#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:17:54 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180997 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/77/2207787.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_2207787_Fobs loop_ _publ_author_name 'Kostakis, George E.' 'Nordlander, Ebbe' 'Haukka, Matti' 'Plakatouras, John C.' _publ_section_title ; Di-\m-chloro-bis[(2,2-bipyridine)chlorocopper(II)] ; _journal_coeditor_code HG6279 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m77 _journal_page_last m79 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 115.136 _cell_angle_beta 107.201 _cell_angle_gamma 95.617 _cell_length_a 7.1923 _cell_length_b 8.9872 _cell_length_c 9.4241 _exptl_crystal_F_000 290.00 _reflns_d_resolution_high 0.8509 _cod_data_source_file hg6279Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' eb3813d in P-1 (green needle)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.64 _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' 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 54.66 65.06 24.05 o 2 0 0 519.58 541.88 17.12 o 3 0 0 233.82 289.23 16.56 o 4 0 0 575.79 488.48 27.11 o 5 0 0 14.06 37.40 23.05 o 6 0 0 470.61 522.84 64.22 o 7 0 0 256.70 175.96 58.66 o -7 1 0 1.97 22.32 55.35 o -6 1 0 816.19 760.83 42.59 o -5 1 0 833.03 860.90 33.83 o -4 1 0 1034.54 1096.88 33.55 o -3 1 0 956.37 992.98 24.65 o -2 1 0 1191.10 1152.58 24.90 o -1 1 0 2104.64 1673.02 203.66 o 0 1 0 1733.92 2176.25 494.91 o 1 1 0 399.28 414.80 15.91 o 2 1 0 20.28 9.84 10.22 o 3 1 0 976.88 954.29 32.15 o 4 1 0 3189.53 3399.14 81.67 o 5 1 0 63.52 35.14 21.26 o 6 1 0 4.31 95.43 43.23 o 7 1 0 570.70 675.60 103.82 o -7 2 0 55.04 50.33 58.88 o -6 2 0 539.98 540.15 35.46 o -5 2 0 8.21 14.67 16.31 o -4 2 0 584.93 590.66 24.05 o -3 2 0 1844.91 1787.58 43.86 o -2 2 0 1557.14 1432.53 36.72 o -1 2 0 1098.15 1159.47 30.66 o 0 2 0 1353.55 1465.75 50.02 o 1 2 0 3451.52 3265.70 78.31 o 2 2 0 268.82 281.73 14.68 o 3 2 0 1229.14 1228.25 39.27 o 4 2 0 179.05 191.00 24.46 o 5 2 0 409.14 321.12 38.77 o 6 2 0 109.53 50.44 39.60 o 7 2 0 461.22 419.78 79.25 o -7 3 0 0.84 62.87 63.79 o -6 3 0 138.81 226.10 79.17 o -5 3 0 333.39 352.32 23.96 o -4 3 0 2363.80 2404.42 80.11 o -3 3 0 3434.63 3346.96 70.41 o -2 3 0 17.95 12.82 15.34 o -1 3 0 218.76 239.58 14.33 o 0 3 0 549.19 777.49 52.36 o 1 3 0 11505.71 12411.70 211.71 o 2 3 0 0.17 -11.73 14.73 o 3 3 0 370.91 392.75 21.79 o 4 3 0 255.81 253.43 38.68 o 5 3 0 3.04 -32.55 26.04 o 6 3 0 45.01 56.41 41.24 o -7 4 0 90.73 176.14 61.00 o -5 4 0 830.90 773.08 48.92 o -4 4 0 135.34 124.62 15.58 o -3 4 0 1116.08 1019.44 38.95 o -2 4 0 119.98 81.64 22.74 o -1 4 0 436.77 439.34 23.35 o 0 4 0 441.67 563.47 29.37 o 1 4 0 2271.43 2571.33 72.56 o 2 4 0 107.13 59.56 16.55 o 3 4 0 145.13 122.53 26.05 o 4 4 0 137.77 157.80 32.17 o 5 4 0 1197.49 1197.86 73.38 o 6 4 0 9.24 88.09 92.35 o -7 5 0 185.15 133.53 64.45 o -6 5 0 31.87 30.11 75.35 o -5 5 0 110.22 79.59 29.29 o -4 5 0 259.52 281.33 28.42 o -3 5 0 809.53 806.89 35.88 o -2 5 0 1523.47 1497.74 50.21 o -1 5 0 1054.55 1025.29 52.39 o 0 5 0 200.23 216.25 19.28 o 1 5 0 476.88 619.10 49.98 o 2 5 0 1280.12 1208.53 42.56 o 3 5 0 147.05 116.69 33.90 o 4 5 0 1277.41 1341.07 61.13 o 5 5 0 13.93 -53.55 78.00 o -7 6 0 194.95 379.08 82.29 o -6 6 0 7.07 -66.74 53.39 o -5 6 0 2.51 25.81 29.92 o -4 6 0 81.22 90.58 38.31 o -3 6 0 2502.92 2649.01 70.06 o -2 6 0 2146.64 2136.61 62.82 o -1 6 0 59.52 90.64 20.05 o 0 6 0 5.89 -0.12 17.46 o 1 6 0 4.11 9.05 19.63 o 2 6 0 949.66 1004.95 54.95 o 3 6 0 177.94 138.12 33.36 o 4 6 0 189.40 247.78 56.59 o -6 7 0 29.30 77.79 56.59 o -5 7 0 99.86 68.25 81.98 o -4 7 0 1177.31 1224.03 68.20 o -3 7 0 236.18 198.64 34.57 o -2 7 0 233.04 371.34 90.19 o -1 7 0 70.56 135.76 47.12 o 0 7 0 444.32 390.87 43.05 o 1 7 0 221.75 259.10 32.35 o 2 7 0 626.82 605.34 52.39 o 3 7 0 52.78 60.05 77.38 o -5 8 0 10.21 -15.81 51.96 o -4 8 0 37.16 -11.08 45.36 o -3 8 0 216.91 244.44 50.89 o -2 8 0 582.16 597.88 49.95 o -1 8 0 682.53 687.51 55.84 o 0 8 0 1085.61 1038.87 72.14 o 1 8 0 3.77 28.40 44.64 o 2 8 0 3.01 -37.52 58.68 o -4 9 0 2.10 21.38 48.90 o -3 9 0 23.80 111.38 50.92 o -2 9 0 514.68 517.10 82.82 o -1 9 0 406.15 348.00 59.01 o 0 9 0 24.88 200.61 79.90 o -1 -9 1 239.46 292.08 65.84 o 0 -9 1 592.73 583.40 226.51 o 1 -9 1 193.03 143.85 46.12 o 2 -9 1 54.39 34.80 49.72 o 3 -9 1 11.20 20.76 44.44 o 4 -9 1 248.96 192.65 150.23 o -3 -8 1 2.57 79.03 115.75 o -2 -8 1 170.50 95.33 56.11 o -1 -8 1 312.06 338.28 64.03 o 0 -8 1 904.49 991.42 52.67 o 1 -8 1 94.98 47.91 37.15 o 2 -8 1 44.34 63.37 29.25 o 3 -8 1 1.51 60.47 34.61 o 4 -8 1 170.38 203.92 95.08 o 5 -8 1 50.12 12.63 63.47 o -4 -7 1 211.18 59.62 66.77 o -3 -7 1 247.95 319.79 67.43 o -2 -7 1 395.63 485.42 140.71 o -1 -7 1 194.21 208.28 37.25 o 0 -7 1 547.45 578.99 31.72 o 1 -7 1 54.99 78.50 24.02 o 2 -7 1 2138.58 2109.38 60.27 o 3 -7 1 17.57 18.74 23.49 o 4 -7 1 65.54 109.10 29.89 o 5 -7 1 0.56 28.60 32.15 o 6 -7 1 61.62 43.68 83.69 o -5 -6 1 115.47 189.95 73.55 o -4 -6 1 504.18 366.83 62.56 o -3 -6 1 299.27 326.37 26.85 o -2 -6 1 482.00 479.39 49.12 o -1 -6 1 56.82 63.84 16.62 o 0 -6 1 364.68 341.59 22.16 o 1 -6 1 1404.09 1300.51 41.96 o 2 -6 1 1259.34 1303.89 41.64 o 3 -6 1 417.42 499.73 39.17 o 4 -6 1 0.97 4.03 19.10 o 5 -6 1 84.66 82.66 29.28 o 6 -6 1 352.02 428.65 67.96 o 7 -6 1 205.40 238.53 135.95 o -5 -5 1 68.60 96.41 49.95 o -4 -5 1 1671.33 1682.14 51.39 o -3 -5 1 202.73 201.94 32.08 o -2 -5 1 92.35 97.42 15.82 o -1 -5 1 58.77 38.40 15.50 o 0 -5 1 227.16 187.51 16.78 o 1 -5 1 1519.30 1448.80 41.33 o 2 -5 1 860.05 816.13 32.87 o 3 -5 1 570.81 523.84 27.65 o 4 -5 1 257.02 216.87 22.64 o 5 -5 1 507.75 509.32 47.15 o 6 -5 1 316.75 270.18 73.79 o 7 -5 1 234.60 303.27 73.16 o -6 -4 1 118.73 151.41 60.42 o -5 -4 1 418.32 457.65 33.49 o -4 -4 1 1985.80 1987.49 50.13 o -3 -4 1 477.61 429.65 23.10 o -2 -4 1 0.55 8.34 13.80 o -1 -4 1 2399.08 2301.49 71.69 o 0 -4 1 359.28 517.42 28.80 o 1 -4 1 446.96 419.44 25.14 o 2 -4 1 13.61 8.59 15.11 o 3 -4 1 3881.88 3707.12 98.80 o 4 -4 1 113.83 111.20 17.40 o 5 -4 1 144.26 169.08 41.61 o 6 -4 1 45.71 -6.87 44.75 o 7 -4 1 2.62 31.39 62.99 o -7 -3 1 312.08 293.46 72.79 o -6 -3 1 12.96 22.04 50.24 o -5 -3 1 24.08 56.46 25.45 o -4 -3 1 167.59 106.64 18.95 o -3 -3 1 1942.99 1833.43 60.52 o -2 -3 1 905.18 865.42 24.79 o -1 -3 1 4163.74 3909.10 87.76 o 0 -3 1 359.93 445.33 15.11 o 1 -3 1 4.74 -0.71 11.26 o 2 -3 1 1844.73 1757.00 47.95 o 3 -3 1 5310.65 5252.29 125.34 o 4 -3 1 278.64 264.08 23.81 o 5 -3 1 13.74 -7.50 26.75 o 6 -3 1 61.76 57.60 50.54 o 7 -3 1 433.51 421.43 94.30 o -7 -2 1 688.72 731.89 84.22 o -6 -2 1 4.98 4.07 33.55 o -5 -2 1 4.22 28.50 22.27 o -4 -2 1 56.75 42.39 15.89 o -3 -2 1 3500.21 3127.99 114.79 o -2 -2 1 209.99 188.89 11.09 o -1 -2 1 649.81 531.74 17.40 o 0 -2 1 1720.50 2483.85 105.26 o 1 -2 1 533.54 504.78 19.61 o 2 -2 1 406.53 363.24 24.55 o 3 -2 1 1755.07 1757.13 42.02 o 4 -2 1 1434.89 1459.30 40.17 o 5 -2 1 222.84 274.17 23.37 o 6 -2 1 657.34 685.36 116.30 o 7 -2 1 418.46 420.64 70.43 o -7 -1 1 344.75 463.84 68.70 o -6 -1 1 360.11 364.10 44.87 o -5 -1 1 20.38 15.04 20.28 o -4 -1 1 582.11 574.18 25.08 o -3 -1 1 2726.48 2620.43 55.89 o -2 -1 1 1337.58 1294.44 31.68 o -1 -1 1 2728.09 2403.21 41.87 o 0 -1 1 2373.05 1178.03 787.66 o 1 -1 1 6.58 35.49 6.55 o 2 -1 1 18.83 -9.34 7.47 o 3 -1 1 0.18 5.04 12.80 o 4 -1 1 2904.12 2931.73 61.57 o 5 -1 1 174.76 154.82 23.46 o 6 -1 1 186.26 210.05 38.03 o 7 -1 1 13.71 -100.31 110.53 o -7 0 1 170.71 211.04 61.58 o -6 0 1 682.97 878.32 57.07 o -5 0 1 13.21 16.71 21.09 o -4 0 1 143.92 163.29 22.77 o -3 0 1 47.44 67.25 10.21 o -2 0 1 4836.42 4976.56 97.88 o -1 0 1 74.97 121.21 7.78 o 0 0 1 8134.88 2733.53 1678.99 o 1 0 1 1.92 15.02 8.26 o 2 0 1 29.78 5.50 11.73 o 3 0 1 8.90 12.79 14.38 o 4 0 1 2287.29 2217.90 57.22 o 5 0 1 358.37 329.89 27.22 o 6 0 1 14.66 28.04 27.58 o 7 0 1 54.46 69.49 60.89 o -8 1 1 10.07 -11.88 67.81 o -7 1 1 86.31 88.66 51.12 o -6 1 1 1257.31 1365.21 54.89 o -5 1 1 85.28 82.90 13.75 o -4 1 1 57.44 69.21 9.46 o -3 1 1 56.34 50.09 13.66 o -2 1 1 1188.54 1044.51 30.20 o -1 1 1 795.62 821.31 25.40 o 0 1 1 4181.06 4914.30 256.05 o 1 1 1 3377.24 3150.21 81.99 o 2 1 1 917.97 925.53 31.10 o 3 1 1 56.25 7.89 17.94 o 4 1 1 1374.42 1361.17 43.84 o 5 1 1 534.83 449.36 37.14 o 6 1 1 63.92 34.99 33.95 o 7 1 1 298.70 376.59 91.03 o -8 2 1 178.79 167.31 72.54 o -7 2 1 87.75 84.07 52.97 o -6 2 1 751.11 712.02 83.49 o -5 2 1 150.25 108.85 23.12 o -4 2 1 241.25 235.84 22.48 o -3 2 1 681.56 740.29 28.49 o -2 2 1 1611.33 1543.48 39.89 o -1 2 1 13.05 -8.69 9.37 o 0 2 1 694.76 641.12 18.92 o 1 2 1 5958.36 7025.55 144.90 o 2 2 1 224.04 211.16 17.65 o 3 2 1 7.37 -5.83 16.18 o 4 2 1 24.38 5.52 21.86 o 5 2 1 1241.02 1199.02 65.78 o 6 2 1 15.67 -4.70 52.99 o -8 3 1 46.97 26.25 67.30 o -7 3 1 39.68 -3.16 41.75 o -6 3 1 128.46 171.09 34.61 o -5 3 1 1517.34 1583.26 57.03 o -4 3 1 1124.45 1044.89 40.42 o -3 3 1 85.40 64.17 16.82 o -2 3 1 56.08 99.83 16.04 o -1 3 1 1967.34 1944.01 51.98 o 0 3 1 1456.64 1680.28 93.04 o 1 3 1 4095.61 5467.86 127.19 o 2 3 1 8.60 27.86 16.95 o 3 3 1 6.79 22.81 18.84 o 4 3 1 37.28 -4.24 37.69 o 5 3 1 950.15 950.21 60.37 o 6 3 1 16.84 111.62 57.11 o -7 4 1 7.05 -28.59 55.18 o -6 4 1 10.98 65.62 47.95 o -5 4 1 1582.02 1451.95 88.39 o -4 4 1 304.78 321.19 25.38 o -3 4 1 275.43 320.23 22.77 o -2 4 1 398.47 398.67 33.87 o -1 4 1 1885.50 1767.27 47.22 o 0 4 1 171.03 153.05 17.57 o 1 4 1 1154.27 1524.15 75.92 o 2 4 1 1997.78 1834.66 60.92 o 3 4 1 719.10 659.70 42.54 o 4 4 1 77.55 73.18 36.91 o 5 4 1 279.52 256.20 83.37 o -7 5 1 153.30 269.41 72.95 o -6 5 1 88.31 66.25 44.68 o -5 5 1 267.30 280.06 29.12 o -4 5 1 48.64 76.74 22.99 o -3 5 1 917.78 884.07 43.56 o -2 5 1 292.78 280.28 22.46 o -1 5 1 206.83 200.05 22.34 o 0 5 1 5.09 -5.41 17.88 o 1 5 1 305.86 433.31 29.45 o 2 5 1 2533.79 2427.89 138.42 o 3 5 1 297.67 322.53 40.63 o 4 5 1 8.04 -9.20 33.94 o -7 6 1 66.89 23.87 61.79 o -6 6 1 4.62 -4.10 43.12 o -5 6 1 173.57 241.34 58.10 o -4 6 1 298.59 299.39 83.80 o -3 6 1 1238.03 1299.68 52.21 o -2 6 1 362.84 311.46 28.88 o -1 6 1 9.33 4.77 27.81 o 0 6 1 173.56 210.60 29.24 o 1 6 1 364.12 516.66 39.44 o 2 6 1 989.10 945.32 57.35 o 3 6 1 4.44 19.84 41.76 o 4 6 1 41.51 111.26 67.13 o -6 7 1 13.13 -58.47 90.92 o -5 7 1 1.51 4.25 52.39 o -4 7 1 965.75 1055.94 70.28 o -3 7 1 281.97 282.18 46.44 o -2 7 1 371.29 400.05 59.60 o -1 7 1 125.85 150.09 35.94 o 0 7 1 360.10 345.43 38.04 o 1 7 1 337.09 513.80 62.38 o 2 7 1 363.67 425.05 76.92 o 3 7 1 361.56 423.47 76.72 o -5 8 1 0.52 49.51 72.23 o -4 8 1 32.92 127.17 54.95 o -3 8 1 0.91 32.53 52.10 o -2 8 1 627.30 533.66 61.69 o -1 8 1 314.53 315.33 54.58 o 0 8 1 276.29 242.73 48.20 o 1 8 1 66.01 58.16 59.78 o -3 9 1 37.24 31.88 55.55 o -2 9 1 543.98 401.83 69.96 o 0 -10 2 297.60 234.41 79.16 o 1 -10 2 356.99 283.22 75.19 o 2 -10 2 45.78 30.49 115.36 o 3 -10 2 143.58 0.45 62.40 o -2 -9 2 29.29 -0.83 57.28 o -1 -9 2 424.70 506.51 80.15 o 0 -9 2 756.58 700.79 118.79 o 1 -9 2 207.38 154.36 43.00 o 2 -9 2 2.44 53.86 41.88 o 3 -9 2 0.99 -64.15 51.32 o 4 -9 2 799.19 752.21 104.29 o -3 -8 2 7.34 18.90 117.70 o -2 -8 2 623.52 638.83 137.75 o -1 -8 2 1050.29 1145.48 91.45 o 0 -8 2 1115.75 1133.84 58.84 o 1 -8 2 92.57 42.19 30.31 o 2 -8 2 152.43 108.70 41.00 o 3 -8 2 2.10 -42.42 33.93 o 4 -8 2 928.13 1115.78 70.69 o 5 -8 2 20.29 -5.25 41.65 o -4 -7 2 329.57 356.12 56.88 o -3 -7 2 272.00 114.77 60.68 o -2 -7 2 532.07 544.37 50.63 o -1 -7 2 383.31 358.92 37.23 o 0 -7 2 349.75 363.11 28.66 o 1 -7 2 167.23 149.71 22.91 o 2 -7 2 1915.72 1889.78 54.79 o 3 -7 2 114.81 85.81 25.69 o 4 -7 2 172.87 126.18 52.46 o 5 -7 2 210.75 158.81 38.45 o 6 -7 2 20.10 110.54 70.36 o -5 -6 2 5.04 -10.35 80.03 o -4 -6 2 766.49 857.74 63.68 o -3 -6 2 0.72 -41.94 33.55 o -2 -6 2 50.08 82.40 24.15 o -1 -6 2 11.48 18.31 25.25 o 0 -6 2 2198.23 2972.52 117.89 o 1 -6 2 3415.04 3443.86 88.31 o 2 -6 2 870.12 888.14 40.77 o 3 -6 2 2.42 37.13 20.26 o 4 -6 2 10.61 -21.80 32.18 o 5 -6 2 407.06 390.64 38.51 o 6 -6 2 276.40 252.73 91.81 o -6 -5 2 513.62 473.33 79.87 o -5 -5 2 46.04 26.07 38.79 o -4 -5 2 1421.72 1279.80 74.68 o -3 -5 2 209.93 210.56 26.38 o -2 -5 2 274.20 305.33 24.17 o -1 -5 2 635.79 642.01 23.31 o 0 -5 2 2825.22 3822.88 121.95 o 1 -5 2 1635.84 1573.24 45.08 o 2 -5 2 64.41 114.06 15.31 o 3 -5 2 137.40 141.66 33.23 o 4 -5 2 14.38 5.98 23.27 o 5 -5 2 465.35 452.61 44.32 o 6 -5 2 139.75 117.84 53.09 o 7 -5 2 482.54 494.06 88.06 o -6 -4 2 33.77 29.59 47.92 o -5 -4 2 23.69 -4.85 17.66 o -4 -4 2 421.18 395.57 17.18 o -3 -4 2 1017.87 881.30 36.36 o -2 -4 2 252.82 237.89 19.76 o -1 -4 2 941.28 846.66 25.94 o 0 -4 2 544.35 826.01 44.83 o 1 -4 2 1133.70 1086.25 34.55 o 2 -4 2 0.88 8.51 17.20 o 3 -4 2 2136.42 2070.89 53.46 o 4 -4 2 24.09 17.12 18.37 o 5 -4 2 308.45 325.99 56.65 o 6 -4 2 248.21 59.90 89.86 o 7 -4 2 23.07 -85.11 68.09 o -7 -3 2 13.18 28.91 64.31 o -6 -3 2 133.90 89.80 40.61 o -5 -3 2 27.19 45.94 26.27 o -4 -3 2 61.69 77.51 22.89 o -3 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