#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200822.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_2200822_Fobs loop_ _publ_author_name 'N\"ather, Christian' 'Je\&s, Inke' _publ_section_title ; Hexa-\m~2~-chloro-tetrakis(2-ethylpyrazine-N)-\m~4~-oxo-tetracopper(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m4 _journal_page_last m6 _journal_volume 58 _journal_year 2002 _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 99.718 _cell_angle_gamma 90.000 _cell_length_a 13.1203 _cell_length_b 13.0461 _cell_length_c 20.7233 _exptl_crystal_F_000 1832.00 _reflns_d_resolution_high 0.7546 _[local]_cod_data_source_file bt6092Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cu4Cl6O-tetrakis(ethylpyrazin) in P2(1)/n (IJethy3)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.21 _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 6 0 0 19195.64 18959.69 216.55 o 8 0 0 384.56 425.61 47.03 o 10 0 0 1676.36 1520.81 84.47 o 3 1 0 643.22 508.34 41.60 o 4 1 0 2024.84 1979.53 43.49 o 5 1 0 6743.59 6257.75 55.75 o 6 1 0 3445.78 2923.62 43.07 o 7 1 0 32.55 55.58 27.86 o 8 1 0 18840.55 19643.97 338.44 o 9 1 0 59.01 28.46 37.18 o 10 1 0 26731.59 27665.62 226.48 o 11 1 0 1.69 5.87 63.78 o 12 1 0 2350.94 2438.57 110.01 o 13 1 0 366.06 509.34 90.70 o 1 2 0 7806.65 6376.16 90.48 o 2 2 0 6647.51 5798.26 102.99 o 3 2 0 1465.60 1301.34 36.61 o 4 2 0 3017.28 2788.91 33.62 o 5 2 0 3419.98 3470.11 43.65 o 6 2 0 7265.03 7155.86 82.48 o 8 2 0 10415.14 10502.05 141.25 o 9 2 0 450.48 456.68 30.57 o 10 2 0 872.20 851.10 38.66 o 11 2 0 1685.56 1683.84 76.04 o 12 2 0 325.46 419.64 76.92 o 13 2 0 104.47 124.75 72.03 o 14 2 0 2308.08 2279.51 89.01 o 1 3 0 5590.85 5274.52 101.44 o 2 3 0 87.96 67.10 26.80 o 3 3 0 2420.97 1933.49 32.97 o 4 3 0 6453.54 5740.79 41.42 o 5 3 0 9850.20 8852.36 88.28 o 6 3 0 28614.04 29437.41 174.02 o 7 3 0 17108.41 16713.13 258.01 o 8 3 0 2016.04 1934.10 31.29 o 9 3 0 146.65 161.68 31.81 o 10 3 0 414.12 444.55 31.66 o 11 3 0 494.52 496.63 31.23 o 12 3 0 5739.84 6320.05 69.87 o 13 3 0 842.61 904.59 76.31 o 14 3 0 1338.03 1362.29 96.11 o 15 3 0 122.54 166.40 65.82 o 16 3 0 669.79 673.54 85.19 o 0 4 0 5750.51 5137.13 56.00 o 1 4 0 17591.20 15985.67 170.07 o 3 4 0 2751.51 2062.20 29.96 o 4 4 0 10916.36 10133.92 89.80 o 5 4 0 597.09 609.62 24.87 o 6 4 0 8301.69 7737.28 44.19 o 7 4 0 34389.30 36729.80 425.39 o 8 4 0 4221.98 4072.86 42.40 o 9 4 0 3940.63 4241.52 70.32 o 10 4 0 89.32 107.35 32.07 o 11 4 0 208.79 212.70 29.25 o 12 4 0 15.32 16.21 28.23 o 13 4 0 613.55 590.22 42.26 o 14 4 0 14.17 16.67 79.98 o 15 4 0 12.46 66.75 63.85 o 16 4 0 130.45 174.90 75.74 o 1 5 0 2205.55 2120.61 27.20 o 2 5 0 12435.71 11803.59 140.28 o 3 5 0 27983.14 27241.02 181.38 o 4 5 0 327.09 331.47 21.38 o 5 5 0 234.62 184.30 22.59 o 6 5 0 8232.41 8488.81 57.08 o 7 5 0 16589.93 16529.97 177.52 o 8 5 0 4019.05 4130.81 90.54 o 9 5 0 6973.91 7524.71 176.65 o 10 5 0 698.61 678.26 31.42 o 11 5 0 142.11 162.63 29.73 o 12 5 0 13.72 14.81 26.24 o 13 5 0 449.98 497.05 31.09 o 14 5 0 3.82 18.53 45.64 o 15 5 0 429.08 426.34 82.46 o 16 5 0 1292.93 1307.24 88.57 o 0 6 0 1121.74 997.93 44.96 o 1 6 0 27141.64 25934.55 131.63 o 2 6 0 24349.06 24741.23 194.47 o 3 6 0 6400.02 6042.40 80.66 o 4 6 0 2010.55 1784.32 31.26 o 5 6 0 714.35 691.48 21.24 o 6 6 0 5907.53 5518.57 54.51 o 7 6 0 10912.88 11042.67 52.39 o 8 6 0 612.65 559.99 25.47 o 9 6 0 3081.25 3069.87 66.02 o 10 6 0 3820.40 4009.45 65.10 o 11 6 0 1321.66 1316.99 31.99 o 12 6 0 799.17 802.85 27.35 o 13 6 0 216.97 226.72 27.09 o 14 6 0 153.97 181.45 45.94 o 15 6 0 8.03 6.34 44.12 o 1 7 0 13964.21 14044.38 92.22 o 2 7 0 228.94 285.98 18.36 o 3 7 0 964.65 950.40 25.75 o 4 7 0 10605.78 10522.40 99.46 o 5 7 0 11040.26 10684.80 47.86 o 6 7 0 3503.77 3577.20 52.35 o 7 7 0 7935.46 8015.01 61.44 o 8 7 0 3321.61 3518.33 32.67 o 9 7 0 1838.21 1888.38 38.45 o 10 7 0 9.26 28.80 26.45 o 11 7 0 113.60 123.09 26.66 o 12 7 0 28.92 44.03 20.30 o 13 7 0 255.55 240.29 27.37 o 14 7 0 554.59 565.01 32.75 o 15 7 0 181.27 191.61 40.35 o 0 8 0 7156.22 7376.26 51.62 o 1 8 0 5842.57 5647.89 30.77 o 2 8 0 76.40 133.50 16.24 o 3 8 0 1327.31 1301.59 20.57 o 4 8 0 14549.44 14751.64 163.79 o 5 8 0 623.57 707.60 23.98 o 6 8 0 106.32 78.47 23.47 o 7 8 0 2005.91 2014.67 29.22 o 8 8 0 2772.62 2845.23 26.41 o 9 8 0 1748.84 1755.23 25.58 o 10 8 0 7.55 0.12 21.53 o 11 8 0 249.78 241.07 26.69 o 12 8 0 599.74 602.96 26.83 o 13 8 0 4792.65 4902.19 46.93 o 14 8 0 107.65 89.05 30.16 o 15 8 0 297.54 253.35 36.91 o 1 9 0 2638.30 2422.90 43.45 o 2 9 0 2068.69 1902.48 29.61 o 3 9 0 1258.37 1364.61 35.59 o 4 9 0 4340.19 4509.99 45.19 o 5 9 0 1776.01 1738.06 35.74 o 6 9 0 5793.08 6083.80 46.17 o 7 9 0 776.21 769.02 27.32 o 8 9 0 3218.92 3426.44 38.89 o 9 9 0 6433.45 6682.87 80.34 o 10 9 0 6083.94 6181.01 52.56 o 11 9 0 413.78 397.90 22.12 o 12 9 0 476.74 509.28 38.22 o 13 9 0 320.02 297.45 35.83 o 14 9 0 3486.39 3347.22 52.84 o 0 10 0 17981.82 19528.20 428.81 o 1 10 0 995.36 993.19 21.76 o 2 10 0 2646.97 2697.39 35.25 o 3 10 0 186.20 209.26 29.05 o 4 10 0 8740.53 9356.71 93.16 o 5 10 0 310.36 311.95 26.27 o 6 10 0 3699.42 3998.84 48.15 o 7 10 0 1151.65 1149.90 33.30 o 8 10 0 173.45 159.88 23.33 o 9 10 0 616.94 617.35 21.65 o 10 10 0 618.39 566.49 21.34 o 11 10 0 5100.57 5478.30 89.92 o 12 10 0 4.02 21.29 31.76 o 13 10 0 880.36 814.63 63.44 o 1 11 0 9429.15 10059.73 35.85 o 2 11 0 843.24 883.74 43.35 o 3 11 0 154.49 164.70 25.08 o 4 11 0 411.86 396.55 22.45 o 5 11 0 3.69 33.94 23.63 o 6 11 0 6.92 -11.21 21.05 o 7 11 0 8.17 -12.61 20.52 o 8 11 0 172.97 184.39 22.40 o 9 11 0 207.04 226.97 17.89 o 10 11 0 3.12 1.79 21.30 o 11 11 0 200.32 181.79 26.17 o 12 11 0 14.34 18.08 32.51 o 13 11 0 297.51 213.20 75.33 o 0 12 0 83.92 58.14 23.88 o 1 12 0 485.35 510.31 27.53 o 2 12 0 677.10 621.32 19.32 o 3 12 0 7610.90 8220.30 41.43 o 4 12 0 307.28 305.37 34.75 o 5 12 0 26.96 -15.62 20.64 o 6 12 0 2.11 15.20 22.41 o 7 12 0 99.54 87.61 19.78 o 8 12 0 332.62 293.54 19.69 o 9 12 0 579.96 602.23 24.39 o 10 12 0 27.00 6.90 19.25 o 11 12 0 3026.67 2851.72 62.99 o 12 12 0 457.27 394.38 33.87 o 1 13 0 1866.93 1888.83 21.67 o 2 13 0 2.33 9.84 19.89 o 3 13 0 78.80 34.91 18.47 o 4 13 0 384.86 452.54 23.38 o 5 13 0 857.83 917.04 17.62 o 6 13 0 1998.28 2167.44 21.50 o 7 13 0 3016.99 3179.65 40.58 o 8 13 0 358.35 372.16 24.11 o 9 13 0 324.40 296.86 25.87 o 10 13 0 258.20 150.92 23.13 o 11 13 0 747.89 613.63 46.90 o 0 14 0 368.80 420.19 75.33 o 1 14 0 1183.40 1226.72 23.71 o 2 14 0 332.85 396.43 17.30 o 3 14 0 2106.79 2162.97 37.18 o 4 14 0 1984.11 1922.64 41.82 o 5 14 0 1878.20 1947.09 51.32 o 6 14 0 290.11 385.38 20.44 o 7 14 0 13.54 -13.85 33.59 o 8 14 0 253.81 258.64 23.18 o 9 14 0 8.62 16.68 24.63 o 1 15 0 256.45 283.59 24.03 o 2 15 0 43.66 14.24 19.89 o 3 15 0 53.73 35.07 26.17 o 4 15 0 10.58 -15.91 21.21 o 5 15 0 813.64 838.24 22.79 o 6 15 0 18.41 3.98 23.35 o 7 15 0 41.64 60.51 22.16 o 8 15 0 1517.60 1236.31 110.69 o 0 16 0 44.85 84.61 25.41 o 1 16 0 481.47 476.78 29.87 o 2 16 0 475.81 402.21 31.07 o 3 16 0 131.69 193.60 30.97 o 4 16 0 484.29 403.10 42.24 o 5 16 0 47.86 45.90 22.08 o 6 16 0 47.33 24.12 21.63 o 1 17 0 127.61 86.28 19.12 o 2 17 0 103.60 103.03 33.25 o -13 0 1 119.05 145.64 62.48 o -11 0 1 10243.57 11178.57 219.83 o -9 0 1 7893.56 7162.99 81.78 o -7 0 1 39753.48 42417.86 344.03 o -5 0 1 3098.35 2627.61 54.81 o -3 0 1 1581.67 1443.32 61.06 o 7 0 1 24084.86 22882.95 209.90 o 9 0 1 25065.72 25468.99 216.28 o -13 1 1 4683.70 4894.69 114.97 o -12 1 1 313.61 391.65 47.96 o -11 1 1 2050.45 2134.44 52.61 o -10 1 1 27.87 51.71 32.50 o -9 1 1 15705.16 15854.68 282.06 o -8 1 1 5556.10 5334.63 112.10 o -7 1 1 1676.25 1316.63 30.19 o -6 1 1 3104.59 3164.55 40.90 o -5 1 1 1990.06 1532.24 36.06 o -4 1 1 1989.44 1924.11 38.70 o -3 1 1 40.84 41.19 36.00 o 2 1 1 2702.73 2215.60 51.19 o 3 1 1 9849.28 9081.60 195.10 o 4 1 1 3215.04 2661.42 51.50 o 5 1 1 3068.95 2774.79 65.01 o 6 1 1 13957.38 14769.86 163.54 o 7 1 1 131.18 97.92 34.31 o 8 1 1 869.90 709.37 44.85 o 9 1 1 946.60 983.43 74.47 o 10 1 1 1913.40 1858.68 84.03 o 11 1 1 12110.71 11574.68 150.44 o 12 1 1 1690.49 1703.63 101.41 o 13 1 1 914.70 984.68 93.55 o -14 2 1 901.91 769.91 94.22 o -13 2 1 3754.32 3908.25 105.76 o -12 2 1 65.68 54.16 45.41 o -11 2 1 68.36 51.36 31.77 o -10 2 1 9.18 20.60 30.45 o -9 2 1 1618.77 1501.05 30.84 o -8 2 1 58.16 73.32 23.17 o -7 2 1 2805.21 2773.71 34.91 o -5 2 1 6587.45 5648.79 64.26 o -4 2 1 1479.51 1221.91 32.50 o -3 2 1 195.50 192.85 31.22 o -2 2 1 10481.36 9235.99 77.59 o -1 2 1 6357.22 5141.24 44.04 o 0 2 1 12229.44 10873.83 73.79 o 2 2 1 956.54 675.73 34.46 o 3 2 1 1726.11 1557.69 32.30 o 4 2 1 2829.94 2365.23 39.55 o 5 2 1 7101.01 6951.36 78.51 o 6 2 1 995.98 1053.35 33.18 o 7 2 1 378.95 430.07 32.00 o 8 2 1 27.27 20.45 28.01 o 9 2 1 7832.70 7773.94 239.27 o 10 2 1 665.95 763.32 54.21 o 11 2 1 677.88 700.47 67.51 o 12 2 1 1217.57 1309.77 82.05 o 13 2 1 1565.17 1729.83 98.73 o 14 2 1 328.87 328.92 70.57 o 15 2 1 76.28 78.43 65.41 o -16 3 1 2010.55 2012.24 116.69 o -15 3 1 871.29 790.69 89.48 o -14 3 1 13.57 65.27 82.95 o -13 3 1 6613.83 6794.51 116.89 o -12 3 1 2430.72 2601.96 37.20 o -11 3 1 1046.78 1044.37 34.72 o -10 3 1 49.10 58.09 30.29 o -9 3 1 2776.29 2710.89 37.27 o -8 3 1 4512.15 4218.41 95.49 o -7 3 1 10073.76 9886.23 160.96 o -6 3 1 19344.57 19704.97 266.78 o -5 3 1 4042.72 3930.88 48.02 o -4 3 1 766.39 651.65 22.21 o -3 3 1 25142.33 23288.44 100.70 o -2 3 1 31489.00 30889.98 1147.24 o -1 3 1 2457.30 1999.56 32.74 o 0 3 1 393.13 320.30 29.31 o 2 3 1 13510.75 13009.45 132.66 o 3 3 1 21331.40 20620.74 96.90 o 4 3 1 2860.84 2209.53 32.01 o 5 3 1 4384.61 4102.77 37.91 o 6 3 1 30918.38 32440.13 243.94 o 7 3 1 5602.05 5472.07 83.57 o 8 3 1 4949.62 4898.20 56.70 o 9 3 1 4637.22 4844.31 50.01 o 10 3 1 2283.70 2369.28 44.48 o 11 3 1 432.93 399.42 45.24 o 12 3 1 1995.04 2134.56 59.19 o 13 3 1 2991.97 3268.16 91.36 o 14 3 1 233.18 174.06 68.66 o 15 3 1 167.68 129.01 66.83 o 16 3 1 171.73 182.21 95.59 o -16 4 1 948.63 934.26 103.94 o -15 4 1 22.97 -1.55 78.16 o -14 4 1 858.09 928.45 42.17 o -13 4 1 84.59 105.56 30.82 o -12 4 1 265.95 289.60 27.86 o -11 4 1 100.38 93.16 27.09 o -10 4 1 921.06 1041.70 31.73 o -9 4 1 787.27 833.77 31.99 o -8 4 1 23043.94 23415.30 421.14 o -7 4 1 4264.73 4023.88 58.27 o -6 4 1 13990.77 14152.70 208.67 o -5 4 1 31719.60 33095.85 529.11 o -4 4 1 6818.65 5947.73 76.28 o -3 4 1 515.61 515.36 25.87 o -2 4 1 1373.13 965.56 28.47 o -1 4 1 3525.13 2862.63 36.39 o 0 4 1 478.13 335.50 28.16 o 1 4 1 23524.72 23373.54 76.90 o 2 4 1 26610.63 24666.13 306.49 o 3 4 1 1340.75 1328.12 26.33 o 4 4 1 9070.78 8547.20 43.39 o 5 4 1 17946.33 17864.52 91.14 o 6 4 1 18372.98 18233.95 204.40 o 7 4 1 62.15 60.25 25.43 o 8 4 1 8605.08 8724.52 87.61 o 9 4 1 2884.00 2837.06 43.90 o 10 4 1 1179.28 1187.66 34.85 o 11 4 1 2592.35 2630.22 43.62 o 12 4 1 559.84 588.83 43.67 o 13 4 1 5.67 4.65 42.08 o 14 4 1 38.91 83.76 63.78 o 15 4 1 211.88 244.80 65.96 o 16 4 1 600.61 461.63 82.27 o -16 5 1 355.60 298.33 77.79 o -15 5 1 48.06 51.45 44.68 o -14 5 1 242.26 226.16 32.71 o -13 5 1 4.24 12.38 26.78 o -12 5 1 185.58 230.32 27.90 o -11 5 1 382.73 386.73 29.00 o -10 5 1 763.41 751.05 28.95 o -9 5 1 4838.45 4882.30 83.04 o -8 5 1 18640.07 18774.67 202.11 o -7 5 1 8727.14 8485.71 58.71 o -6 5 1 3699.09 3752.59 31.03 o -5 5 1 29.98 9.56 20.08 o -4 5 1 8966.09 8655.77 74.19 o -3 5 1 6798.26 6413.99 59.57 o -2 5 1 15118.31 14097.96 179.82 o -1 5 1 1977.16 2059.82 23.01 o 0 5 1 12197.83 11177.66 118.37 o 1 5 1 123.12 160.36 21.72 o 2 5 1 19173.82 17971.90 146.11 o 3 5 1 11527.32 11390.90 109.00 o 4 5 1 2799.16 2658.22 25.16 o 5 5 1 194.82 130.07 19.99 o 6 5 1 10277.67 10037.53 132.26 o 7 5 1 5224.27 4900.89 51.01 o 8 5 1 9779.58 10221.39 184.93 o 9 5 1 1547.37 1474.58 39.78 o 10 5 1 4094.38 4287.48 83.20 o 11 5 1 502.09 580.42 29.19 o 12 5 1 1493.03 1551.65 35.65 o 13 5 1 23.71 56.53 38.06 o 14 5 1 524.18 543.84 51.96 o 15 5 1 63.84 137.16 79.38 o 16 5 1 500.85 344.11 84.15 o -16 6 1 787.16 695.98 101.79 o -15 6 1 1.90 -4.68 44.06 o -14 6 1 22.91 13.04 30.94 o -13 6 1 1469.01 1548.74 30.88 o -12 6 1 1340.05 1383.37 27.84 o -11 6 1 48.24 29.53 26.07 o -10 6 1 2364.23 2451.24 33.29 o -9 6 1 6667.81 7055.70 126.76 o -8 6 1 5835.75 6150.43 46.55 o -7 6 1 73.08 82.05 21.73 o -6 6 1 8442.92 8218.90 118.74 o -5 6 1 4038.17 4066.67 52.15 o -4 6 1 911.11 802.50 21.94 o -3 6 1 5295.61 5035.29 60.18 o -2 6 1 4152.79 4003.94 63.83 o -1 6 1 719.47 652.10 19.99 o 0 6 1 295.56 203.02 17.87 o 1 6 1 34.04 22.04 18.54 o 2 6 1 10927.04 9935.00 125.24 o 3 6 1 24361.60 23856.29 85.89 o 4 6 1 252.03 184.78 18.24 o 5 6 1 1867.62 1708.48 23.97 o 6 6 1 1813.37 1670.71 25.58 o 7 6 1 13082.72 13083.62 48.33 o 8 6 1 5662.51 5875.10 49.02 o 9 6 1 67.93 91.60 26.48 o 10 6 1 52.69 67.39 27.35 o 11 6 1 23.41 27.61 31.22 o 12 6 1 74.46 48.53 25.96 o 13 6 1 174.86 154.83 29.40 o 14 6 1 116.95 91.65 45.74 o 15 6 1 171.08 168.03 44.96 o -15 7 1 235.61 216.28 34.09 o -14 7 1 802.61 844.95 34.00 o -13 7 1 164.50 163.29 25.17 o -12 7 1 1216.34 1257.33 26.96 o -11 7 1 764.88 765.90 27.31 o -10 7 1 295.04 307.58 23.64 o -9 7 1 6107.35 6537.19 82.58 o -8 7 1 91.29 121.63 26.53 o -7 7 1 2275.81 2295.74 30.62 o -6 7 1 3083.05 3254.57 74.89 o -5 7 1 3790.20 3483.09 47.10 o -4 7 1 6642.83 6259.86 56.94 o -3 7 1 1338.48 1250.56 22.49 o -2 7 1 487.80 422.35 17.63 o -1 7 1 1274.83 1230.84 26.34 o 0 7 1 16746.53 17067.61 182.98 o 1 7 1 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