#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/31/2013118.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_2013118_Fobs loop_ _publ_author_name 'Liu, Xiaoming' 'Kilner, Colin A.' 'Halcrow, Malcolm A.' _publ_section_title ; Hexa-\m-chloro-\m~4~-oxo-tetrakis{[5-(2,4,6-trimethylphenyl)pyrazole-\kN^2^]copper(II)} ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m100 _journal_page_last m102 _journal_volume 59 _journal_year 2003 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.445 _cell_angle_gamma 90.000 _cell_length_a 21.6279 _cell_length_b 11.8266 _cell_length_c 20.8023 _exptl_crystal_F_000 2504.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file bm1524Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' XL072601B' _shelx_refln_list_code 4 _shelx_f_calc_maximum 498.83 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 24215.54 24260.06 1203.87 o 6 0 0 32186.48 35129.68 632.54 o 8 0 0 57574.70 61946.98 1255.15 o 10 0 0 80986.30 89844.07 1929.39 o 12 0 0 85252.55 88534.69 2044.85 o 14 0 0 100933.04 113893.00 2702.26 o 16 0 0 47151.15 49205.87 1382.26 o 18 0 0 4356.73 4400.94 130.23 o 20 0 0 68.73 57.93 29.65 o 22 0 0 6.58 32.78 24.42 o 24 0 0 644.78 679.67 47.50 o 26 0 0 20864.88 19052.29 793.51 o 3 1 0 226192.97 100113.76 20635.58 o 5 1 0 3908.81 2651.77 50.41 o 7 1 0 147.36 137.48 8.99 o 9 1 0 31450.64 33886.12 447.91 o 11 1 0 66449.17 71355.99 881.68 o 13 1 0 33703.36 34725.55 495.96 o 15 1 0 22586.07 22658.05 325.28 o 17 1 0 11324.73 11522.44 186.60 o 19 1 0 1475.55 1607.55 43.83 o 21 1 0 715.76 701.92 26.40 o 23 1 0 851.56 747.88 27.80 o 25 1 0 5478.52 5018.86 227.08 o 27 1 0 3760.87 3202.29 131.02 o 0 2 0 21858.68 20242.24 2304.38 o 2 2 0 16021.18 15571.64 422.94 o 4 2 0 43.89 204.37 31.55 o 6 2 0 5352.90 6783.24 113.21 o 8 2 0 20384.53 20939.80 358.99 o 10 2 0 22949.34 23754.27 375.19 o 12 2 0 4405.15 4395.61 61.23 o 14 2 0 461.40 314.81 12.56 o 16 2 0 6142.41 6317.19 92.71 o 18 2 0 5360.67 5554.53 94.24 o 20 2 0 145.46 173.79 17.70 o 22 2 0 30.05 42.42 29.84 o 24 2 0 96.76 72.05 28.81 o 26 2 0 408.12 319.85 62.92 o 1 3 0 22.69 145.27 9.20 o 3 3 0 9213.31 10109.07 189.33 o 5 3 0 2746.20 2492.44 71.19 o 7 3 0 64092.38 66317.06 956.74 o 9 3 0 60198.62 62861.41 1129.32 o 11 3 0 16.22 46.64 13.87 o 13 3 0 1055.94 920.95 20.55 o 15 3 0 4229.68 4860.20 96.76 o 17 3 0 11648.05 12254.45 199.21 o 19 3 0 10916.77 11639.86 215.70 o 21 3 0 4147.95 4269.70 101.21 o 23 3 0 1022.35 901.76 36.63 o 25 3 0 512.57 488.25 39.90 o 27 3 0 3.22 22.33 54.07 o 0 4 0 769.75 591.98 21.27 o 2 4 0 570.48 812.85 20.78 o 4 4 0 18834.81 18021.16 329.54 o 6 4 0 101652.99 108627.55 1921.58 o 8 4 0 62149.91 63377.64 1269.35 o 10 4 0 8921.61 8742.07 217.40 o 12 4 0 8016.03 8388.88 172.92 o 14 4 0 7088.07 7716.68 167.05 o 16 4 0 4.70 17.43 13.47 o 18 4 0 7699.22 7846.13 196.60 o 20 4 0 13893.07 14185.17 358.80 o 22 4 0 1466.32 1476.26 44.80 o 24 4 0 50.81 29.58 30.93 o 26 4 0 14.76 42.95 93.00 o 1 5 0 120.46 148.30 11.11 o 3 5 0 203.43 322.78 16.90 o 5 5 0 155.25 52.62 12.26 o 7 5 0 21653.29 20765.76 442.24 o 9 5 0 25322.32 24000.26 460.37 o 11 5 0 4.22 0.08 15.75 o 13 5 0 6623.30 7131.48 120.90 o 15 5 0 324.44 320.81 21.26 o 17 5 0 2445.64 2542.89 80.66 o 19 5 0 4998.68 5015.82 149.75 o 21 5 0 678.45 683.61 42.73 o 23 5 0 1.63 2.60 31.51 o 25 5 0 0.78 -9.42 72.41 o 0 6 0 721.80 630.34 22.67 o 2 6 0 646.71 584.77 22.96 o 4 6 0 3896.73 3718.57 72.75 o 6 6 0 702.56 1064.35 21.61 o 8 6 0 3635.68 3616.46 69.87 o 10 6 0 353.45 273.20 18.97 o 12 6 0 1396.09 1267.24 44.00 o 14 6 0 844.42 889.64 42.01 o 16 6 0 2728.84 2865.74 87.70 o 18 6 0 2880.68 2952.37 86.06 o 20 6 0 179.18 178.30 20.88 o 22 6 0 7.15 29.51 22.25 o 24 6 0 73.64 -4.63 58.33 o 1 7 0 4627.36 4657.44 162.32 o 3 7 0 2640.58 2605.35 62.16 o 5 7 0 10759.73 10097.21 243.78 o 7 7 0 5487.69 5337.94 91.09 o 9 7 0 1684.65 1759.08 35.51 o 11 7 0 441.15 392.82 16.32 o 13 7 0 52.73 41.13 10.47 o 15 7 0 84.22 123.05 28.37 o 17 7 0 137.78 139.41 21.43 o 19 7 0 300.42 312.92 20.82 o 21 7 0 2349.24 2401.15 94.53 o 23 7 0 387.56 483.10 69.67 o 0 8 0 2385.39 2732.40 170.79 o 2 8 0 1607.46 1608.21 32.84 o 4 8 0 17890.61 18560.58 443.00 o 6 8 0 11706.26 12586.86 282.90 o 8 8 0 21411.55 22104.83 416.48 o 10 8 0 4113.63 4400.44 92.97 o 12 8 0 4459.29 4723.24 116.63 o 14 8 0 651.92 632.12 19.11 o 16 8 0 631.07 612.21 23.00 o 18 8 0 5481.30 5480.75 252.04 o 20 8 0 2544.48 2537.93 155.48 o 22 8 0 5003.83 4966.77 195.70 o 1 9 0 3964.34 3892.04 76.17 o 3 9 0 4575.57 4454.48 116.89 o 5 9 0 2694.95 2808.85 83.20 o 7 9 0 3174.10 3461.27 87.67 o 9 9 0 20.61 15.08 16.18 o 11 9 0 5383.27 5939.64 135.24 o 13 9 0 1773.59 2018.20 60.98 o 15 9 0 1999.29 2347.43 94.18 o 17 9 0 754.68 705.54 44.21 o 19 9 0 1380.87 1284.94 113.85 o 21 9 0 120.08 164.48 45.03 o 0 10 0 14640.12 14855.38 772.72 o 2 10 0 1090.03 1155.91 47.51 o 4 10 0 1799.74 1847.60 62.57 o 6 10 0 928.16 992.34 44.89 o 8 10 0 16.19 61.71 17.29 o 10 10 0 202.53 229.25 33.83 o 12 10 0 1218.20 1166.65 46.78 o 14 10 0 3641.05 3737.19 118.16 o 16 10 0 450.97 423.89 56.73 o 18 10 0 80.39 36.20 49.69 o 20 10 0 154.85 106.27 54.48 o 1 11 0 18512.10 19179.07 859.82 o 3 11 0 6143.49 6396.10 256.81 o 5 11 0 4598.51 4517.80 108.13 o 7 11 0 986.98 1061.82 41.90 o 9 11 0 2519.84 2583.24 100.51 o 11 11 0 6087.15 6809.03 201.56 o 13 11 0 4894.93 5072.04 156.23 o 15 11 0 4762.57 4847.50 148.24 o 17 11 0 929.61 939.18 58.24 o 19 11 0 82.03 159.10 69.59 o 0 12 0 10057.69 9609.06 595.44 o 2 12 0 13676.23 14067.29 495.20 o 4 12 0 10248.57 10693.06 409.58 o 6 12 0 5917.58 6448.52 237.95 o 8 12 0 5724.95 6204.53 284.65 o 10 12 0 5436.43 5965.32 257.58 o 12 12 0 6805.89 7093.66 288.33 o 14 12 0 3142.49 3129.17 134.94 o 16 12 0 1835.59 1995.63 132.10 o 1 13 0 736.65 641.40 29.49 o 3 13 0 1539.91 1551.67 60.70 o 5 13 0 4074.88 4227.60 134.45 o 7 13 0 6796.93 7290.76 412.51 o 9 13 0 6052.14 6794.64 241.94 o 11 13 0 547.10 612.27 70.72 o 13 13 0 31.65 119.76 37.12 o 0 14 0 13.40 10.65 78.45 o 2 14 0 132.53 113.18 46.15 o 4 14 0 1773.30 1679.93 78.39 o 6 14 0 4221.46 4118.88 183.02 o 8 14 0 3298.25 3253.97 193.23 o 10 14 0 879.81 760.09 87.77 o 1 15 0 4.69 -145.89 145.89 o 3 15 0 390.35 565.17 121.77 o 5 15 0 463.07 356.44 69.73 o -27 1 1 426.41 354.03 54.16 o -25 1 1 748.94 659.95 63.22 o -23 1 1 178.80 178.92 20.28 o -21 1 1 1760.31 1794.37 63.37 o -19 1 1 4119.75 4253.69 84.52 o -17 1 1 145.49 143.69 15.42 o -15 1 1 18453.10 19720.67 308.63 o -13 1 1 10947.13 11246.20 148.79 o -11 1 1 3435.98 3666.38 68.68 o -9 1 1 5581.86 4501.59 60.94 o -7 1 1 54172.38 56313.47 815.80 o -5 1 1 94105.35 110189.61 5643.01 o -3 1 1 6330.02 6227.28 951.57 o 3 1 1 6197.46 5616.74 288.26 o 5 1 1 54640.27 61841.93 1314.13 o 7 1 1 34195.50 35278.28 544.64 o 9 1 1 928.30 899.20 19.18 o 11 1 1 1807.53 1860.70 31.28 o 13 1 1 5450.72 5530.15 88.85 o 15 1 1 2510.45 2574.74 41.66 o 17 1 1 3440.68 3565.93 63.13 o 19 1 1 6399.52 6270.89 125.63 o 21 1 1 1740.26 1737.28 42.91 o 23 1 1 837.44 746.68 30.37 o 25 1 1 181.58 183.31 39.63 o 27 1 1 640.06 631.53 52.33 o -26 2 1 581.95 409.25 49.60 o -24 2 1 792.08 752.51 51.95 o -22 2 1 13784.43 13545.89 345.34 o -20 2 1 9993.68 9849.70 202.09 o -18 2 1 304.44 388.57 31.89 o -16 2 1 18.49 40.95 20.29 o -14 2 1 12755.05 13344.76 171.74 o -12 2 1 167.80 137.56 10.60 o -10 2 1 16778.00 16748.70 223.24 o -8 2 1 108973.91 118074.65 1704.21 o -6 2 1 72967.98 76850.23 1346.69 o -4 2 1 14585.55 16333.56 303.16 o -2 2 1 6945.61 6923.86 154.16 o 0 2 1 12626.82 12858.99 814.00 o 2 2 1 1518.34 1561.50 57.75 o 4 2 1 218906.38 274352.31 18125.50 o 6 2 1 219988.00 254388.38 5327.51 o 8 2 1 69129.96 73316.86 1028.15 o 10 2 1 13670.81 14896.14 221.76 o 12 2 1 8342.17 8520.95 139.33 o 14 2 1 44.15 52.04 12.56 o 16 2 1 5377.73 5274.93 99.49 o 18 2 1 10257.14 10996.51 217.64 o 20 2 1 22111.43 22341.29 420.68 o 22 2 1 8208.05 7465.56 153.24 o 24 2 1 40.96 75.74 31.59 o 26 2 1 752.15 567.03 47.25 o -27 3 1 605.46 533.11 57.67 o -25 3 1 47.23 24.03 30.17 o -23 3 1 1767.22 1496.93 92.77 o -21 3 1 7422.98 7238.73 198.90 o -19 3 1 9695.75 10048.89 214.16 o -17 3 1 4.67 -13.46 13.46 o -15 3 1 216.51 171.61 18.94 o -13 3 1 123.10 76.93 14.73 o -11 3 1 1189.69 1815.19 32.32 o -9 3 1 18566.25 19275.67 337.49 o -7 3 1 43697.46 45275.51 672.36 o -5 3 1 22512.51 22831.13 779.85 o -3 3 1 8861.16 8434.31 221.87 o -1 3 1 8654.35 9109.17 222.21 o 1 3 1 2178.43 2298.04 36.30 o 3 3 1 24741.91 23059.28 416.60 o 5 3 1 107682.46 115214.48 2072.07 o 7 3 1 70396.70 73038.72 1198.16 o 9 3 1 28183.98 29626.62 385.34 o 11 3 1 8.14 7.68 13.29 o 13 3 1 1862.99 2478.19 45.81 o 15 3 1 2231.23 2343.74 43.91 o 17 3 1 5951.66 6380.00 111.15 o 19 3 1 4233.43 4253.11 94.40 o 21 3 1 2085.26 1996.49 58.72 o 23 3 1 493.17 450.19 29.77 o 25 3 1 1.32 -4.19 37.25 o 27 3 1 124.75 51.88 67.45 o -26 4 1 179.77 88.75 60.70 o -24 4 1 9.69 -8.49 21.06 o -22 4 1 1.78 -3.47 17.45 o -20 4 1 82.08 56.94 19.40 o -18 4 1 2003.18 1914.29 59.96 o -16 4 1 584.70 542.35 19.03 o -14 4 1 209.76 246.34 17.99 o -12 4 1 7509.22 8217.61 162.79 o -10 4 1 2012.05 2183.24 48.36 o -8 4 1 5309.68 5772.75 165.87 o -6 4 1 1710.02 1956.60 40.50 o -4 4 1 4158.22 4110.23 79.73 o -2 4 1 1091.09 1440.77 40.05 o 0 4 1 5168.45 5680.07 114.57 o 2 4 1 257.04 180.05 11.49 o 4 4 1 9143.45 8458.74 150.67 o 6 4 1 20084.69 21451.91 338.92 o 8 4 1 3887.36 4548.81 96.13 o 10 4 1 1616.13 1776.75 46.62 o 12 4 1 312.55 294.23 15.69 o 14 4 1 5620.81 5658.25 96.03 o 16 4 1 1301.51 1288.73 29.38 o 18 4 1 973.94 1076.25 45.68 o 20 4 1 48.45 51.70 24.68 o 22 4 1 14.76 5.19 20.85 o 24 4 1 6.47 63.69 34.62 o 26 4 1 12.65 -20.28 59.07 o -25 5 1 274.00 277.23 81.06 o -23 5 1 12.10 26.12 29.97 o -21 5 1 17.65 26.83 20.56 o -19 5 1 2185.99 2210.36 51.74 o -17 5 1 1423.15 1414.77 34.60 o -15 5 1 6416.15 6776.93 116.88 o -13 5 1 27862.06 28400.94 576.46 o -11 5 1 12325.78 12052.68 241.78 o -9 5 1 1433.48 1444.29 56.69 o -7 5 1 580.85 532.87 26.47 o -5 5 1 4555.99 4127.91 79.26 o -3 5 1 36782.43 35739.65 672.03 o -1 5 1 52655.86 54021.11 930.87 o 1 5 1 51998.32 50853.76 1162.51 o 3 5 1 18437.13 17373.04 407.44 o 5 5 1 4884.95 4536.19 83.19 o 7 5 1 7146.74 8475.10 183.41 o 9 5 1 805.35 849.17 26.37 o 11 5 1 1772.76 1493.90 39.48 o 13 5 1 27373.87 28725.65 660.79 o 15 5 1 17651.46 18279.05 433.16 o 17 5 1 4465.19 4872.02 100.81 o 19 5 1 864.77 752.43 29.16 o 21 5 1 48.55 38.33 19.11 o 23 5 1 575.47 501.54 33.01 o 25 5 1 1894.13 1981.03 159.69 o -24 6 1 1548.98 1529.97 207.05 o -22 6 1 139.64 155.22 27.27 o -20 6 1 325.58 339.21 30.49 o -18 6 1 280.88 247.98 18.20 o -16 6 1 6034.47 6583.99 204.52 o -14 6 1 32340.48 34479.96 897.16 o -12 6 1 46278.73 47378.50 1208.83 o -10 6 1 3390.03 3121.55 97.73 o -8 6 1 967.33 917.71 26.12 o -6 6 1 76.85 203.93 12.19 o -4 6 1 52066.26 53920.75 1302.73 o -2 6 1 76927.22 82508.21 2106.82 o 0 6 1 29992.72 28445.76 681.18 o 2 6 1 67011.20 70031.82 1336.87 o 4 6 1 11650.47 10459.26 217.74 o 6 6 1 9775.71 9670.80 145.49 o 8 6 1 2926.06 3052.76 55.12 o 10 6 1 8135.32 8349.51 138.80 o 12 6 1 34102.60 35033.89 986.74 o 14 6 1 35325.14 37922.20 970.65 o 16 6 1 12254.94 13103.66 370.82 o 18 6 1 2308.12 2351.99 75.02 o 20 6 1 80.28 82.84 20.13 o 22 6 1 2455.31 2214.26 165.13 o 24 6 1 4697.30 4231.81 465.20 o -23 7 1 735.35 700.55 58.76 o -21 7 1 680.59 736.94 49.75 o -19 7 1 61.75 111.81 17.62 o -17 7 1 207.53 210.80 16.25 o -15 7 1 7860.19 7897.60 214.96 o -13 7 1 6590.05 6834.09 210.51 o -11 7 1 6380.40 7077.31 170.96 o -9 7 1 999.68 878.35 25.93 o -7 7 1 217.36 295.77 12.68 o -5 7 1 17894.76 18323.69 369.35 o -3 7 1 17642.36 17205.48 405.32 o -1 7 1 12524.62 12305.91 248.98 o 1 7 1 9418.38 9139.67 218.13 o 3 7 1 7295.47 7130.80 207.01 o 5 7 1 14193.46 14671.18 383.33 o 7 7 1 2071.53 1943.06 48.63 o 9 7 1 3936.80 3789.61 77.88 o 11 7 1 8712.34 9034.52 253.33 o 13 7 1 15201.55 15298.62 318.32 o 15 7 1 6809.17 6957.78 263.95 o 17 7 1 262.16 226.78 18.21 o 19 7 1 16.45 -2.92 16.99 o 21 7 1 1260.25 1408.18 73.77 o 23 7 1 926.54 865.94 84.13 o -22 8 1 333.02 340.82 50.64 o -20 8 1 2109.07 2270.18 91.52 o -18 8 1 13.83 1.44 34.87 o -16 8 1 269.83 274.33 27.62 o -14 8 1 613.85 498.64 29.53 o -12 8 1 2119.45 2235.06 50.53 o -10 8 1 1573.56 1659.70 37.66 o -8 8 1 6560.48 6949.25 182.86 o -6 8 1 6756.19 6504.90 166.16 o -4 8 1 7207.93 6733.52 161.89 o -2 8 1 584.60 571.63 20.08 o 0 8 1 3.59 23.76 17.46 o 2 8 1 545.55 627.39 27.75 o 4 8 1 2190.57 1940.56 67.86 o 6 8 1 25388.34 27733.88 703.34 o 8 8 1 10029.32 10446.18 181.01 o 10 8 1 527.93 567.41 20.25 o 12 8 1 796.22 817.40 50.13 o 14 8 1 3846.87 3601.54 107.58 o 16 8 1 26.62 42.61 18.85 o 18 8 1 413.12 330.06 39.06 o 20 8 1 1346.98 1396.01 91.80 o 22 8 1 2527.20 2665.28 127.48 o -21 9 1 4147.33 3937.28 240.30 o -19 9 1 751.20 737.82 45.90 o -17 9 1 1033.12 1085.27 49.39 o -15 9 1 2.28 26.91 30.32 o -13 9 1 6.14 13.38 41.81 o -11 9 1 3778.13 3683.67 87.96 o -9 9 1 178.00 222.05 15.50 o -7 9 1 6027.57 6217.19 166.04 o -5 9 1 35847.51 37796.33 989.42 o -3 9 1 21426.87 21724.98 467.07 o -1 9 1 1663.86 1447.22 73.46 o 1 9 1 5144.83 5361.73 177.83 o 3 9 1 1523.74 1649.08 73.98 o 5 9 1 30321.71 31135.61 971.05 o 7 9 1 7070.48 7304.83 166.29 o 9 9 1 9308.80 10140.80 262.01 o 11 9 1 3186.96 3466.42 82.39 o 13 9 1 107.16 70.26 30.40 o 15 9 1 556.11 540.30 40.54 o 17 9 1 193.98 107.36 43.22 o 19 9 1 653.13 716.07 54.04 o 21 9 1 4059.86 4344.00 221.24 o -20 10 1 172.17 153.69 55.67 o -18 10 1 149.60 77.96 42.65 o -16 10 1 1.48 -20.18 33.26 o -14 10 1 25.96 77.41 31.39 o -12 10 1 146.83 198.08 33.72 o -10 10 1 69.37 47.93 21.87 o -8 10 1 557.55 613.91 49.49 o -6 10 1 2189.53 2290.39 102.04 o -4 10 1 6887.52 7024.84 201.60 o -2 10 1 371.09 430.97 30.09 o 0 10 1 1798.57 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