 2 0 1377.80 1388.30 48.83 o 13 2 0 3670.50 3993.98 108.13 o 14 2 0 167.23 279.06 41.86 o 15 2 0 1531.22 1649.92 76.74 o 16 2 0 46.54 17.44 41.86 o 1 3 0 2183.46 2085.94 17.44 o 2 3 0 0.97 27.91 3.49 o 3 3 0 1219.38 1224.36 13.95 o 4 3 0 5079.24 5117.18 52.32 o 5 3 0 337.71 310.45 10.46 o 6 3 0 1298.60 1294.12 20.93 o 7 3 0 1446.82 1311.56 20.93 o 8 3 0 50.24 52.32 13.95 o 9 3 0 928.52 917.39 31.39 o 10 3 0 341.85 279.06 27.91 o 11 3 0 115.93 132.55 27.91 o 12 3 0 8.56 -24.42 24.42 o 13 3 0 88.12 38.37 38.37 o 14 3 0 48.39 104.65 34.88 o 15 3 0 0.79 6.98 34.88 o 16 3 0 80.57 38.37 45.35 o 0 4 0 8009.67 7974.01 90.69 o 1 4 0 5392.94 6208.98 48.83 o 2 4 0 3181.81 3425.41 31.39 o 3 4 0 14380.56 13998.12 143.02 o 4 4 0 0.04 0.00 6.98 o 5 4 0 5287.94 4782.31 48.83 o 6 4 0 1116.05 1189.47 17.44 o 7 4 0 2721.69 2473.13 31.39 o 8 4 0 308.97 299.98 17.44 o 9 4 0 1048.22 1102.27 27.91 o 10 4 0 73.71 104.65 20.93 o 11 4 0 6449.96 6446.18 125.57 o 12 4 0 475.57 429.05 34.88 o 13 4 0 9927.02 10837.82 299.98 o 14 4 0 1791.70 1970.83 73.25 o 15 4 0 3137.06 3400.99 132.55 o 1 5 0 7359.28 7140.33 55.81 o 2 5 0 6496.08 6721.75 59.30 o 3 5 0 4807.72 4743.94 52.32 o 4 5 0 1926.30 1845.25 20.93 o 5 5 0 654.97 579.04 10.46 o 6 5 0 21.94 45.35 6.98 o 7 5 0 11.94 24.42 10.46 o 8 5 0 416.31 369.75 17.44 o 9 5 0 6809.18 6421.76 101.16 o 10 5 0 1500.58 1492.95 38.37 o 11 5 0 5869.56 5755.52 118.60 o 12 5 0 153.11 156.97 24.42 o 13 5 0 67.87 38.37 31.39 o 14 5 0 765.38 749.96 45.35 o 15 5 0 7.31 3.49 34.88 o 0 6 0 87175.30 88136.16 1151.10 o 1 6 0 5.12 6.98 3.49 o 2 6 0 25913.35 25425.44 219.76 o 3 6 0 102.03 115.11 6.98 o 4 6 0 10919.71 11880.79 122.09 o 5 6 0 36.35 27.91 6.98 o 6 6 0 7446.27 7356.60 87.20 o 7 6 0 119.07 160.46 10.46 o 8 6 0 8087.87 8103.07 115.11 o 9 6 0 331.49 366.26 20.93 o 10 6 0 17.02 34.88 17.44 o 11 6 0 2.18 -10.46 24.42 o 12 6 0 865.14 906.93 45.35 o 13 6 0 208.31 230.22 38.37 o 14 6 0 1.72 13.95 31.39 o 15 6 0 89.34 45.35 45.35 o 1 7 0 16084.08 17636.30 139.53 o 2 7 0 12.92 10.46 6.98 o 3 7 0 3965.19 4028.86 34.88 o 4 7 0 216.68 240.69 10.46 o 5 7 0 1606.22 1963.85 24.42 o 6 7 0 2.08 13.95 10.46 o 7 7 0 807.21 896.47 20.93 o 8 7 0 202.14 212.78 17.44 o 9 7 0 637.68 634.85 20.93 o 10 7 0 140.69 122.09 20.93 o 11 7 0 687.55 722.06 34.88 o 12 7 0 94.46 115.11 24.42 o 13 7 0 21.89 59.30 27.91 o 14 7 0 11.90 76.74 41.86 o 0 8 0 11564.23 10729.68 139.53 o 1 8 0 41.84 41.86 3.49 o 2 8 0 18160.75 18480.45 160.46 o 3 8 0 353.62 394.17 6.98 o 4 8 0 289.76 432.54 10.46 o 5 8 0 56.40 76.74 10.46 o 6 8 0 7225.49 7300.79 97.67 o 7 8 0 23.08 24.42 10.46 o 8 8 0 1485.95 1545.27 41.86 o 9 8 0 113.33 115.11 17.44 o 10 8 0 1237.72 1322.02 48.83 o 11 8 0 532.61 523.23 31.39 o 12 8 0 540.45 540.67 34.88 o 13 8 0 1485.97 1538.29 66.28 o 14 8 0 55.41 52.32 31.39 o 1 9 0 2040.45 1977.81 20.93 o 2 9 0 9186.86 9662.29 90.69 o 3 9 0 2666.79 2626.61 27.91 o 4 9 0 6094.11 5985.74 69.76 o 5 9 0 283.57 306.96 10.46 o 6 9 0 45.81 20.93 10.46 o 7 9 0 290.33 247.66 13.95 o 8 9 0 17.20 20.93 17.44 o 9 9 0 3543.70 3585.86 87.20 o 10 9 0 71.57 80.23 24.42 o 11 9 0 860.80 833.68 45.35 o 12 9 0 1.03 38.37 34.88 o 13 9 0 44.40 90.69 38.37 o 0 10 0 465.75 474.39 20.93 o 1 10 0 435.13 477.88 17.44 o 2 10 0 105.96 101.16 6.98 o 3 10 0 1916.56 1949.90 24.42 o 4 10 0 51.41 38.37 6.98 o 5 10 0 2243.38 2065.01 31.39 o 6 10 0 30.24 45.35 10.46 o 7 10 0 1753.27 1831.30 31.39 o 8 10 0 161.77 170.92 20.93 o 9 10 0 1400.14 1220.87 41.86 o 10 10 0 333.46 310.45 34.88 o 11 10 0 3235.18 3264.95 94.18 o 12 10 0 325.11 286.03 38.37 o 13 10 0 3241.95 3247.51 132.55 o 1 11 0 67.71 48.83 13.95 o 2 11 0 340.86 376.72 6.98 o 3 11 0 3983.46 3917.24 48.83 o 4 11 0 1654.21 1754.56 27.91 o 5 11 0 646.64 701.13 17.44 o 6 11 0 18.29 17.44 13.95 o 7 11 0 701.68 701.13 27.91 o 8 11 0 685.03 662.76 31.39 o 9 11 0 325.36 345.33 27.91 o 10 11 0 136.24 118.60 24.42 o 11 11 0 768.08 687.17 38.37 o 12 11 0 229.26 198.83 34.88 o 0 12 0 7828.16 7771.69 149.99 o 1 12 0 162.17 153.48 17.44 o 2 12 0 3472.66 3749.81 62.79 o 3 12 0 393.69 359.28 10.46 o 4 12 0 2820.82 2720.79 45.35 o 5 12 0 70.79 97.67 13.95 o 6 12 0 415.80 443.00 17.44 o 7 12 0 2609.48 2521.96 55.81 o 8 12 0 1262.74 1231.33 34.88 o 9 12 0 13.34 34.88 20.93 o 10 12 0 882.83 830.19 38.37 o 11 12 0 108.58 136.04 27.91 o 1 13 0 472.57 404.63 20.93 o 2 13 0 966.11 1029.02 31.39 o 3 13 0 2483.55 2358.02 52.32 o 4 13 0 175.92 139.53 27.91 o 5 13 0 1305.33 1109.25 41.86 o 6 13 0 536.40 498.81 31.39 o 7 13 0 206.27 219.76 38.37 o 8 13 0 92.31 108.13 34.88 o 9 13 0 172.16 191.85 41.86 o 10 13 0 82.54 80.23 38.37 o 0 14 0 19489.01 20259.42 470.91 o 1 14 0 63.62 115.11 17.44 o 2 14 0 6223.56 6564.78 122.09 o 3 14 0 32.47 31.39 24.42 o 4 14 0 403.92 463.93 31.39 o 5 14 0 40.14 10.46 27.91 o 6 14 0 2177.55 2260.35 66.28 o 7 14 0 676.31 599.97 45.35 o 8 14 0 1783.57 1799.91 76.74 o 9 14 0 114.23 184.87 48.83 o 1 15 0 2691.21 2731.26 59.30 o 2 15 0 535.85 512.76 27.91 o 3 15 0 404.12 366.26 27.91 o 4 15 0 270.79 334.87 31.39 o 5 15 0 222.84 167.43 31.39 o 6 15 0 395.99 446.49 45.35 o 7 15 0 1080.86 1081.34 66.28 o 8 15 0 42.45 163.95 59.30 o 0 16 0 465.96 380.21 45.35 o 1 16 0 2.01 -10.46 24.42 o 2 16 0 83.33 76.74 27.91 o 3 16 0 86.83 181.39 38.37 o 4 16 0 303.46 279.06 31.39 o 5 16 0 32.38 111.62 38.37 o 6 16 0 204.46 230.22 48.83 o 1 17 0 120.79 104.65 41.86 o 2 17 0 487.00 449.98 45.35 o 3 17 0 5.12 6.98 41.86 o -16 1 1 1195.45 1329.00 76.74 o -15 1 1 2.60 3.49 34.88 o -14 1 1 3831.64 4485.82 153.48 o -13 1 1 81.32 83.72 31.39 o -12 1 1 1926.43 1855.72 55.81 o -11 1 1 82.70 62.79 24.42 o -10 1 1 3555.05 3578.89 80.23 o -9 1 1 10.76 3.49 17.44 o -8 1 1 120.75 146.50 13.95 o -7 1 1 599.92 645.32 13.95 o -6 1 1 15872.19 15142.25 167.43 o -5 1 1 268.33 317.43 10.46 o -4 1 1 15574.34 14315.54 181.39 o -3 1 1 615.54 613.92 10.46 o -2 1 1 8394.08 8500.73 111.62 o -1 1 1 607.89 729.03 6.98 o 0 1 1 15972.58 15442.23 184.87 o 1 1 1 2443.18 2354.53 24.42 o 2 1 1 50465.29 49609.07 586.02 o 3 1 1 1778.50 1852.23 20.93 o 4 1 1 1566.89 1451.09 17.44 o 5 1 1 675.80 708.10 13.95 o 6 1 1 464.82 519.74 13.95 o 7 1 1 783.16 795.31 17.44 o 8 1 1 10894.23 10286.68 136.04 o 9 1 1 131.87 163.95 20.93 o 10 1 1 7350.90 7422.87 139.53 o 11 1 1 6.04 20.93 20.93 o 12 1 1 2538.52 2713.81 76.74 o 13 1 1 623.74 697.64 41.86 o 14 1 1 1538.76 1726.66 80.23 o 15 1 1 564.71 631.36 48.83 o 16 1 1 335.37 495.32 97.67 o -16 2 1 149.23 115.11 38.37 o -15 2 1 3327.28 3533.54 136.04 o -14 2 1 434.76 387.19 38.37 o -13 2 1 1117.79 1224.36 62.79 o -12 2 1 201.25 205.80 31.39 o -11 2 1 428.99 415.09 31.39 o -10 2 1 817.50 906.93 38.37 o -9 2 1 1202.25 1196.45 31.39 o -8 2 1 74.98 104.65 10.46 o -7 2 1 982.47 924.37 17.44 o -6 2 1 3186.49 3348.67 38.37 o -5 2 1 552.73 470.91 10.46 o -4 2 1 7058.03 7046.15 80.23 o -3 2 1 3735.81 3906.78 41.86 o -2 2 1 106222.82 105256.21 1388.30 o -1 2 1 113.33 97.67 3.49 o 0 2 1 105.53 247.66 3.49 o 1 2 1 3047.50 2675.44 24.42 o 2 2 1 344.59 306.96 6.98 o 3 2 1 413.86 592.99 10.46 o 4 2 1 72.88 83.72 6.98 o 5 2 1 1881.97 1848.74 20.93 o 6 2 1 1934.62 1967.34 24.42 o 7 2 1 945.96 879.02 17.44 o 8 2 1 1269.05 1151.10 27.91 o 9 2 1 3158.52 3205.65 59.30 o 10 2 1 1497.00 1489.46 38.37 o 11 2 1 5126.60 5225.31 115.11 o 12 2 1 998.85 990.65 41.86 o 13 2 1 1671.21 1981.29 69.76 o 14 2 1 1311.58 1374.35 76.74 o 15 2 1 181.69 139.53 41.86 o -16 3 1 28.79 69.76 41.86 o -15 3 1 53.18 69.76 34.88 o -14 3 1 2.05 31.39 31.39 o -13 3 1 5345.61 5647.38 156.97 o -12 3 1 552.48 558.11 34.88 o -11 3 1 8387.12 9048.37 188.36 o -10 3 1 111.98 90.69 24.42 o -9 3 1 6407.19 5971.79 101.16 o -8 3 1 1.63 -10.46 13.95 o -7 3 1 2581.03 2560.33 38.37 o -6 3 1 169.20 163.95 10.46 o -5 3 1 25511.80 25575.43 272.08 o -4 3 1 473.22 404.63 10.46 o -3 3 1 30225.98 29806.61 310.45 o -2 3 1 473.79 502.30 6.98 o -1 3 1 64569.21 65009.45 565.09 o 0 3 1 718.83 669.73 6.98 o 1 3 1 25414.51 26618.40 251.15 o 2 3 1 3146.66 3306.81 31.39 o 3 3 1 79277.25 80371.45 784.84 o 4 3 1 1275.02 1335.98 17.44 o 5 3 1 721.88 826.70 13.95 o 6 3 1 157.49 115.11 10.46 o 7 3 1 3390.83 3038.22 38.37 o 8 3 1 1776.75 1751.07 34.88 o 9 3 1 24378.86 24201.08 373.24 o 10 3 1 3435.18 3394.01 73.25 o 11 3 1 2077.86 2201.05 62.79 o 12 3 1 79.42 34.88 31.39 o 13 3 1 531.42 488.35 34.88 o 14 3 1 244.39 320.91 41.86 o 15 3 1 408.63 425.56 52.32 o -16 4 1 253.30 272.08 41.86 o -15 4 1 648.86 704.61 48.83 o -14 4 1 1291.64 1112.73 55.81 o -13 4 1 764.24 756.94 41.86 o -12 4 1 146.09 111.62 24.42 o -11 4 1 1487.76 1552.25 45.35 o -10 4 1 3752.54 3690.51 76.74 o -9 4 1 446.93 453.47 20.93 o -8 4 1 124.94 122.09 10.46 o -7 4 1 2378.21 2431.27 31.39 o -6 4 1 1672.77 1792.93 24.42 o -5 4 1 255.81 209.29 6.98 o -4 4 1 3248.45 3090.54 31.39 o -3 4 1 61.65 76.74 6.98 o -2 4 1 54.81 62.79 3.49 o -1 4 1 283.54 331.38 6.98 o 0 4 1 37196.69 39154.96 345.33 o 1 4 1 3448.97 3850.96 31.39 o 2 4 1 20397.11 21016.36 177.90 o 3 4 1 4734.35 4907.89 52.32 o 4 4 1 963.74 1077.85 13.95 o 5 4 1 17.34 41.86 6.98 o 6 4 1 40.34 6.98 6.98 o 7 4 1 88.96 83.72 10.46 o 8 4 1 10.87 41.86 13.95 o 9 4 1 20.76 6.98 17.44 o 10 4 1 888.36 767.40 27.91 o 11 4 1 520.50 512.76 31.39 o 12 4 1 1413.50 1454.58 55.81 o 13 4 1 548.25 544.16 34.88 o 14 4 1 39.50 10.46 45.35 o 15 4 1 378.85 352.31 45.35 o -15 5 1 102.00 139.53 38.37 o -14 5 1 1408.99 1360.40 62.79 o -13 5 1 28.93 20.93 34.88 o -12 5 1 2121.20 2159.19 59.30 o -11 5 1 3334.18 3254.48 66.28 o -10 5 1 1698.72 1608.06 38.37 o -9 5 1 608.15 603.46 20.93 o -8 5 1 23.22 17.44 10.46 o -7 5 1 1675.85 1772.00 24.42 o -6 5 1 1610.04 1468.53 20.93 o -5 5 1 563.56 495.32 10.46 o -4 5 1 226.93 174.41 6.98 o -3 5 1 3329.93 3121.93 31.39 o -2 5 1 2668.27 2738.23 24.42 o -1 5 1 2166.58 1932.46 17.44 o 0 5 1 5956.44 5957.83 52.32 o 1 5 1 5653.13 5556.69 45.35 o 2 5 1 3893.79 3843.99 34.88 o 3 5 1 7547.60 7886.80 73.25 o 4 5 1 5201.64 5392.75 59.30 o 5 5 1 342.70 334.87 10.46 o 6 5 1 2322.01 2455.69 31.39 o 7 5 1 1100.62 1119.71 20.93 o 8 5 1 8174.60 8012.38 111.62 o 9 5 1 3091.04 3073.10 52.32 o 10 5 1 8879.59 8553.05 153.48 o 11 5 1 1384.48 1342.95 45.35 o 12 5 1 1469.19 1503.41 52.32 o 13 5 1 594.39 603.46 41.86 o 14 5 1 517.04 481.37 41.86 o 15 5 1 1371.92 1465.04 76.74 o -15 6 1 571.41 460.44 45.35 o -14 6 1 50.60 17.44 38.37 o -13 6 1 1944.87 1848.74 69.76 o -12 6 1 641.86 620.90 45.35 o -11 6 1 1622.78 1580.15 48.83 o -10 6 1 3.34 52.32 17.44 o -9 6 1 1162.51 1213.89 27.91 o -8 6 1 462.00 411.61 13.95 o -7 6 1 2466.40 2368.48 31.39 o -6 6 1 2519.54 2612.66 34.88 o -5 6 1 4029.30 4573.02 48.83 o -4 6 1 2026.95 2002.22 20.93 o -3 6 1 3742.87 4234.67 38.37 o -2 6 1 7356.78 7506.59 66.28 o -1 6 1 0.10 -3.49 3.49 o 0 6 1 9117.24 9055.35 76.74 o 1 6 1 301.68 415.09 6.98 o 2 6 1 36.34 48.83 6.98 o 3 6 1 489.10 617.41 10.46 o 4 6 1 94.32 115.11 6.98 o 5 6 1 1648.06 1775.49 24.42 o 6 6 1 576.49 537.18 13.95 o 7 6 1 2198.90 2183.61 31.39 o 8 6 1 1174.20 1172.03 27.91 o 9 6 1 6.87 34.88 13.95 o 10 6 1 60.50 66.28 17.44 o 11 6 1 58.68 48.83 20.93 o 12 6 1 997.51 927.86 45.35 o 13 6 1 38.23 115.11 34.88 o 14 6 1 46.23 13.95 41.86 o 15 6 1 19.64 52.32 45.35 o -15 7 1 4.56 -20.93 34.88 o -14 7 1 3703.43 3941.66 156.97 o -13 7 1 64.96 48.83 31.39 o -12 7 1 3412.54 3303.32 101.16 o -11 7 1 614.42 586.02 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