#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/hkl/2/00/89/2008908.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_2008908_Fobs loop_ _publ_author_name 'Blake, A. J.' 'Champness, N. R.' 'Cooke, P. A.' 'Nicolson, J. E. B.' _publ_section_title ; Bis(4,4'-disulfanediyldipyridinium) di-\m-chloro-bis[dichlorocuprate(II)] bis(tetrafluoroborate) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1422 _journal_page_last 1425 _journal_volume 55 _journal_year 1999 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.053 _cell_angle_beta 93.762 _cell_angle_gamma 99.544 _cell_length_a 5.9096 _cell_length_b 9.9845 _cell_length_c 14.3940 _exptl_crystal_F_000 474.00 _reflns_d_resolution_high 0.8398 _[local]_cod_data_source_file gd1036sup2.hkl _[local]_cod_data_source_block cudspy #BEGIN Tags that were not found in dictionaries: _shelx_title ' CUDSPY #1005 for NRC/JEBN in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 151.26 _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 0 243.53 307.85 15.98 o 2 0 0 1456.39 1636.64 35.60 o 3 0 0 397.45 304.52 24.40 o 4 0 0 442.28 416.27 29.92 o 5 0 0 271.62 253.37 28.70 o 6 0 0 63.82 62.06 27.12 o -6 1 0 260.46 253.63 33.41 o -5 1 0 123.82 97.31 16.68 o -4 1 0 2314.55 2208.92 56.09 o -3 1 0 2998.85 3096.87 56.35 o -2 1 0 167.54 188.23 19.31 o -1 1 0 361.02 386.29 17.36 o 1 1 0 488.53 540.82 20.35 o 2 1 0 582.18 477.98 24.88 o 3 1 0 4478.01 4310.43 67.61 o 4 1 0 4903.81 4852.56 83.16 o 5 1 0 2065.50 1999.16 63.08 o 6 1 0 770.30 818.25 47.69 o -7 2 0 865.49 916.13 64.40 o -6 2 0 150.73 156.68 36.45 o -5 2 0 766.44 731.74 29.24 o -4 2 0 4207.62 4496.33 77.62 o -3 2 0 2068.02 2097.03 47.37 o -2 2 0 695.06 809.73 28.14 o -1 2 0 1947.26 2037.30 33.28 o 0 2 0 716.68 707.33 23.03 o 1 2 0 2501.76 2371.20 38.02 o 2 2 0 82.01 73.25 18.29 o 3 2 0 1268.70 1213.31 40.43 o 4 2 0 7.89 -19.10 19.10 o 5 2 0 420.79 450.96 36.28 o 6 2 0 72.78 37.64 27.52 o -6 3 0 4.70 7.63 17.30 o -5 3 0 186.11 223.24 65.96 o -4 3 0 1148.40 1130.84 42.88 o -3 3 0 4553.28 4672.81 70.44 o -2 3 0 0.24 -16.68 16.68 o -1 3 0 260.13 217.37 22.30 o 0 3 0 448.35 390.30 23.34 o 1 3 0 6445.52 6319.80 67.02 o 2 3 0 417.90 409.94 27.10 o 3 3 0 591.68 610.69 33.48 o 4 3 0 323.73 289.21 30.33 o 5 3 0 259.06 229.29 33.09 o 6 3 0 175.98 134.13 31.57 o -6 4 0 648.66 636.03 39.61 o -5 4 0 1157.41 1146.87 36.19 o -4 4 0 683.15 620.58 35.25 o -3 4 0 924.72 891.97 36.20 o -2 4 0 27.29 60.73 18.22 o -1 4 0 54.80 58.94 18.58 o 0 4 0 337.24 430.06 24.56 o 1 4 0 5630.14 5482.06 69.72 o 2 4 0 2182.26 2136.73 50.81 o 3 4 0 275.04 254.85 25.92 o 4 4 0 748.59 676.74 40.38 o 5 4 0 112.00 145.31 29.47 o 6 4 0 56.24 78.54 27.75 o -6 5 0 88.65 139.93 54.24 o -5 5 0 34.44 0.83 41.13 o -4 5 0 84.91 108.86 29.62 o -3 5 0 4558.57 4514.17 76.61 o -2 5 0 155.98 180.83 21.89 o -1 5 0 207.48 190.02 24.58 o 0 5 0 11421.37 11730.24 105.26 o 1 5 0 23.47 13.04 18.90 o 2 5 0 180.28 219.35 24.67 o 3 5 0 625.20 642.73 36.63 o 4 5 0 1627.61 1566.93 58.88 o 5 5 0 87.47 112.79 28.34 o -6 6 0 1246.28 1324.42 43.59 o -5 6 0 56.36 100.32 18.60 o -4 6 0 4.23 -0.16 15.23 o -3 6 0 280.43 329.38 28.16 o -2 6 0 469.37 421.30 29.25 o -1 6 0 3.14 6.61 17.97 o 0 6 0 2370.65 2240.38 53.87 o 1 6 0 71.06 103.80 22.09 o 2 6 0 477.07 433.50 32.48 o 3 6 0 1801.01 1940.11 62.80 o 4 6 0 1202.75 1295.22 56.62 o 5 6 0 109.88 74.92 30.42 o -6 7 0 507.28 502.34 33.00 o -5 7 0 246.70 305.41 39.27 o -4 7 0 914.48 918.90 33.22 o -3 7 0 8.03 34.00 22.41 o -2 7 0 1542.41 1505.68 50.24 o -1 7 0 54.29 60.14 21.75 o 0 7 0 40.59 30.65 21.55 o 1 7 0 189.25 177.86 26.69 o 2 7 0 615.35 549.67 37.78 o 3 7 0 613.24 585.02 41.49 o 4 7 0 108.13 96.94 30.24 o -5 8 0 22.09 20.73 22.16 o -4 8 0 468.24 497.56 27.18 o -3 8 0 3857.03 4028.18 87.35 o -2 8 0 861.58 886.32 43.26 o -1 8 0 3.87 37.62 22.20 o 0 8 0 56.09 98.57 23.13 o 1 8 0 848.57 870.36 45.14 o 2 8 0 7.39 20.98 23.63 o 3 8 0 2.74 63.78 27.23 o 4 8 0 0.14 -26.89 26.89 o -5 9 0 309.84 301.36 33.08 o -4 9 0 29.40 14.57 36.83 o -3 9 0 110.81 35.81 30.56 o -2 9 0 1584.86 1652.70 60.88 o -1 9 0 560.08 557.56 39.21 o 0 9 0 50.46 66.00 24.33 o 1 9 0 5385.38 5282.70 105.91 o 2 9 0 855.57 910.59 50.34 o 3 9 0 438.49 465.42 42.51 o -4 10 0 10.43 -9.60 18.16 o -3 10 0 634.00 658.90 46.65 o -2 10 0 585.34 630.06 44.09 o -1 10 0 4.42 -26.93 26.93 o 0 10 0 31.37 3.33 25.58 o 1 10 0 550.06 600.84 46.74 o 2 10 0 1.99 79.35 28.54 o -3 11 0 1043.62 1035.85 58.24 o -2 11 0 972.43 904.37 55.66 o -1 11 0 8.59 28.22 27.43 o 0 11 0 274.46 252.31 37.26 o 1 11 0 41.10 45.34 27.21 o -1 -11 1 308.25 335.51 39.84 o 0 -11 1 58.15 68.33 27.23 o 1 -11 1 371.28 389.25 40.47 o 2 -11 1 1225.67 1324.48 62.09 o 3 -11 1 1721.22 1757.41 74.75 o -2 -10 1 588.69 541.60 43.89 o -1 -10 1 1185.67 1106.50 55.51 o 0 -10 1 143.10 180.89 31.14 o 1 -10 1 224.48 226.78 31.03 o 2 -10 1 94.92 38.23 30.06 o 3 -10 1 725.41 625.54 45.63 o 4 -10 1 157.17 134.06 32.91 o -3 -9 1 85.62 60.61 27.91 o -2 -9 1 242.63 282.10 32.30 o -1 -9 1 551.18 568.02 40.22 o 0 -9 1 226.57 132.28 28.84 o 1 -9 1 3.66 37.05 22.09 o 2 -9 1 68.51 48.28 26.35 o 3 -9 1 1209.91 1213.39 55.60 o 4 -9 1 292.39 291.74 36.06 o 5 -9 1 3.25 -24.24 25.89 o -4 -8 1 3.25 45.68 27.21 o -3 -8 1 580.55 626.44 43.19 o -2 -8 1 161.03 230.17 29.24 o -1 -8 1 2921.16 2875.02 72.89 o 0 -8 1 2644.92 2739.06 69.22 o 1 -8 1 271.06 269.45 30.13 o 2 -8 1 6.61 1.58 22.57 o 3 -8 1 2189.34 2091.16 65.98 o 4 -8 1 64.94 54.21 28.34 o 5 -8 1 202.65 142.57 31.76 o -4 -7 1 42.35 93.00 24.33 o -3 -7 1 114.13 153.05 26.60 o -2 -7 1 1405.46 1397.64 51.23 o -1 -7 1 794.99 821.79 39.66 o 0 -7 1 745.73 872.33 38.94 o 1 -7 1 645.26 638.73 35.47 o 2 -7 1 338.93 367.87 30.24 o 3 -7 1 1069.21 1032.93 45.34 o 4 -7 1 802.33 708.52 44.71 o 5 -7 1 442.69 372.48 39.34 o 6 -7 1 223.65 204.14 36.89 o -5 -6 1 73.99 115.28 30.40 o -4 -6 1 3224.95 3241.10 86.13 o -3 -6 1 119.73 152.74 24.94 o -2 -6 1 687.93 666.69 36.74 o -1 -6 1 1227.85 1161.04 42.58 o 0 -6 1 3585.16 3517.97 65.35 o 1 -6 1 172.09 190.09 22.84 o 2 -6 1 1189.74 1168.17 41.63 o 3 -6 1 2208.96 2293.14 60.18 o 4 -6 1 3.52 98.19 24.11 o 5 -6 1 223.03 244.34 32.91 o 6 -6 1 569.43 565.18 47.69 o -5 -5 1 425.23 394.74 54.48 o -4 -5 1 4315.34 4601.40 94.87 o -3 -5 1 378.75 468.66 31.24 o -2 -5 1 55.11 11.61 19.17 o -1 -5 1 863.97 853.77 34.61 o 0 -5 1 3912.03 4054.27 63.61 o 1 -5 1 82.05 94.11 20.55 o 2 -5 1 784.08 734.05 33.32 o 3 -5 1 1778.07 1714.76 49.45 o 4 -5 1 1719.48 1716.47 55.06 o 5 -5 1 597.59 596.00 41.83 o 6 -5 1 92.88 163.96 30.76 o -6 -4 1 156.37 189.44 57.08 o -5 -4 1 85.91 114.79 34.14 o -4 -4 1 33.52 -0.97 21.23 o -3 -4 1 18.00 11.63 18.67 o -2 -4 1 2908.81 3012.44 58.70 o -1 -4 1 3960.43 4058.72 60.72 o 0 -4 1 1098.10 1017.41 32.13 o 1 -4 1 2330.35 2389.22 45.89 o 2 -4 1 926.82 880.57 33.60 o 3 -4 1 713.47 696.27 34.14 o 4 -4 1 562.19 503.38 34.79 o 5 -4 1 368.43 357.79 34.47 o 6 -4 1 15.92 6.88 27.73 o -6 -3 1 67.61 78.86 47.97 o -5 -3 1 56.14 60.70 30.07 o -4 -3 1 244.29 311.02 28.43 o -3 -3 1 3557.83 3674.19 68.47 o -2 -3 1 1149.60 1259.14 37.33 o -1 -3 1 1154.78 1170.44 32.67 o 0 -3 1 1228.29 1305.51 31.43 o 1 -3 1 36.59 41.06 17.81 o 2 -3 1 305.50 348.21 23.88 o 3 -3 1 8386.63 8161.22 93.69 o 4 -3 1 268.92 230.74 26.60 o 5 -3 1 64.72 94.45 26.91 o 6 -3 1 390.89 352.99 39.61 o -6 -2 1 559.72 513.16 31.05 o -5 -2 1 262.98 210.66 25.76 o -4 -2 1 36.77 69.33 21.03 o -3 -2 1 1801.81 1785.53 46.64 o -2 -2 1 1926.59 1960.63 42.05 o -1 -2 1 28.19 14.19 17.04 o 0 -2 1 6233.41 6361.72 50.33 o 1 -2 1 11411.74 11515.01 73.77 o 2 -2 1 1351.55 1268.86 34.60 o 3 -2 1 1185.17 1243.91 38.92 o 4 -2 1 1348.17 1252.16 45.60 o 5 -2 1 156.02 247.51 30.94 o 6 -2 1 3.33 39.11 24.92 o -6 -1 1 259.16 248.34 50.96 o -5 -1 1 12.58 -15.11 15.11 o -4 -1 1 316.33 350.30 28.95 o -3 -1 1 2122.09 2295.19 50.34 o -2 -1 1 536.28 649.73 25.81 o -1 -1 1 3403.70 3391.13 38.89 o 1 -1 1 7.74 13.20 15.05 o 2 -1 1 1292.79 1261.24 33.24 o 3 -1 1 505.98 517.52 30.94 o 4 -1 1 3271.09 3204.76 67.56 o 5 -1 1 134.63 130.40 26.26 o 6 -1 1 753.28 805.71 47.76 o -6 0 1 743.13 775.48 45.89 o -5 0 1 377.28 402.37 23.51 o -4 0 1 5087.53 5306.02 84.23 o -3 0 1 259.67 234.46 22.07 o -2 0 1 635.21 774.45 26.56 o -1 0 1 1485.20 1478.75 25.42 o 1 0 1 171.66 166.97 16.25 o 2 0 1 4.07 1.56 17.29 o 3 0 1 43.13 13.06 18.42 o 4 0 1 1881.99 1800.58 52.03 o 5 0 1 450.32 390.57 34.65 o 6 0 1 145.65 126.82 28.18 o -7 1 1 3.90 3.22 17.70 o -6 1 1 38.56 44.32 17.41 o -5 1 1 97.89 116.08 16.81 o -4 1 1 975.58 1058.82 40.07 o -3 1 1 3362.16 3224.33 57.63 o -2 1 1 11198.09 11145.24 85.91 o -1 1 1 2134.93 2316.84 31.64 o 0 1 1 2031.80 2094.58 24.08 o 1 1 1 4973.27 5292.94 49.13 o 2 1 1 2070.52 2116.50 42.01 o 3 1 1 1.71 -6.41 20.12 o 4 1 1 4227.67 4100.40 77.58 o 5 1 1 2990.18 2898.39 75.54 o 6 1 1 461.26 394.08 40.52 o -7 2 1 640.67 609.89 33.52 o -6 2 1 1119.98 1201.44 39.00 o -5 2 1 514.49 555.66 26.17 o -4 2 1 898.75 890.54 38.89 o -3 2 1 1499.13 1583.04 41.96 o -2 2 1 3.16 -17.13 17.13 o -1 2 1 529.29 661.37 23.61 o 0 2 1 2694.79 2758.15 36.22 o 1 2 1 2214.08 2293.81 38.99 o 2 2 1 177.73 160.51 20.91 o 3 2 1 2264.83 2205.57 53.01 o 4 2 1 207.73 236.78 26.32 o 5 2 1 231.31 257.60 31.46 o 6 2 1 266.03 249.77 36.99 o -7 3 1 389.40 475.38 56.21 o -6 3 1 450.93 515.73 57.93 o -5 3 1 26.48 -8.36 36.61 o -4 3 1 14.78 36.83 19.40 o -3 3 1 11614.26 12533.41 114.52 o -2 3 1 1412.06 1552.92 37.90 o -1 3 1 2107.07 2385.74 40.70 o 0 3 1 53.43 64.62 18.42 o 1 3 1 21637.65 21570.96 125.14 o 2 3 1 604.02 514.02 29.00 o 3 3 1 494.81 581.99 32.37 o 4 3 1 149.48 141.53 24.54 o 5 3 1 226.95 239.45 34.61 o 6 3 1 8.53 -28.32 28.32 o -6 4 1 476.91 533.20 29.40 o -5 4 1 695.37 722.65 28.91 o -4 4 1 35.37 81.32 19.37 o -3 4 1 4563.98 4643.83 73.74 o -2 4 1 458.83 525.89 27.14 o -1 4 1 1110.98 1226.17 35.61 o 0 4 1 154.41 213.13 21.37 o 1 4 1 7087.09 6727.06 78.45 o 2 4 1 215.98 189.55 24.47 o 3 4 1 7.52 -15.10 18.81 o 4 4 1 1353.53 1297.17 52.59 o 5 4 1 803.32 795.71 47.54 o 6 4 1 794.92 814.76 53.17 o -6 5 1 1136.87 1052.89 66.98 o -5 5 1 20.97 -16.58 16.58 o -4 5 1 183.91 187.26 22.97 o -3 5 1 1631.84 1599.68 48.04 o -2 5 1 775.22 790.46 33.82 o -1 5 1 3094.30 3126.64 57.03 o 0 5 1 5001.41 5160.40 72.51 o 1 5 1 93.24 184.27 22.16 o 2 5 1 163.60 194.23 25.12 o 3 5 1 127.06 123.18 24.38 o 4 5 1 57.59 23.99 25.87 o 5 5 1 511.22 549.97 44.14 o -6 6 1 268.17 249.38 25.59 o -5 6 1 11.52 22.72 16.53 o -4 6 1 121.40 107.18 18.20 o -3 6 1 672.01 675.38 36.69 o -2 6 1 6658.13 6799.80 93.00 o -1 6 1 267.15 261.66 25.80 o 0 6 1 5.87 -14.10 17.99 o 1 6 1 1185.19 1232.16 43.78 o 2 6 1 1533.56 1436.36 51.69 o 3 6 1 105.94 130.67 26.37 o 4 6 1 1278.13 1294.30 58.18 o 5 6 1 527.86 502.44 44.05 o -6 7 1 946.40 969.62 39.93 o -5 7 1 118.00 93.67 51.97 o -4 7 1 531.42 560.04 27.51 o -3 7 1 250.07 194.93 28.45 o -2 7 1 1472.51 1491.35 49.47 o -1 7 1 322.99 285.59 28.88 o 0 7 1 11.82 -20.80 20.80 o 1 7 1 635.40 675.83 39.05 o 2 7 1 968.49 898.26 45.55 o 3 7 1 1035.78 1056.13 52.81 o 4 7 1 46.78 -29.13 29.13 o -5 8 1 92.98 70.58 19.97 o -4 8 1 55.05 64.87 21.56 o -3 8 1 839.85 888.51 45.68 o -2 8 1 1573.68 1613.20 55.81 o -1 8 1 1.76 1.31 21.62 o 0 8 1 141.26 143.48 26.71 o 1 8 1 2674.96 2719.23 71.98 o 2 8 1 370.15 317.86 35.13 o 3 8 1 3.76 0.72 25.80 o 4 8 1 38.41 51.88 28.47 o -5 9 1 1324.74 1435.65 71.48 o -4 9 1 397.36 475.58 28.77 o -3 9 1 242.86 203.87 31.48 o -2 9 1 105.04 110.52 27.43 o -1 9 1 3.21 -23.11 23.11 o 0 9 1 0.39 -15.57 25.76 o 1 9 1 2274.74 2202.91 70.75 o 2 9 1 16.80 65.48 26.23 o 3 9 1 15.91 30.17 29.97 o -4 10 1 547.23 576.19 32.37 o -3 10 1 834.91 905.61 52.47 o -2 10 1 1.44 -24.24 24.24 o -1 10 1 1120.01 1081.37 55.89 o 0 10 1 1477.22 1418.66 62.78 o 1 10 1 26.08 14.26 25.33 o 2 10 1 138.40 107.74 33.59 o -3 11 1 10.57 -20.55 25.58 o -2 11 1 327.70 308.78 40.49 o -1 11 1 246.12 249.37 33.84 o 0 11 1 4.67 -26.71 26.71 o 1 11 1 290.60 219.51 38.37 o -1 -11 2 890.89 917.69 55.39 o 0 -11 2 55.01 92.57 26.96 o 1 -11 2 698.17 591.09 48.42 o 2 -11 2 313.79 358.74 40.20 o 3 -11 2 875.36 866.24 54.78 o -2 -10 2 85.96 95.06 29.88 o -1 -10 2 147.45 51.49 30.33 o 0 -10 2 1183.66 1080.36 53.85 o 1 -10 2 1131.36 1147.50 53.54 o 2 -10 2 251.70 243.53 32.19 o 3 -10 2 368.04 425.94 40.02 o 4 -10 2 7.08 -8.85 26.98 o -3 -9 2 15.02 97.21 24.20 o -2 -9 2 17.67 39.45 25.83 o -1 -9 2 2073.43 2063.82 67.51 o 0 -9 2 0.07 38.82 22.66 o 1 -9 2 80.08 53.73 25.69 o 2 -9 2 49.08 92.42 26.73 o 3 -9 2 2056.65 2094.60 69.12 o 4 -9 2 212.96 198.37 33.30 o 5 -9 2 80.82 93.75 32.62 o -4 -8 2 60.38 10.14 28.16 o -3 -8 2 514.00 482.59 40.79 o -2 -8 2 241.69 200.43 31.24 o -1 -8 2 1445.19 1539.11 56.05 o 0 -8 2 504.98 512.79 35.65 o 1 -8 2 67.29 51.04 23.86 o 2 -8 2 83.99 32.71 23.22 o 3 -8 2 1753.00 1765.31 60.11 o 4 -8 2 742.30 679.06 46.16 o 5 -8 2 3.13 62.02 26.82 o -4 -7 2 48.53 52.85 28.20 o -3 -7 2 1047.47 1094.32 50.91 o -2 -7 2 195.84 165.46 26.17 o -1 -7 2 322.79 427.62 30.53 o 0 -7 2 3779.03 3768.30 73.88 o 1 -7 2 67.06 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