#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200125.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_2200125_Fobs loop_ _publ_author_name 'N\"ather, Christian' 'Je\&s, Inke' 'Bolte, Michael' _publ_section_title ; 4,4'-Bipyridylium di-\m-chlorotetrachlorodicuprate(II): a redetermination ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m78 _journal_page_last m79 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 113.920 _cell_angle_beta 95.160 _cell_angle_gamma 96.060 _cell_length_a 3.9158 _cell_length_b 10.0213 _cell_length_c 10.6980 _exptl_crystal_F_000 244.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file cf6040Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cu2Cl6 * C10H10N2 in P-1 (IJ271)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 166.21 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -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 1024.19 998.50 12.55 o 2 0 0 672.69 639.63 15.09 o 3 0 0 489.57 476.85 12.42 o 4 0 0 139.17 148.22 5.86 o 5 0 0 28.28 36.79 5.81 o -5 1 0 0.51 5.79 16.10 o -4 1 0 52.34 58.29 4.52 o -3 1 0 1624.94 1630.98 29.39 o -2 1 0 537.84 558.44 13.65 o -1 1 0 1148.53 1180.87 13.69 o 1 1 0 503.15 503.45 10.30 o 2 1 0 5454.82 5638.13 47.67 o 3 1 0 106.75 108.25 4.77 o 4 1 0 0.16 -7.95 12.59 o 5 1 0 1.20 1.97 17.02 o -5 2 0 53.84 52.11 5.79 o -4 2 0 109.64 103.04 5.84 o -3 2 0 264.59 263.72 8.44 o -2 2 0 874.80 911.59 17.54 o -1 2 0 27626.94 28501.83 116.64 o 0 2 0 398.45 425.27 5.50 o 1 2 0 679.26 666.91 12.25 o 2 2 0 1292.69 1225.95 21.96 o 3 2 0 246.48 244.25 7.79 o 4 2 0 165.11 172.69 6.64 o 5 2 0 17.20 15.37 6.69 o -5 3 0 17.53 26.41 5.79 o -4 3 0 311.76 297.98 9.10 o -3 3 0 230.79 246.87 8.44 o -2 3 0 798.68 771.67 16.90 o -1 3 0 3122.68 3074.19 27.55 o 0 3 0 13.42 14.85 1.37 o 1 3 0 9692.52 9364.33 57.65 o 2 3 0 114.96 107.27 3.84 o 3 3 0 5.50 3.87 9.65 o 4 3 0 23.46 21.91 5.15 o 5 3 0 2.58 10.99 15.54 o -5 4 0 15.50 8.39 6.44 o -4 4 0 52.60 59.72 4.55 o -3 4 0 393.68 409.17 12.36 o -2 4 0 6048.74 6191.77 52.24 o -1 4 0 82.54 92.26 2.58 o 0 4 0 375.14 336.97 7.30 o 1 4 0 1940.49 1851.57 24.57 o 2 4 0 271.17 258.62 8.35 o 3 4 0 446.29 448.83 14.12 o 4 4 0 24.65 30.10 5.13 o -5 5 0 38.70 36.16 6.47 o -4 5 0 63.65 73.44 4.55 o -3 5 0 354.30 326.74 9.76 o -2 5 0 1368.25 1362.43 25.37 o -1 5 0 71.80 76.81 2.58 o 0 5 0 7110.05 7250.73 65.77 o 1 5 0 65.53 61.60 3.21 o 2 5 0 48.41 43.60 3.21 o 3 5 0 103.18 111.56 5.76 o 4 5 0 1.97 7.68 15.34 o -5 6 0 4.11 -17.48 17.48 o -4 6 0 119.99 128.82 6.52 o -3 6 0 1170.26 1232.51 28.70 o -2 6 0 19.71 25.26 3.23 o -1 6 0 221.33 193.22 5.82 o 0 6 0 1585.02 1527.83 19.58 o 1 6 0 153.69 148.26 4.50 o 2 6 0 638.30 589.45 14.76 o 3 6 0 18.28 9.60 4.47 o 4 6 0 1.03 6.39 3.84 o -5 7 0 11.87 16.19 4.52 o -4 7 0 99.64 97.64 5.20 o -3 7 0 361.89 399.56 13.02 o -2 7 0 76.00 86.84 4.55 o -1 7 0 2691.21 2660.51 36.48 o 0 7 0 26.38 26.50 2.28 o 1 7 0 112.53 103.34 4.50 o 2 7 0 182.05 177.01 5.76 o 3 7 0 18.77 19.21 5.13 o 4 7 0 101.11 93.19 6.37 o -4 8 0 190.01 188.26 7.81 o -3 8 0 6.28 -3.26 12.38 o -2 8 0 100.71 104.43 5.18 o -1 8 0 755.77 745.90 22.68 o 0 8 0 52.00 52.47 2.48 o 1 8 0 508.97 533.07 14.12 o 2 8 0 11.99 20.52 4.50 o 3 8 0 13.75 3.84 15.37 o -4 9 0 59.34 67.11 6.52 o -3 9 0 28.40 38.44 5.20 o -2 9 0 687.70 713.03 18.19 o -1 9 0 7.65 -1.29 12.30 o 0 9 0 115.15 116.37 5.55 o 1 9 0 163.37 166.34 5.79 o 2 9 0 22.28 26.28 5.13 o 3 9 0 135.56 143.32 6.40 o -4 10 0 1.59 4.57 18.26 o -3 10 0 35.32 42.38 5.86 o -2 10 0 235.08 234.60 7.15 o -1 10 0 16.36 12.96 12.96 o 0 10 0 249.22 264.45 6.36 o 1 10 0 14.16 27.62 5.13 o 2 10 0 51.77 48.10 5.76 o -3 11 0 128.40 143.05 6.54 o -2 11 0 1.60 5.86 13.66 o -1 11 0 59.95 45.42 5.18 o 0 11 0 90.79 90.22 3.86 o 1 11 0 5.76 11.57 14.15 o 2 11 0 116.15 105.20 6.42 o -2 12 0 4.75 -8.46 14.98 o -1 12 0 81.92 85.16 6.49 o 0 12 0 18.43 27.90 4.57 o 1 12 0 73.16 82.36 6.44 o 0 -13 1 7.13 4.31 9.08 o 1 -13 1 129.02 119.29 6.52 o -1 -12 1 11.49 14.81 6.44 o 0 -12 1 4.27 0.80 5.81 o 1 -12 1 273.57 244.77 7.81 o 2 -12 1 43.60 52.11 6.52 o 3 -12 1 11.29 4.57 18.28 o -2 -11 1 298.73 295.75 8.37 o -1 -11 1 0.32 0.00 13.52 o 0 -11 1 481.89 482.23 15.06 o 1 -11 1 105.49 96.18 5.20 o 2 -11 1 0.44 3.91 13.03 o 3 -11 1 86.62 86.84 6.52 o -2 -10 1 22.82 25.04 5.79 o -1 -10 1 0.78 13.52 3.21 o 0 -10 1 954.16 965.00 25.19 o 1 -10 1 87.14 81.15 4.55 o 2 -10 1 94.57 111.96 6.52 o 3 -10 1 114.57 101.12 5.86 o 4 -10 1 44.78 37.84 6.52 o -3 -9 1 392.73 413.27 12.19 o -2 -9 1 23.57 25.70 5.13 o -1 -9 1 955.73 925.06 27.73 o 0 -9 1 346.90 363.94 8.23 o 1 -9 1 0.36 -6.49 10.38 o 2 -9 1 513.89 522.89 14.34 o 3 -9 1 27.78 30.64 5.20 o 4 -9 1 1.49 -5.86 14.35 o -3 -8 1 29.95 26.31 5.76 o -2 -8 1 7.35 9.00 4.50 o -1 -8 1 2135.03 2103.80 36.24 o 0 -8 1 95.31 88.90 3.21 o 1 -8 1 435.19 411.11 12.34 o 2 -8 1 608.64 653.87 21.50 o 3 -8 1 173.78 173.45 5.86 o 4 -8 1 3.68 -1.95 5.86 o -4 -7 1 282.22 286.25 8.32 o -3 -7 1 51.04 50.07 5.13 o -2 -7 1 1054.50 1063.59 27.69 o -1 -7 1 774.53 787.07 22.59 o 0 -7 1 6.58 7.05 2.93 o 1 -7 1 2091.96 1963.85 31.97 o 2 -7 1 109.21 115.89 4.55 o 3 -7 1 1.44 2.60 11.09 o 4 -7 1 26.58 23.44 5.20 o 5 -7 1 30.64 27.16 7.12 o -4 -6 1 18.95 5.76 16.02 o -3 -6 1 56.38 53.33 4.50 o -2 -6 1 2802.42 2524.21 38.23 o -1 -6 1 40.53 47.66 2.58 o 0 -6 1 1327.09 1294.29 15.87 o 1 -6 1 2291.79 2293.91 30.11 o 2 -6 1 423.10 424.93 11.10 o 3 -6 1 62.27 54.79 3.92 o 4 -6 1 12.51 8.46 13.66 o 5 -6 1 10.50 10.99 4.52 o -4 -5 1 32.27 31.44 5.76 o -3 -5 1 680.02 697.61 16.75 o -2 -5 1 1010.27 959.77 22.63 o -1 -5 1 51.76 69.14 3.23 o 0 -5 1 5915.15 5848.65 32.23 o 1 -5 1 358.85 320.65 7.82 o 2 -5 1 1.04 5.86 2.60 o 3 -5 1 336.84 314.46 10.44 o 4 -5 1 127.90 143.81 6.52 o 5 -5 1 0.17 -16.78 16.78 o -4 -4 1 115.28 105.52 5.16 o -3 -4 1 2067.34 2045.55 37.02 o -2 -4 1 0.75 3.89 7.12 o -1 -4 1 2444.51 2363.64 27.53 o 0 -4 1 5590.93 5577.27 74.72 o 1 -4 1 570.74 555.19 13.07 o 2 -4 1 323.88 303.93 8.50 o 3 -4 1 43.96 36.52 3.26 o 4 -4 1 38.94 37.03 4.55 o 5 -4 1 3.65 -8.39 16.78 o -5 -3 1 7.51 15.37 15.37 o -4 -3 1 285.81 287.39 9.71 o -3 -3 1 715.62 711.74 22.17 o -2 -3 1 138.89 134.45 4.57 o -1 -3 1 9431.86 8820.27 53.92 o 0 -3 1 986.17 962.41 11.56 o 1 -3 1 79.41 83.17 2.63 o 2 -3 1 2268.72 2315.59 29.03 o 3 -3 1 355.32 336.28 10.47 o 4 -3 1 3.52 4.55 11.70 o 5 -3 1 21.19 26.48 3.87 o -5 -2 1 93.63 83.78 6.40 o -4 -2 1 894.19 876.46 28.87 o -3 -2 1 5.88 -2.04 10.16 o -2 -2 1 2214.32 2153.55 28.29 o -1 -2 1 6718.40 6324.65 40.87 o 0 -2 1 234.80 261.69 4.44 o 1 -2 1 769.51 728.47 12.61 o 2 -2 1 112.98 123.16 3.94 o 3 -2 1 77.35 74.81 3.94 o 4 -2 1 0.53 7.17 10.43 o 5 -2 1 4.63 14.27 3.89 o -5 -1 1 88.50 83.31 6.42 o -4 -1 1 274.44 290.85 9.00 o -3 -1 1 192.96 197.12 6.50 o -2 -1 1 6772.95 6598.07 51.09 o -1 -1 1 1513.59 1552.45 16.92 o 1 -1 1 7468.47 7485.35 42.42 o 2 -1 1 589.03 619.28 14.82 o 3 -1 1 46.52 43.24 3.33 o 4 -1 1 68.56 75.53 4.60 o 5 -1 1 6.06 10.43 14.32 o -5 0 1 245.63 242.06 7.71 o -4 0 1 3.24 10.31 10.31 o -3 0 1 1130.32 1099.69 25.17 o -2 0 1 3703.29 3629.72 34.83 o -1 0 1 14.43 23.49 1.95 o 1 0 1 91.52 123.53 4.14 o 2 0 1 51.01 47.01 2.77 o 3 0 1 63.29 63.30 4.77 o 4 0 1 11.56 4.67 12.69 o 5 0 1 17.00 21.08 6.59 o -5 1 1 54.85 57.22 5.79 o -4 1 1 142.65 140.73 5.81 o -3 1 1 2752.38 2640.04 36.95 o -2 1 1 711.83 697.83 15.49 o -1 1 1 800.70 849.47 12.33 o 0 1 1 6998.12 7055.46 24.79 o 1 1 1 491.19 516.82 11.17 o 2 1 1 169.19 157.10 4.67 o 3 1 1 153.27 155.89 4.74 o 4 1 1 12.09 10.14 4.74 o 5 1 1 0.38 11.35 15.37 o -5 2 1 0.24 3.87 16.10 o -4 2 1 402.35 400.71 12.95 o -3 2 1 1320.48 1285.85 26.53 o -2 2 1 0.05 2.58 5.79 o -1 2 1 3299.73 3265.50 26.86 o 0 2 1 54.77 44.25 1.67 o 1 2 1 1.05 -5.18 5.18 o 2 2 1 380.38 419.24 9.76 o 3 2 1 10.82 13.11 3.28 o 4 2 1 107.48 108.10 6.64 o 5 2 1 0.49 0.00 15.95 o -5 3 1 59.20 58.73 5.81 o -4 3 1 782.67 817.62 26.60 o -3 3 1 164.20 157.17 5.18 o -2 3 1 395.85 403.23 12.91 o -1 3 1 2369.23 2403.79 25.39 o 0 3 1 194.05 205.37 7.05 o 1 3 1 341.16 377.32 12.22 o 2 3 1 240.83 251.26 7.76 o 3 3 1 17.03 25.29 3.89 o 4 3 1 4.30 1.95 12.33 o -5 4 1 105.79 109.19 6.47 o -4 4 1 369.94 377.80 12.34 o -3 4 1 0.56 6.47 9.07 o -2 4 1 1871.34 1764.98 27.28 o -1 4 1 143.72 138.46 3.87 o 0 4 1 53.05 65.74 2.28 o 1 4 1 654.38 688.92 16.11 o 2 4 1 1.14 -1.29 9.02 o 3 4 1 369.88 365.80 12.26 o 4 4 1 3.58 -7.73 14.81 o -5 5 1 154.19 153.30 8.42 o -4 5 1 25.05 22.74 4.55 o -3 5 1 131.34 134.16 5.18 o -2 5 1 745.10 753.89 19.42 o -1 5 1 35.32 38.03 3.23 o 0 5 1 475.35 419.72 7.88 o 1 5 1 206.62 212.72 7.08 o 2 5 1 11.66 9.00 3.21 o 3 5 1 24.52 22.49 4.50 o 4 5 1 43.82 37.84 5.76 o -5 6 1 81.67 75.75 6.47 o -4 6 1 0.53 -13.64 13.64 o -3 6 1 582.11 562.64 14.95 o -2 6 1 44.29 45.89 3.23 o -1 6 1 47.77 52.23 3.87 o 0 6 1 439.39 454.19 7.76 o 1 6 1 30.43 26.94 3.21 o 2 6 1 677.23 608.20 15.44 o 3 6 1 14.73 23.10 5.13 o 4 6 1 24.51 23.68 6.39 o -4 7 1 33.71 37.08 5.86 o -3 7 1 215.15 247.68 7.15 o -2 7 1 2.35 3.89 8.41 o -1 7 1 341.21 324.29 10.98 o 0 7 1 107.05 106.41 3.19 o 1 7 1 2.50 2.58 8.34 o 2 7 1 66.76 75.04 4.50 o 3 7 1 21.98 18.55 5.76 o -4 8 1 113.58 105.52 5.86 o -3 8 1 6.16 9.77 5.20 o -2 8 1 15.61 -2.60 12.30 o -1 8 1 160.55 155.14 5.18 o 0 8 1 75.56 77.85 3.65 o 1 8 1 648.09 616.95 15.41 o 2 8 1 23.87 21.81 5.13 o 3 8 1 40.79 40.29 6.40 o -4 9 1 58.32 71.10 6.52 o -3 9 1 0.01 -14.35 14.35 o -2 9 1 133.07 148.53 6.49 o -1 9 1 44.36 34.97 4.52 o 0 9 1 0.31 0.98 5.81 o 1 9 1 92.29 96.30 5.13 o 2 9 1 1.28 -3.84 14.76 o 3 9 1 145.97 161.12 7.03 o -3 10 1 2.62 7.83 13.71 o -2 10 1 43.26 44.79 5.20 o -1 10 1 67.78 57.07 5.18 o 0 10 1 332.28 325.56 7.31 o 1 10 1 15.23 19.91 5.79 o 2 10 1 46.70 46.15 6.42 o -3 11 1 30.11 17.65 17.65 o -2 11 1 12.73 7.81 14.30 o -1 11 1 3.22 -7.78 15.56 o 0 11 1 67.20 79.20 4.11 o 1 11 1 33.25 12.21 16.70 o -2 12 1 29.82 29.28 6.52 o -1 12 1 99.50 85.12 6.49 o 0 12 1 3.08 2.78 11.59 o 0 -13 2 20.12 21.75 4.59 o 1 -13 2 4.87 6.52 6.52 o 2 -13 2 10.25 6.54 18.28 o -1 -12 2 147.29 158.89 8.39 o 0 -12 2 18.98 20.15 4.13 o 1 -12 2 157.69 132.99 5.86 o 2 -12 2 26.99 32.63 5.88 o 3 -12 2 8.05 -1.97 17.65 o -2 -11 2 516.00 510.40 16.77 o -1 -11 2 40.16 45.23 5.18 o 0 -11 2 38.26 39.59 9.84 o 1 -11 2 74.58 64.52 5.20 o 2 -11 2 130.27 125.25 7.17 o 3 -11 2 6.88 1.97 5.88 o -3 -10 2 331.37 352.47 10.92 o -2 -10 2 288.71 298.84 10.97 o -1 -10 2 21.79 25.19 4.52 o 0 -10 2 564.98 579.87 11.49 o 1 -10 2 117.86 110.80 5.86 o 2 -10 2 24.94 27.38 4.57 o 3 -10 2 13.86 20.25 5.23 o 4 -10 2 3.09 15.71 15.71 o -3 -9 2 654.31 594.91 18.04 o -2 -9 2 44.08 40.66 5.16 o -1 -9 2 226.60 232.17 7.10 o 0 -9 2 335.60 349.33 10.50 o 1 -9 2 353.25 323.63 10.44 o 2 -9 2 0.08 -11.09 11.09 o 3 -9 2 7.88 -3.26 15.03 o 4 -9 2 26.22 20.25 5.88 o -4 -8 2 317.75 332.92 11.58 o -3 -8 2 330.91 352.69 10.97 o -2 -8 2 31.41 33.60 4.52 o -1 -8 2 1232.28 1281.42 28.56 o 0 -8 2 344.84 371.77 7.83 o 1 -8 2 39.45 35.26 3.26 o 2 -8 2 15.35 24.85 3.91 o 3 -8 2 41.06 43.82 4.57 o 4 -8 2 10.37 13.06 13.06 o -4 -7 2 563.69 548.26 16.77 o -3 -7 2 18.08 6.47 12.96 o -2 -7 2 659.50 616.66 15.59 o -1 -7 2 860.38 867.40 21.50 o 0 -7 2 672.37 670.92 19.19 o 1 -7 2 81.14 78.55 3.94 o 2 -7 2 30.47 35.33 3.28 o 3 -7 2 58.53 49.68 3.92 o 4 -7 2 64.53 73.03 5.23 o 5 -7 2 2.33 -4.55 16.22 o -4 -6 2 234.41 232.94 7.76 o -3 -6 2 39.57 42.99 4.57 o -2 -6 2 1704.96 1599.27 30.77 o -1 -6 2 585.83 531.57 17.00 o 0 -6 2 27.61 31.09 6.23 o 1 -6 2 1.61 1.31 7.20 o 2 -6 2 293.27 314.70 9.83 o 3 -6 2 10.34 14.39 3.91 o 4 -6 2 10.74 8.46 5.20 o 5 -6 2 17.06 22.05 6.49 o -4 -5 2 0.67 -9.09 14.95 o -3 -5 2 887.15 876.23 26.26 o -2 -5 2 1216.42 1154.33 24.37 o -1 -5 2 784.58 778.38 17.12 o 0 -5 2 633.21 652.30 15.47 o 1 -5 2 42.86 39.44 2.63 o 2 -5 2 72.29 72.86 3.28 o 3 -5 2 199.68 198.02 5.91 o 4 -5 2 1.07 -9.80 13.06 o 5 -5 2 0.06 1.95 6.49 o -5 -4 2 111.66 111.06 7.22 o -4 -4 2 25.37 19.11 5.28 o -3 -4 2 1506.72 1492.03 31.90 o -2 -4 2 503.68 485.58 15.98 o -1 -4 2 0.03 -4.64 5.32 o 0 -4 2 49.73 40.55 1.96 o 1 -4 2 1148.17 1135.11 17.94 o 2 -4 2 3.49 0.66 7.25 o 3 -4 2 26.79 30.93 3.28 o 4 -4 2 44.22 45.13 4.57 o 5 -4 2 1.52 3.89 16.87 o -5 -3 2 2.78 11.33 4.67 o -4 -3 2 598.37 553.40 16.82 o -3 -3 2 983.18 946.86 25.16 o -2 -3 2 577.52 590.44 16.37 o -1 -3 2 1502.67 1491.01 19.80 o 0 -3 2 4.52 36.97 4.70 o 1 -3 2 22.73 25.48 2.67 o 2 -3 2 392.58 407.34 13.34 o 3 -3 2 24.56 19.89 3.31 o 4 -3 2 4.95 1.31 12.45 o 5 -3 2 16.92 14.32 6.52 o -5 -2 2 6.10 1.95 16.95 o -4 -2 2 859.28 832.42 26.82 o -3 -2 2 197.99 201.87 5.45 o -2 -2 2 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