#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/62/2236287.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_2236287_Fobs loop_ _publ_author_name 'Ali, Basem F.' 'Al-Far, Rawhi' 'Haddad, Salim F.' _publ_section_title ; Redetermination of 2,2'-bipyridine-1,1'-diium dibromide ; _journal_coeditor_code HB6957 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3033 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.830 _cell_angle_gamma 90.000 _cell_length_a 7.5568 _cell_length_b 9.7747 _cell_length_c 15.3533 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7285 _[local]_cod_data_source_file hb6957Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' exp_413 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 394.02 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 2 0 0 62349.20 59847.62 813.92 o 3 0 0 3133.51 3202.30 77.05 o 4 0 0 20656.91 20173.64 457.09 o 5 0 0 699.90 791.89 63.27 o 6 0 0 5928.85 6448.95 221.01 o 7 0 0 12.42 58.83 38.20 o 8 0 0 681.16 833.64 87.55 o 9 0 0 233.16 321.57 62.97 o 1 1 0 1440.65 1619.90 47.98 o 2 1 0 259.70 289.25 13.78 o 3 1 0 6300.18 6658.58 265.04 o 4 1 0 1184.92 1240.04 51.10 o 5 1 0 1627.83 1752.80 69.20 o 6 1 0 175.97 231.93 44.05 o 7 1 0 526.79 647.02 51.85 o 8 1 0 121.26 94.79 28.46 o 9 1 0 35.80 47.88 33.29 o 0 2 0 595.30 628.46 14.06 o 1 2 0 68.60 89.89 6.09 o 2 2 0 75.00 92.90 8.77 o 3 2 0 1983.67 2153.61 77.56 o 4 2 0 2.49 6.57 13.73 o 5 2 0 2085.54 2077.80 123.62 o 6 2 0 43.90 51.67 20.58 o 7 2 0 1469.94 1429.54 73.61 o 8 2 0 23.26 16.83 24.98 o 9 2 0 380.00 413.06 50.93 o 1 3 0 22515.24 23333.33 238.14 o 2 3 0 29.66 35.95 9.71 o 3 3 0 14641.14 15563.92 352.59 o 4 3 0 30.77 78.76 17.73 o 5 3 0 3137.06 3072.94 172.79 o 6 3 0 312.87 387.15 37.96 o 7 3 0 879.21 893.08 59.16 o 8 3 0 229.55 269.92 52.60 o 9 3 0 243.79 261.24 43.88 o 0 4 0 5163.09 5266.33 76.14 o 1 4 0 249.11 299.83 20.95 o 2 4 0 4765.84 4955.80 140.41 o 3 4 0 281.96 290.57 31.04 o 4 4 0 2244.85 2237.85 70.66 o 5 4 0 289.35 335.21 34.35 o 6 4 0 1342.65 1475.21 71.63 o 7 4 0 58.04 70.52 31.59 o 8 4 0 467.17 433.63 51.58 o 1 5 0 6461.33 6822.94 98.89 o 2 5 0 91.31 92.76 24.48 o 3 5 0 1987.09 1991.70 88.20 o 4 5 0 439.56 445.31 45.26 o 5 5 0 691.69 762.91 62.53 o 6 5 0 419.52 495.72 70.38 o 7 5 0 290.35 313.10 32.22 o 8 5 0 174.56 191.79 45.45 o 0 6 0 982.42 1088.12 65.01 o 1 6 0 387.89 422.74 21.57 o 2 6 0 222.87 204.41 30.59 o 3 6 0 4.27 9.49 21.71 o 4 6 0 1312.86 1259.56 77.71 o 5 6 0 13.65 24.46 28.37 o 6 6 0 530.18 495.00 77.48 o 7 6 0 1.30 7.37 25.81 o 8 6 0 51.46 28.12 28.58 o 1 7 0 668.02 683.79 27.71 o 2 7 0 7.62 12.97 7.80 o 3 7 0 174.30 184.50 43.23 o 4 7 0 835.78 807.73 65.74 o 5 7 0 825.15 781.34 70.79 o 6 7 0 186.07 222.76 38.05 o 7 7 0 92.18 61.60 27.84 o 8 7 0 210.52 179.77 53.98 o 0 8 0 2254.13 2347.09 117.44 o 1 8 0 30.28 41.47 10.77 o 2 8 0 3106.41 2977.47 71.89 o 3 8 0 32.80 43.61 36.44 o 4 8 0 1025.02 1092.19 82.38 o 5 8 0 1.32 -4.24 32.79 o 6 8 0 339.64 362.54 44.87 o 7 8 0 7.33 55.01 60.65 o 1 9 0 4799.66 4765.83 131.81 o 2 9 0 91.68 114.56 28.38 o 3 9 0 3167.75 2979.68 79.77 o 4 9 0 109.33 205.53 45.97 o 5 9 0 1625.25 1685.02 113.53 o 6 9 0 29.16 89.96 46.94 o 7 9 0 471.18 428.99 79.20 o 0 10 0 188.07 251.27 50.60 o 1 10 0 17.98 3.67 22.96 o 2 10 0 127.73 87.07 27.17 o 3 10 0 36.00 81.29 29.85 o 4 10 0 84.73 47.55 37.89 o 5 10 0 12.28 -1.49 35.03 o 1 11 0 76.72 70.48 27.33 o 2 11 0 27.40 71.98 28.86 o 3 11 0 67.04 43.38 27.22 o 4 11 0 53.52 76.52 44.43 o 0 12 0 1168.68 1364.16 111.58 o 1 12 0 2.02 9.07 35.08 o 2 12 0 803.86 802.75 62.18 o -9 1 1 548.00 578.96 55.49 o -8 1 1 72.49 118.93 50.77 o -7 1 1 4485.60 4497.71 178.71 o -6 1 1 799.36 815.18 58.52 o -5 1 1 6098.71 5973.88 138.00 o -4 1 1 7.19 -4.08 17.97 o -3 1 1 14095.26 14516.54 341.83 o -2 1 1 14.17 40.81 6.66 o -1 1 1 5033.63 5671.61 70.73 o 2 1 1 2413.35 2399.65 55.22 o 3 1 1 7972.98 8118.58 149.19 o 4 1 1 98.18 79.38 34.35 o 5 1 1 1418.97 1471.76 61.86 o 6 1 1 789.40 827.06 52.27 o 7 1 1 512.26 524.18 47.41 o 8 1 1 416.88 454.80 46.44 o 9 1 1 49.51 76.81 80.09 o -9 2 1 40.31 66.84 36.61 o -8 2 1 40.25 4.66 26.08 o -7 2 1 174.09 196.91 32.01 o -6 2 1 216.24 302.23 34.85 o -5 2 1 736.73 788.54 46.71 o -4 2 1 980.82 1025.46 46.59 o -3 2 1 1902.43 1832.43 43.06 o -2 2 1 793.17 730.53 28.99 o -1 2 1 7042.13 7676.45 130.93 o 0 2 1 358.25 414.15 8.73 o 1 2 1 9823.02 10253.57 119.36 o 2 2 1 448.13 456.24 18.33 o 3 2 1 3088.86 2951.69 102.77 o 4 2 1 4.28 3.51 4.80 o 5 2 1 2327.06 2296.90 164.36 o 6 2 1 287.74 295.11 34.61 o 7 2 1 185.92 202.95 39.71 o 8 2 1 8.16 28.48 25.64 o 9 2 1 221.59 271.17 41.81 o -9 3 1 25.06 43.92 28.72 o -8 3 1 29.81 38.70 26.18 o -7 3 1 66.41 76.69 26.16 o -6 3 1 1099.49 1133.11 59.83 o -5 3 1 484.17 385.29 53.37 o -4 3 1 3321.31 3494.62 92.24 o -3 3 1 128.77 129.51 25.46 o -2 3 1 14300.21 14394.84 226.68 o -1 3 1 2536.47 2701.71 42.49 o 0 3 1 15915.41 17068.24 157.84 o 1 3 1 1548.85 1711.19 27.50 o 2 3 1 18246.66 18875.04 279.56 o 3 3 1 3094.94 3277.57 110.01 o 4 3 1 6170.69 5981.03 180.34 o 5 3 1 212.25 226.35 29.45 o 6 3 1 3719.31 3749.19 115.95 o 7 3 1 1.31 -0.09 22.15 o 8 3 1 1578.03 1616.44 85.13 o 9 3 1 0.85 35.47 29.20 o -9 4 1 194.53 189.62 53.21 o -8 4 1 986.62 905.17 66.88 o -7 4 1 448.36 451.44 44.50 o -6 4 1 3268.14 3207.40 107.68 o -5 4 1 1563.28 1575.62 66.74 o -4 4 1 5598.12 5582.48 171.86 o -3 4 1 3610.48 3827.12 124.54 o -2 4 1 5691.06 5606.79 85.01 o -1 4 1 2714.58 2920.85 57.62 o 0 4 1 4932.32 4939.47 98.54 o 1 4 1 357.75 369.78 17.62 o 2 4 1 4164.18 4318.64 93.84 o 3 4 1 81.44 96.59 21.60 o 4 4 1 1985.21 2013.93 65.48 o 5 4 1 106.47 152.91 26.55 o 6 4 1 177.11 214.61 32.53 o 7 4 1 13.01 13.34 23.25 o 8 4 1 114.22 137.28 40.61 o -8 5 1 308.77 315.95 43.52 o -7 5 1 686.35 687.88 54.44 o -6 5 1 1675.20 1683.13 75.66 o -5 5 1 1560.84 1660.58 69.45 o -4 5 1 3260.29 3248.08 127.34 o -3 5 1 3553.26 3453.58 182.26 o -2 5 1 3496.50 3545.62 88.69 o -1 5 1 8675.17 9456.36 131.07 o 0 5 1 5246.26 5434.22 114.05 o 1 5 1 4556.99 4467.56 95.47 o 2 5 1 2283.33 2330.88 67.40 o 3 5 1 1624.60 1656.34 77.06 o 4 5 1 849.41 889.79 62.81 o 5 5 1 470.49 549.08 53.95 o 6 5 1 265.35 273.76 28.54 o 7 5 1 16.72 17.89 20.04 o 8 5 1 41.45 45.28 23.92 o -8 6 1 96.81 105.29 32.58 o -7 6 1 172.15 149.10 31.91 o -6 6 1 375.86 388.17 40.28 o -5 6 1 400.16 402.07 50.16 o -4 6 1 111.99 91.00 30.53 o -3 6 1 4776.55 4596.17 90.36 o -2 6 1 1458.26 1540.48 40.15 o -1 6 1 7191.11 7151.81 91.79 o 0 6 1 1046.48 1066.30 46.20 o 1 6 1 10037.45 10035.31 262.17 o 2 6 1 760.10 760.89 40.09 o 3 6 1 9090.19 8091.79 469.21 o 4 6 1 1146.87 1267.52 77.12 o 5 6 1 3254.63 3322.43 139.58 o 6 6 1 52.91 70.84 25.95 o 7 6 1 2148.38 2097.04 154.87 o 8 6 1 20.48 13.66 44.22 o -8 7 1 39.49 97.55 48.16 o -7 7 1 126.31 145.62 34.08 o -6 7 1 53.09 91.98 26.79 o -5 7 1 667.05 740.31 70.15 o -4 7 1 1038.56 941.39 70.87 o -3 7 1 9.03 71.84 28.51 o -2 7 1 397.33 398.47 21.30 o -1 7 1 226.39 241.40 18.14 o 0 7 1 2008.77 2205.98 73.87 o 1 7 1 103.26 111.32 14.40 o 2 7 1 3206.98 3050.01 56.07 o 3 7 1 9.03 52.73 20.68 o 4 7 1 1292.54 1334.21 81.90 o 5 7 1 378.73 335.40 50.39 o 6 7 1 1160.07 1162.25 79.77 o 7 7 1 3.62 2.63 25.46 o 8 7 1 102.21 36.20 41.63 o -7 8 1 251.57 290.51 42.78 o -6 8 1 842.14 865.37 105.70 o -5 8 1 110.16 145.50 42.35 o -4 8 1 2314.03 2251.22 119.22 o -3 8 1 158.57 144.75 27.19 o -2 8 1 4416.04 4281.64 87.65 o -1 8 1 538.62 535.30 23.25 o 0 8 1 3036.00 3331.68 99.14 o 1 8 1 0.48 1.23 11.42 o 2 8 1 4494.71 4377.38 91.91 o 3 8 1 167.93 163.57 35.38 o 4 8 1 832.49 844.66 72.21 o 5 8 1 4.52 21.34 30.37 o 6 8 1 95.09 123.20 46.31 o 7 8 1 39.64 42.47 30.66 o -7 9 1 15.92 37.25 44.06 o -6 9 1 103.03 181.69 38.94 o -5 9 1 46.79 120.68 44.73 o -4 9 1 124.61 142.55 43.76 o -3 9 1 0.66 3.09 24.06 o -2 9 1 99.56 103.34 26.62 o -1 9 1 88.42 115.77 26.71 o 0 9 1 908.18 972.87 56.42 o 1 9 1 354.64 398.42 38.28 o 2 9 1 160.70 181.16 20.04 o 3 9 1 112.09 75.05 17.90 o 4 9 1 303.61 317.12 51.41 o 5 9 1 95.61 163.09 48.89 o 6 9 1 197.60 225.71 56.48 o -6 10 1 156.38 104.41 49.91 o -5 10 1 10.87 52.70 39.05 o -4 10 1 265.11 265.37 55.52 o -3 10 1 57.33 32.76 43.23 o -2 10 1 462.32 471.51 86.25 o -1 10 1 253.76 285.45 64.94 o 0 10 1 398.65 392.34 40.16 o 1 10 1 271.88 318.06 38.51 o 2 10 1 71.27 118.62 28.87 o 3 10 1 630.74 569.08 50.26 o 4 10 1 120.40 97.02 41.56 o 5 10 1 439.66 535.29 69.71 o -4 11 1 46.53 2.02 39.18 o -3 11 1 223.94 171.75 33.66 o -2 11 1 145.30 241.78 40.21 o -1 11 1 244.17 254.35 37.83 o 0 11 1 256.20 324.94 42.31 o 1 11 1 257.79 225.34 50.92 o 2 11 1 178.60 172.38 42.06 o 3 11 1 137.45 83.51 30.30 o 4 11 1 147.31 146.09 44.55 o -2 12 1 72.05 85.29 38.09 o -1 12 1 80.16 85.70 30.35 o 0 12 1 23.99 52.07 28.41 o 1 12 1 131.54 124.50 34.92 o 2 12 1 2.67 33.05 49.24 o 3 12 1 286.81 258.86 58.70 o -9 0 2 371.11 369.22 64.97 o -8 0 2 98.19 37.28 36.06 o -7 0 2 638.06 636.02 68.49 o -6 0 2 208.76 198.91 39.86 o -5 0 2 368.97 376.86 47.49 o -4 0 2 245.70 214.51 32.75 o -3 0 2 105.34 112.71 13.64 o -2 0 2 25.36 26.73 8.38 o -1 0 2 1.27 -3.11 4.13 o 1 0 2 82.54 88.39 10.29 o 2 0 2 388.91 403.09 29.49 o 3 0 2 1194.10 1163.97 63.27 o 4 0 2 1184.70 1186.23 73.61 o 5 0 2 757.38 710.68 61.20 o 6 0 2 1226.51 1255.15 90.48 o 7 0 2 104.03 82.14 40.50 o 8 0 2 1055.02 1027.93 95.13 o 9 0 2 30.47 93.12 49.53 o -9 1 2 103.82 84.28 27.83 o -8 1 2 445.55 442.20 46.22 o -7 1 2 1623.87 1637.78 77.33 o -6 1 2 774.49 737.43 48.52 o -5 1 2 2050.62 2091.89 73.24 o -4 1 2 3988.50 3714.93 92.82 o -3 1 2 2419.74 2498.85 52.68 o -2 1 2 11716.66 11553.78 194.26 o -1 1 2 8927.10 8659.20 89.51 o 1 1 2 690.22 767.96 12.86 o 2 1 2 7585.21 7166.17 96.41 o 3 1 2 8436.65 8443.57 154.41 o 4 1 2 2101.75 2126.28 69.65 o 5 1 2 2454.76 2418.43 82.16 o 6 1 2 780.07 835.01 52.65 o 7 1 2 282.82 236.00 36.28 o 8 1 2 395.21 504.11 50.69 o 9 1 2 161.76 105.49 38.57 o -9 2 2 236.43 221.79 40.76 o -8 2 2 911.57 1021.69 66.35 o -7 2 2 937.54 897.90 58.59 o -6 2 2 2026.22 2062.50 80.97 o -5 2 2 5031.62 5017.51 123.28 o -4 2 2 14523.30 14474.16 246.72 o -3 2 2 3922.71 3770.32 92.04 o -2 2 2 17277.21 16926.44 314.61 o -1 2 2 23510.73 24154.53 213.95 o 0 2 2 22935.50 23363.28 188.32 o 1 2 2 36773.41 37112.94 331.67 o 2 2 2 9643.50 9968.77 110.64 o 3 2 2 13107.08 12345.09 219.10 o 4 2 2 786.76 693.88 25.93 o 5 2 2 8366.24 8077.74 200.08 o 6 2 2 1311.08 1334.91 65.70 o 7 2 2 1178.89 1182.60 66.81 o 8 2 2 171.04 167.91 40.99 o 9 2 2 325.54 335.61 46.46 o -9 3 2 85.97 149.79 38.62 o -8 3 2 45.34 41.31 28.09 o -7 3 2 73.88 134.29 30.45 o -6 3 2 36.81 25.39 8.12 o -5 3 2 74.36 69.90 18.48 o -4 3 2 58.96 68.56 11.33 o -3 3 2 36.99 33.35 7.89 o -2 3 2 18.96 31.61 12.66 o -1 3 2 23.05 30.98 5.25 o 0 3 2 172.23 185.77 7.47 o 1 3 2 836.22 882.34 18.28 o 2 3 2 296.30 295.43 15.06 o 3 3 2 509.96 567.63 41.05 o 4 3 2 70.93 46.53 21.72 o 5 3 2 396.19 381.87 33.27 o 6 3 2 156.69 217.79 44.43 o 7 3 2 80.05 99.73 28.71 o 8 3 2 78.54 83.12 29.74 o 9 3 2 60.87 53.89 41.81 o -9 4 2 2.81 -26.66 41.73 o -8 4 2 343.90 322.34 41.66 o -7 4 2 119.75 171.39 33.27 o -6 4 2 444.32 455.91 40.88 o -5 4 2 15.27 33.86 27.92 o -4 4 2 1376.59 1445.71 57.00 o -3 4 2 105.22 137.02 26.41 o -2 4 2 771.63 847.96 25.91 o -1 4 2 103.29 122.30 9.31 o 0 4 2 31.29 47.82 7.19 o 1 4 2 325.56 341.95 12.53 o 2 4 2 55.69 54.58 9.07 o 3 4 2 1441.91 1508.93 49.47 o 4 4 2 218.67 208.54 25.38 o 5 4 2 1300.34 1499.47 105.09 o 6 4 2 132.75 148.74 29.20 o 7 4 2 276.17 273.57 39.24 o 8 4 2 163.40 129.59 33.87 o -8 5 2 3.75 -0.66 31.46 o -7 5 2 339.03 351.56 41.37 o -6 5 2 659.78 737.39 51.36 o -5 5 2 1527.65 1539.29 65.49 o -4 5 2 2800.72 2961.16 119.14 o -3 5 2 3891.85 3775.08 75.31 o -2 5 2 2599.57 2552.47 54.91 o -1 5 2 774.39 711.66 25.13 o 0 5 2 6778.63 7021.52 238.34 o 1 5 2 3494.52 3679.41 69.42 o 2 5 2 1977.10 1965.75 61.13 o 3 5 2 262.67 303.28 34.90 o 4 5 2 3948.66 3734.64 136.12 o 5 5 2 357.59 442.93 36.84 o 6 5 2 1076.73 1088.73 50.06 o 7 5 2 20.93 20.35 32.72 o 8 5 2 151.92 149.88 35.01 o -8 6 2 4.23 28.68 28.06 o -7 6 2 10.46 32.06 25.47 o -6 6 2 13.44 90.90 38.47 o -5 6 2 37.48 54.15 23.14 o -4 6 2 0.76 -3.56 23.39 o -3 6 2 2.87 16.76 9.37 o -2 6 2 3.73 16.89 10.81 o -1 6 2 11.73 9.51 7.89 o 0 6 2 0.56 20.16 14.60 o 1 6 2 8.57 14.43 9.80 o 2 6 2 28.54 28.94 15.66 o 3 6 2 27.71 36.26 18.23 o 4 6 2 71.12 96.95 29.91 o 5 6 2 28.45 82.34 32.78 o 6 6 2 83.06 84.15 29.02 o 7 6 2 1.89 44.54 28.85 o 8 6 2 16.16 44.30 30.42 o -8 7 2 43.78 -24.81 48.26 o -7 7 2 645.17 714.26 57.63 o -6 7 2 390.39 393.78 42.72 o -5 7 2 2523.47 2650.74 130.67 o -4 7 2 712.79 756.14 64.00 o -3 7 2 4527.96 4235.85 155.21 o -2 7 2 1511.31 1528.78 91.50 o -1 7 2 3722.72 3578.98 77.42 o 0 7 2 4205.18 4402.56 110.99 o 1 7 2 2139.70 2192.43 56.44 o 2 7 2 3870.94 3686.71 80.99 o 3 7 2 231.91 199.33 28.73 o 4 7 2 3213.83 3019.81 130.62 o 5 7 2 88.91 173.33 40.08 o 6 7 2 1264.10 1307.30 97.51 o 7 7 2 51.86 68.14 58.99 o 8 7 2 247.25 196.08 57.40 o -7 8 2 33.77 39.72 42.05 o -6 8 2 84.99 87.28 29.11 o -5 8 2 427.42 423.52 58.56 o -4 8 2 301.36 241.61 45.03 o -3 8 2 190.59 203.26 40.05 o -2 8 2 9.45 3.51 12.86 o -1 8 2 923.63 944.60 51.25 o 0 8 2 414.85 436.06 37.13 o 1 8 2 240.33 288.45 22.56 o 2 8 2 1161.07 1092.16 43.45 o 3 8 2 9.69 -1.17 25.37 o 4 8 2 242.59 335.66 49.59 o 5 8 2 142.15 117.76 38.14 o 6 8 2 289.79 278.77 55.29 o 7 8 2 13.77 8.97 29.65 o -7 9 2 58.56 89.07 45.69 o -6 9 2 68.29 72.01 30.97 o -5 9 2 112.39 167.96 48.15 o -4 9 2 81.55 117.94 41.86 o -3 9 2 23.54 4.59 22.64 o -2 9 2 10.05 -16.14 36.46 o -1 9 2 10.94 1.04 35.69 o 0 9 2 26.37 44.19 25.21 o 1 9 2 79.71 65.32 23.95 o 2 9 2 114.76 100.94 18.13 o 3 9 2 206.28 145.88 21.17 o 4 9 2 123.89 71.28 23.20 o 5 9 2 391.84 340.44 55.98 o 6 9 2 166.19 253.39 52.78 o -6 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