#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/41/2014195.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_2014195_Fobs loop_ _publ_author_name 'Lyakhov, Alexander S.' 'Gaponik, Pavel N.' 'Degtyarik, Michail M.' 'Ivashkevich, Ludmila S.' _publ_section_title ; Hexa-\m~2~-chloro-\m~4~-oxo-tetrakis[(2-ethyltetrazole-\kN^4^)copper(II)] ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m399 _journal_page_last m401 _journal_volume 60 _journal_year 2004 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.0690 _cell_length_b 16.0690 _cell_length_c 11.8360 _exptl_crystal_F_000 1736.00 _reflns_d_resolution_high 0.7099 _[local]_cod_data_source_file jz1637Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mi1 in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 403.09 _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, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 0 2 0 53553.07 60362.61 2180.75 o 2 2 0 65512.99 75487.80 817.59 o -2 4 0 12185.65 13620.47 239.51 o 0 4 0 1749.54 1681.73 63.58 o 2 4 0 6505.24 7205.72 129.51 o 4 4 0 10243.65 11434.47 207.35 o -4 6 0 2080.96 1889.86 40.44 o -2 6 0 4970.37 4498.22 88.84 o 0 6 0 7413.22 7063.13 101.19 o 2 6 0 9991.17 11540.97 223.87 o 4 6 0 74425.77 75487.95 871.30 o 6 6 0 41589.49 42502.50 628.24 o -6 8 0 10821.08 10765.39 212.92 o -4 8 0 43053.27 43624.70 655.96 o -2 8 0 21078.64 20479.93 403.01 o 0 8 0 49224.71 49073.87 513.28 o 2 8 0 7568.49 8385.19 158.30 o 4 8 0 111100.68 116294.16 1259.57 o 6 8 0 88796.92 91429.92 1104.99 o 8 8 0 57662.08 59599.16 917.85 o -8 10 0 2890.85 2815.29 61.59 o -6 10 0 15389.06 15545.97 307.30 o -4 10 0 8452.37 8199.42 162.17 o -2 10 0 4776.47 4597.41 96.86 o 0 10 0 5342.23 5728.13 191.44 o 2 10 0 4.53 41.86 14.47 o 4 10 0 34940.34 35574.00 643.77 o 6 10 0 18270.34 18652.77 345.77 o 8 10 0 15421.05 14831.87 306.40 o 10 10 0 78.50 97.53 20.16 o -10 12 0 9634.60 9752.61 222.43 o -8 12 0 2291.54 2164.22 55.76 o -6 12 0 476.06 462.23 30.14 o -4 12 0 7618.65 7806.41 163.36 o -2 12 0 16145.33 16079.11 325.62 o 0 12 0 9232.50 9685.85 468.08 o 2 12 0 30424.37 33118.56 649.59 o 4 12 0 2574.11 2559.52 58.42 o 6 12 0 1720.41 1949.19 52.19 o 8 12 0 9367.27 9669.48 203.45 o 10 12 0 118.21 102.85 31.16 o 12 12 0 6756.05 6447.24 143.73 o -12 14 0 88.79 79.72 29.46 o -10 14 0 1564.37 1680.27 58.42 o -8 14 0 3155.39 2949.11 75.08 o -6 14 0 410.14 464.46 32.98 o -4 14 0 27697.14 26889.31 595.44 o -2 14 0 16762.46 17033.32 365.53 o 0 14 0 7565.25 7815.51 126.61 o 2 14 0 784.93 786.87 37.62 o 4 14 0 3183.46 3419.29 77.06 o 6 14 0 11626.01 12269.87 253.08 o 8 14 0 584.76 549.04 38.70 o 10 14 0 4883.58 4875.62 108.58 o 12 14 0 1857.40 1975.41 65.81 o 14 14 0 2503.78 2730.51 84.88 o -14 16 0 6.76 59.74 34.03 o -12 16 0 6.74 14.82 24.62 o -10 16 0 1259.87 1286.30 57.23 o -8 16 0 134.91 148.56 28.32 o -6 16 0 2509.54 2512.98 75.69 o -4 16 0 19824.69 20578.91 498.08 o -2 16 0 23768.19 24682.64 607.61 o 0 16 0 3047.51 2950.70 92.31 o 2 16 0 109.22 134.41 29.98 o 4 16 0 12247.21 13414.37 272.36 o 6 16 0 3398.65 3741.04 88.23 o 8 16 0 174.79 193.50 29.04 o 10 16 0 205.90 161.66 30.79 o 12 16 0 7149.74 7494.03 173.52 o 14 16 0 3467.98 3518.55 101.57 o 16 16 0 1.50 2.85 24.13 o -12 18 0 369.19 431.48 45.80 o -10 18 0 978.08 1082.66 56.67 o -8 18 0 52.44 28.13 28.91 o -6 18 0 149.62 194.23 35.88 o -4 18 0 23.94 37.65 21.23 o -2 18 0 206.12 304.78 35.45 o 0 18 0 900.51 935.45 37.19 o 2 18 0 1536.48 1708.10 63.73 o 4 18 0 783.38 842.31 46.01 o 6 18 0 59.73 39.26 32.66 o 8 18 0 300.43 351.15 45.36 o 10 18 0 3237.49 3796.24 102.98 o 12 18 0 4163.19 4808.78 133.68 o -10 20 0 5184.13 6571.25 196.84 o -8 20 0 1474.56 1912.38 91.54 o -6 20 0 5.32 38.55 27.07 o -4 20 0 1998.38 2564.17 106.48 o -2 20 0 1639.48 2183.34 88.37 o 0 20 0 150.84 156.86 26.77 o 2 20 0 4.58 3.99 26.85 o 4 20 0 35.91 -5.97 27.21 o 6 20 0 1159.73 1246.12 69.74 o 8 20 0 706.66 741.18 57.35 o 10 20 0 269.72 221.48 37.46 o -4 22 0 391.73 513.72 46.32 o -2 22 0 300.25 390.59 43.05 o 0 22 0 255.45 268.40 26.15 o 2 22 0 2498.18 2603.46 114.01 o 4 22 0 3063.64 3201.05 111.56 o 0 1 1 61179.63 58089.48 1409.63 o -1 2 1 8655.08 10727.65 165.98 o 1 2 1 157826.73 170146.53 5412.34 o -2 3 1 233.10 373.80 9.38 o 0 3 1 9095.47 9807.25 372.92 o 2 3 1 36399.91 43662.71 394.62 o -3 4 1 16321.84 17835.52 295.00 o -1 4 1 8723.98 10564.08 153.12 o 1 4 1 1374.05 1832.01 27.76 o 3 4 1 9624.73 10482.90 184.53 o -4 5 1 3967.51 4319.65 61.03 o -2 5 1 6428.44 7540.34 143.26 o 0 5 1 795.37 1065.63 23.86 o 2 5 1 48150.27 51523.50 885.04 o 4 5 1 4546.41 4751.25 128.40 o -5 6 1 5062.28 5468.39 77.48 o -3 6 1 13232.97 12711.38 170.27 o -1 6 1 6177.81 6725.91 89.72 o 1 6 1 281.45 259.38 26.90 o 3 6 1 29385.14 28671.20 1295.61 o 5 6 1 48993.05 47284.11 2139.85 o -6 7 1 2243.38 2206.22 34.47 o -4 7 1 25272.73 26493.02 495.50 o -2 7 1 30317.92 31886.26 566.56 o 0 7 1 25666.79 24707.37 535.95 o 2 7 1 8543.60 8217.87 372.39 o 4 7 1 21731.13 21239.70 291.51 o 6 7 1 31698.32 30725.25 810.78 o -7 8 1 24361.18 22096.21 434.20 o -5 8 1 192.14 217.64 35.88 o -3 8 1 10532.88 10723.36 296.83 o -1 8 1 23937.44 25621.95 519.64 o 1 8 1 51232.48 50132.31 2166.51 o 3 8 1 8003.67 7763.51 110.72 o 5 8 1 18237.76 16664.34 227.77 o 7 8 1 11627.17 10682.12 150.34 o -8 9 1 4678.45 4258.37 63.04 o -6 9 1 6287.21 6257.48 163.55 o -4 9 1 6218.25 5661.45 173.84 o -2 9 1 9632.36 9596.46 139.31 o 0 9 1 23494.27 24511.53 628.94 o 2 9 1 1609.96 1789.69 49.08 o 4 9 1 16382.66 15906.78 205.83 o 6 9 1 9707.43 9575.78 198.64 o 8 9 1 4671.22 4229.56 86.70 o -9 10 1 1073.26 1006.46 27.70 o -7 10 1 16574.21 16156.06 482.62 o -5 10 1 10003.36 9387.78 137.88 o -3 10 1 540.62 391.46 15.04 o -1 10 1 4103.46 4385.05 108.68 o 1 10 1 4253.22 3980.20 57.16 o 3 10 1 910.23 995.94 24.01 o 5 10 1 747.88 688.03 82.63 o 7 10 1 5113.05 4454.58 151.07 o 9 10 1 3085.14 2695.79 71.58 o -10 11 1 5067.99 4506.02 247.88 o -8 11 1 1985.82 1800.02 34.18 o -6 11 1 4102.18 3703.16 113.61 o -4 11 1 11.26 52.04 13.45 o -2 11 1 2519.77 2621.10 41.63 o 0 11 1 5557.79 5318.58 145.91 o 2 11 1 17952.51 17704.18 238.80 o 4 11 1 16459.32 14718.13 505.75 o 6 11 1 18.50 36.59 22.95 o 8 11 1 28.89 75.64 14.60 o 10 11 1 3700.55 3351.93 54.00 o -11 12 1 4265.63 3913.72 62.86 o -9 12 1 4390.86 4215.08 177.73 o -7 12 1 4358.79 3773.85 56.58 o -5 12 1 7539.56 7118.30 108.74 o -3 12 1 18262.72 18652.21 253.59 o -1 12 1 234.55 293.41 24.39 o 1 12 1 5844.84 5692.83 79.36 o 3 12 1 597.62 584.25 21.03 o 5 12 1 275.18 268.74 17.61 o 7 12 1 758.60 771.22 25.36 o 9 12 1 7714.68 6958.52 173.75 o 11 12 1 255.07 247.45 19.69 o -12 13 1 799.23 758.86 29.08 o -10 13 1 3723.81 3382.64 100.73 o -8 13 1 4729.81 4390.30 85.94 o -6 13 1 4734.12 4370.29 66.70 o -4 13 1 35.38 46.93 20.12 o -2 13 1 7118.88 7306.49 313.16 o 0 13 1 8096.18 8242.41 197.60 o 2 13 1 4843.51 4881.70 71.18 o 4 13 1 15.52 14.89 13.99 o 6 13 1 13.09 20.77 16.52 o 8 13 1 1137.22 1037.71 31.71 o 10 13 1 814.61 772.51 29.68 o 12 13 1 183.60 146.34 33.19 o -13 14 1 371.21 355.39 26.95 o -11 14 1 2295.18 2177.66 51.28 o -9 14 1 110.49 118.41 17.96 o -7 14 1 376.04 390.01 21.26 o -5 14 1 29.24 38.63 13.22 o -3 14 1 8874.92 9171.70 139.56 o -1 14 1 1044.43 1119.51 30.66 o 1 14 1 2198.06 2136.06 40.43 o 3 14 1 6311.34 5988.90 161.00 o 5 14 1 3329.63 3384.67 53.39 o 7 14 1 120.64 102.13 18.79 o 9 14 1 1197.83 1018.65 33.82 o 11 14 1 739.30 684.63 64.10 o 13 14 1 608.51 581.44 63.61 o -14 15 1 169.94 107.27 25.46 o -12 15 1 1164.62 1071.05 39.88 o -10 15 1 218.08 224.77 20.49 o -8 15 1 88.13 33.90 19.13 o -6 15 1 3587.56 3390.68 56.96 o -4 15 1 6231.74 6034.64 92.80 o -2 15 1 11231.30 11082.29 176.01 o 0 15 1 26.73 49.83 10.83 o 2 15 1 584.22 602.85 26.78 o 4 15 1 6182.30 6367.07 252.57 o 6 15 1 7328.71 7333.37 252.27 o 8 15 1 73.46 87.09 18.31 o 10 15 1 33.62 38.60 30.05 o 12 15 1 979.20 873.67 45.85 o 14 15 1 3318.81 3020.02 82.90 o -15 16 1 617.20 599.30 35.21 o -13 16 1 460.94 519.84 29.65 o -11 16 1 25.00 55.77 18.54 o -9 16 1 608.77 552.19 27.48 o -7 16 1 495.44 490.95 28.25 o -5 16 1 493.31 425.29 26.08 o -3 16 1 4850.05 5172.45 83.85 o -1 16 1 3936.96 4087.36 78.60 o 1 16 1 3884.76 3554.25 86.97 o 3 16 1 3589.40 3492.61 58.78 o 5 16 1 6761.32 7063.66 108.10 o 7 16 1 1673.75 1545.04 39.95 o 9 16 1 17.32 0.52 21.36 o 11 16 1 912.36 823.24 45.52 o 13 16 1 856.18 727.84 36.61 o 15 16 1 7.87 15.97 20.35 o -14 17 1 429.86 397.74 59.22 o -12 17 1 869.50 917.42 67.70 o -10 17 1 22.71 61.83 19.71 o -8 17 1 524.02 586.03 31.31 o -6 17 1 354.49 373.74 27.71 o -4 17 1 4528.14 4941.40 155.37 o -2 17 1 466.84 588.81 27.43 o 0 17 1 98.67 117.50 16.33 o 2 17 1 51.30 40.72 17.88 o 4 17 1 1240.96 1435.67 42.41 o 6 17 1 1213.45 1066.80 37.32 o 8 17 1 11.69 11.28 18.08 o 10 17 1 444.14 404.43 28.96 o 12 17 1 2224.57 2311.71 71.75 o 14 17 1 995.87 911.99 41.07 o -13 18 1 515.26 577.72 41.46 o -11 18 1 693.46 708.99 37.48 o -9 18 1 479.38 438.75 31.35 o -7 18 1 1272.31 1334.48 41.47 o -5 18 1 936.40 1050.11 39.93 o -3 18 1 2.19 10.86 17.58 o -1 18 1 831.84 982.10 36.65 o 1 18 1 1373.78 1433.40 44.27 o 3 18 1 67.66 93.92 36.14 o 5 18 1 676.66 638.93 44.80 o 7 18 1 9.71 22.87 20.40 o 9 18 1 50.25 44.03 21.38 o 11 18 1 118.16 133.33 25.22 o 13 18 1 905.33 982.16 43.25 o -12 19 1 302.72 217.03 30.40 o -10 19 1 1018.70 1049.98 61.35 o -8 19 1 309.91 350.62 29.62 o -6 19 1 16.99 7.62 19.21 o -4 19 1 183.39 237.16 40.62 o -2 19 1 2705.30 3034.74 65.49 o 0 19 1 553.70 627.34 43.72 o 2 19 1 634.15 554.13 32.86 o 4 19 1 316.84 269.20 25.14 o 6 19 1 519.06 517.45 30.00 o 8 19 1 3053.90 2879.37 64.84 o 10 19 1 1472.97 1547.68 51.68 o 12 19 1 876.39 928.49 45.20 o -9 20 1 680.97 771.44 47.14 o -7 20 1 175.53 226.38 35.95 o -5 20 1 494.37 608.33 43.34 o -3 20 1 749.70 900.48 39.73 o -1 20 1 272.44 381.21 28.53 o 1 20 1 526.60 518.18 38.62 o 3 20 1 194.94 192.65 23.79 o 5 20 1 199.22 186.34 23.51 o 7 20 1 144.58 168.93 25.14 o 9 20 1 390.41 384.97 32.51 o -8 21 1 355.20 396.81 33.96 o -6 21 1 17.36 1.68 20.32 o -4 21 1 324.27 448.36 32.85 o -2 21 1 583.07 691.28 39.47 o 0 21 1 390.57 456.74 28.39 o 2 21 1 26.69 -14.72 20.09 o 4 21 1 483.06 465.86 32.21 o 6 21 1 1153.84 1147.95 47.39 o 8 21 1 174.82 168.92 26.22 o -5 22 1 43.22 44.54 26.58 o -3 22 1 419.88 508.64 35.66 o -1 22 1 7.94 21.55 16.82 o 1 22 1 368.35 341.21 31.40 o 3 22 1 754.26 796.16 40.20 o 5 22 1 89.51 85.01 24.43 o 1 1 2 17342.02 16792.27 382.30 o 0 2 2 2339.25 2413.74 44.47 o 2 2 2 132709.80 124643.05 3061.94 o -1 3 2 7700.53 8126.00 202.33 o 1 3 2 36443.80 39003.63 754.24 o 3 3 2 89698.55 104921.33 1635.29 o -2 4 2 27687.38 29836.58 577.99 o 0 4 2 31444.00 30668.48 395.95 o 2 4 2 61150.04 66203.77 971.03 o 4 4 2 77395.25 84037.69 1103.73 o -3 5 2 4370.59 4696.43 103.03 o -1 5 2 5214.03 5366.47 132.64 o 1 5 2 24950.94 28211.51 471.20 o 3 5 2 528.21 622.30 22.12 o 5 5 2 6.50 -9.58 9.58 o -4 6 2 17787.87 20752.69 416.17 o -2 6 2 783.55 1130.28 29.25 o 0 6 2 24.16 66.01 24.12 o 2 6 2 22903.18 21444.61 399.52 o 4 6 2 66342.88 72526.78 925.41 o 6 6 2 242.85 227.14 17.51 o -5 7 2 17951.38 18652.52 358.56 o -3 7 2 25710.63 26696.77 499.08 o -1 7 2 12867.85 12464.12 261.64 o 1 7 2 21264.08 20704.03 412.76 o 3 7 2 524.28 550.52 23.59 o 5 7 2 24958.53 26716.53 513.21 o 7 7 2 2062.24 2319.84 50.59 o -6 8 2 15516.04 16757.89 324.69 o -4 8 2 10935.72 11708.67 232.18 o -2 8 2 470.60 534.49 22.92 o 0 8 2 2348.74 2431.52 202.81 o 2 8 2 523.45 645.28 25.41 o 4 8 2 15.08 32.87 11.65 o 6 8 2 2.07 -12.75 13.52 o 8 8 2 7210.70 7709.91 160.73 o -7 9 2 4666.65 4982.85 111.29 o -5 9 2 2267.61 2443.53 55.32 o -3 9 2 4549.73 5185.18 112.06 o -1 9 2 30603.77 34260.23 709.90 o 1 9 2 27935.09 26619.86 531.34 o 3 9 2 749.40 611.88 26.15 o 5 9 2 451.61 581.69 29.02 o 7 9 2 1159.98 1257.11 37.23 o 9 9 2 1601.36 1615.91 45.48 o -8 10 2 3244.47 3281.20 81.07 o -6 10 2 26953.42 27171.60 527.47 o -4 10 2 24719.64 25951.55 510.78 o -2 10 2 458.65 529.13 28.63 o 0 10 2 11021.48 10573.05 324.79 o 2 10 2 29400.11 29374.41 580.04 o 4 10 2 9507.27 9782.80 197.58 o 6 10 2 5.65 31.30 18.48 o 8 10 2 7038.85 6465.30 128.32 o 10 10 2 752.26 673.40 33.20 o -9 11 2 1463.82 1452.02 46.53 o -7 11 2 781.54 587.31 30.35 o -5 11 2 4439.12 4537.45 101.38 o -3 11 2 4902.80 5450.85 124.17 o -1 11 2 3285.02 3720.79 90.09 o 1 11 2 1234.63 1432.90 43.06 o 3 11 2 500.33 493.65 26.25 o 5 11 2 347.63 239.58 22.66 o 7 11 2 1925.19 1823.96 49.84 o 9 11 2 647.36 681.48 35.29 o 11 11 2 5785.59 5449.27 116.43 o -10 12 2 348.23 313.23 29.18 o -8 12 2 2608.19 2642.53 64.41 o -6 12 2 11048.20 11413.07 258.80 o -4 12 2 12841.22 13260.31 293.43 o -2 12 2 48.17 49.56 19.28 o 0 12 2 12934.59 13514.81 268.93 o 2 12 2 33777.02 32374.61 702.32 o 4 12 2 14192.05 13416.92 256.25 o 6 12 2 1025.49 944.34 36.86 o 8 12 2 19388.70 18334.38 355.60 o 10 12 2 8135.74 6951.42 157.95 o 12 12 2 990.49 892.61 42.89 o -11 13 2 3119.57 2879.14 72.24 o -9 13 2 8922.58 8359.83 182.31 o -7 13 2 1086.82 1005.78 48.98 o -5 13 2 2329.33 2373.83 63.22 o -3 13 2 257.76 294.25 31.14 o -1 13 2 1786.21 1613.88 51.08 o 1 13 2 18.26 21.19 22.28 o 3 13 2 13.53 22.64 17.76 o 5 13 2 3297.89 3054.53 68.83 o 7 13 2 518.67 534.58 31.86 o 9 13 2 219.88 161.92 26.60 o 11 13 2 1230.68 1161.06 47.67 o 13 13 2 58.64 77.30 24.52 o -12 14 2 148.53 122.66 43.19 o -10 14 2 97.16 96.20 23.91 o -8 14 2 360.60 390.12 33.75 o -6 14 2 41.19 16.30 22.05 o -4 14 2 586.74 673.46 41.82 o -2 14 2 138.14 172.19 24.24 o 0 14 2 5018.46 5114.92 200.66 o 2 14 2 1733.12 1715.68 53.99 o 4 14 2 382.90 408.08 30.05 o 6 14 2 538.16 561.60 34.33 o 8 14 2 3732.19 3403.79 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