#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212892.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_2212892_Fobs loop_ _publ_author_name 'Fan, Xiao-Peng' 'Li, Jiang-Sheng' 'Zhang, Ying-Ying' 'Zhou, Xiao-Li' _publ_section_title ; 4,4'-Bis[(2-acetylhydrazino)carbonyl]-1,1'-ethylenedipyridinium dibromide tetrahydrate ; _journal_coeditor_code HB2314 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1717 _journal_page_last o1718 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 107.570 _cell_angle_beta 92.101 _cell_angle_gamma 96.389 _cell_length_a 5.9315 _cell_length_b 9.3740 _cell_length_c 11.7210 _exptl_crystal_F_000 314.00 _reflns_d_resolution_high 0.7980 _[local]_cod_data_source_file hb2314Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70106C in P1 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.75 _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 1219.69 1260.36 27.59 o 2 0 0 457.05 521.04 12.05 o 3 0 0 3.14 2.92 3.06 o 4 0 0 52.23 62.01 3.58 o 5 0 0 0.85 3.41 2.31 o 6 0 0 171.10 147.37 9.69 o 7 0 0 15.78 16.21 6.85 o -7 1 0 21.59 28.38 6.44 o -6 1 0 63.23 53.46 6.59 o -5 1 0 414.63 382.60 16.18 o -4 1 0 982.63 1029.32 23.63 o -3 1 0 75.95 59.10 3.65 o -2 1 0 5925.17 6648.49 130.24 o -1 1 0 246.67 298.70 9.10 o 0 1 0 841.71 820.31 24.55 o 1 1 0 829.88 891.43 19.77 o 2 1 0 57.68 68.56 2.65 o 3 1 0 885.18 948.43 21.72 o 4 1 0 76.97 65.63 3.89 o 5 1 0 458.32 463.45 12.33 o 6 1 0 175.27 162.35 6.66 o 7 1 0 27.01 26.73 6.72 o -7 2 0 38.17 41.41 7.81 o -6 2 0 227.81 217.65 12.43 o -5 2 0 666.48 674.63 25.13 o -4 2 0 69.56 72.32 2.83 o -3 2 0 39.11 44.27 1.98 o -2 2 0 33.63 27.69 1.47 o -1 2 0 11.95 21.18 1.95 o 0 2 0 2943.23 2872.61 84.60 o 1 2 0 30889.44 23944.54 1364.85 o 2 2 0 1104.32 1026.95 27.54 o 3 2 0 678.68 723.37 17.08 o 4 2 0 69.86 60.40 3.82 o 5 2 0 33.19 39.85 6.75 o 6 2 0 2.76 6.65 3.16 o 7 2 0 12.82 11.39 6.75 o -7 3 0 35.26 36.62 7.86 o -6 3 0 0.10 -1.19 4.82 o -5 3 0 101.25 98.53 8.22 o -4 3 0 563.03 638.67 18.51 o -3 3 0 350.62 299.84 6.16 o -2 3 0 184.30 176.38 4.71 o -1 3 0 8180.98 7857.09 136.85 o 0 3 0 2194.46 2258.34 48.19 o 1 3 0 224.40 304.09 19.08 o 2 3 0 0.38 1.82 0.87 o 3 3 0 66.09 61.04 3.52 o 4 3 0 81.27 73.09 4.38 o 5 3 0 57.49 49.59 4.00 o 6 3 0 92.00 89.60 5.80 o -7 4 0 167.33 161.68 12.05 o -6 4 0 11.44 7.96 5.38 o -5 4 0 815.60 847.51 20.59 o -4 4 0 1441.34 1417.50 32.67 o -3 4 0 410.84 417.52 10.70 o -2 4 0 56.66 57.29 1.98 o -1 4 0 380.20 411.34 7.91 o 0 4 0 30.22 29.81 1.61 o 1 4 0 2520.26 2556.32 53.65 o 2 4 0 2769.88 2808.78 58.92 o 3 4 0 460.32 435.19 11.34 o 4 4 0 248.09 236.35 7.74 o 5 4 0 56.58 61.53 4.57 o 6 4 0 19.57 21.53 4.51 o -7 5 0 119.56 118.08 11.16 o -6 5 0 82.86 95.79 8.95 o -5 5 0 70.22 66.60 4.48 o -4 5 0 67.75 75.05 5.62 o -3 5 0 491.30 535.63 13.51 o -2 5 0 10.16 14.21 1.27 o -1 5 0 547.00 547.86 10.44 o 0 5 0 2066.32 2086.36 37.17 o 1 5 0 1819.93 1848.98 39.32 o 2 5 0 189.80 185.21 5.35 o 3 5 0 103.00 106.72 6.77 o 4 5 0 9.95 8.82 3.22 o 5 5 0 3.87 0.64 3.52 o 6 5 0 11.55 6.90 4.31 o -6 6 0 156.16 140.81 11.01 o -5 6 0 7.52 4.19 3.54 o -4 6 0 919.89 873.44 21.24 o -3 6 0 1361.80 1354.06 31.23 o -2 6 0 776.56 746.53 22.14 o -1 6 0 326.81 328.87 9.42 o 0 6 0 114.78 129.76 3.98 o 1 6 0 1.14 1.40 1.81 o 2 6 0 718.18 697.89 23.08 o 3 6 0 171.54 157.39 8.55 o 4 6 0 136.56 131.09 8.27 o 5 6 0 42.77 41.44 6.70 o -6 7 0 216.15 222.52 9.06 o -5 7 0 213.41 229.69 8.55 o -4 7 0 225.37 216.56 7.92 o -3 7 0 5.47 10.43 2.98 o -2 7 0 155.99 165.78 6.18 o -1 7 0 7.64 9.64 2.66 o 0 7 0 411.62 417.18 8.93 o 1 7 0 303.68 317.81 8.59 o 2 7 0 479.08 480.47 17.37 o 3 7 0 94.75 92.26 7.13 o 4 7 0 51.36 58.03 6.49 o 5 7 0 0.04 -1.93 5.53 o -5 8 0 51.87 56.63 7.41 o -4 8 0 20.91 27.06 6.54 o -3 8 0 408.16 399.21 16.21 o -2 8 0 626.42 614.93 21.91 o -1 8 0 375.22 363.48 14.35 o 0 8 0 247.08 247.22 10.08 o 1 8 0 1.49 -1.20 2.37 o 2 8 0 0.07 -2.84 3.78 o 3 8 0 83.73 67.44 6.64 o 4 8 0 12.98 7.99 5.22 o -5 9 0 145.53 158.51 11.13 o -4 9 0 292.31 299.34 14.91 o -3 9 0 215.31 203.57 11.92 o -2 9 0 21.25 24.09 6.26 o -1 9 0 2.05 -0.25 4.57 o 0 9 0 2.51 -3.55 4.46 o 1 9 0 103.66 103.33 5.36 o 2 9 0 55.06 63.50 6.72 o 3 9 0 68.89 64.95 7.03 o -4 10 0 3.56 9.97 6.64 o -3 10 0 35.68 36.44 7.63 o -2 10 0 115.30 132.23 10.45 o -1 10 0 156.09 151.38 9.89 o 0 10 0 83.76 82.68 7.91 o 2 10 0 18.05 19.83 5.93 o -2 11 0 77.55 90.44 9.21 o -1 11 0 35.22 34.77 7.68 o 0 11 0 15.78 13.19 6.14 o 0 -11 1 36.52 43.42 7.10 o 1 -11 1 32.62 43.22 7.51 o 2 -11 1 7.58 3.85 6.31 o -2 -10 1 4.03 10.09 5.45 o -1 -10 1 11.17 3.27 4.74 o 0 -10 1 124.21 110.73 8.67 o 1 -10 1 153.14 156.17 10.30 o 2 -10 1 146.38 163.25 10.50 o 3 -10 1 222.61 225.99 12.91 o 4 -10 1 151.05 126.10 10.14 o -3 -9 1 5.43 6.77 5.15 o -2 -9 1 82.94 84.40 7.18 o -1 -9 1 197.65 199.54 7.01 o 0 -9 1 192.43 189.19 9.89 o 1 -9 1 321.88 304.46 13.21 o 2 -9 1 199.21 208.04 11.36 o 3 -9 1 2.88 8.45 5.78 o 4 -9 1 11.69 10.73 5.78 o 5 -9 1 166.88 147.91 11.34 o -4 -8 1 38.06 36.14 6.11 o -3 -8 1 78.16 83.84 7.23 o -2 -8 1 36.16 27.90 5.00 o -1 -8 1 4.39 3.31 8.14 o 0 -8 1 55.97 66.45 13.64 o 1 -8 1 165.98 158.79 9.08 o 2 -8 1 317.69 303.32 13.31 o 3 -8 1 378.09 368.67 15.17 o 4 -8 1 417.36 387.70 16.00 o 5 -8 1 366.21 294.80 13.75 o -5 -7 1 6.32 8.98 5.20 o -4 -7 1 0.65 -3.12 4.79 o -3 -7 1 0.41 2.10 4.26 o -2 -7 1 84.43 90.06 6.90 o -1 -7 1 378.88 354.01 9.24 o 0 -7 1 795.10 805.64 18.35 o 1 -7 1 631.19 659.20 15.34 o 2 -7 1 827.83 878.42 26.52 o 3 -7 1 519.05 528.91 13.76 o 4 -7 1 112.79 106.81 10.78 o 5 -7 1 9.96 2.82 3.65 o 6 -7 1 154.92 139.33 10.88 o -5 -6 1 26.18 40.50 6.37 o -4 -6 1 80.73 81.16 6.87 o -3 -6 1 234.68 215.39 9.76 o -2 -6 1 322.89 303.62 7.99 o -1 -6 1 230.46 232.92 6.55 o 0 -6 1 47.05 50.93 2.98 o 1 -6 1 1.45 2.52 1.35 o 2 -6 1 39.51 32.00 2.73 o 3 -6 1 344.04 355.53 9.85 o 4 -6 1 529.67 538.10 13.99 o 5 -6 1 608.29 601.33 15.78 o 6 -6 1 448.71 412.32 18.51 o -6 -5 1 32.58 25.24 4.52 o -5 -5 1 92.18 81.53 5.24 o -4 -5 1 73.02 73.90 4.55 o -3 -5 1 127.08 119.69 5.09 o -2 -5 1 41.87 42.82 2.55 o -1 -5 1 149.55 136.99 6.29 o 0 -5 1 1320.62 1265.32 22.88 o 1 -5 1 1908.09 2051.21 36.42 o 2 -5 1 2533.56 2693.21 47.54 o 3 -5 1 927.62 1067.19 24.70 o 4 -5 1 619.87 597.38 15.06 o 5 -5 1 295.08 273.91 8.77 o 6 -5 1 43.72 30.41 6.39 o 7 -5 1 41.18 48.79 8.17 o -6 -4 1 0.21 -4.04 5.01 o -5 -4 1 25.69 29.71 3.67 o -4 -4 1 116.59 101.97 7.23 o -3 -4 1 302.82 288.64 8.62 o -2 -4 1 1043.61 1003.68 18.29 o -1 -4 1 283.63 243.69 6.09 o 0 -4 1 1106.45 1190.61 47.85 o 1 -4 1 9.52 21.86 4.70 o 2 -4 1 433.80 506.43 9.57 o 3 -4 1 25.76 30.51 1.69 o 4 -4 1 99.27 102.03 4.78 o 5 -4 1 282.76 312.79 9.42 o 6 -4 1 627.30 570.45 22.80 o 7 -4 1 234.82 203.24 13.09 o -6 -3 1 86.47 96.11 5.62 o -5 -3 1 243.81 225.72 7.71 o -4 -3 1 559.87 575.20 16.71 o -3 -3 1 285.74 287.25 7.95 o -2 -3 1 1259.61 1270.07 22.70 o -1 -3 1 164.68 186.25 7.38 o 0 -3 1 118.41 148.79 4.98 o 1 -3 1 1360.63 1483.26 26.17 o 2 -3 1 3009.34 3106.01 54.53 o 3 -3 1 4886.44 5164.03 90.43 o 4 -3 1 629.11 689.63 20.75 o 5 -3 1 443.34 395.63 16.33 o 6 -3 1 324.59 313.95 14.76 o 7 -3 1 25.44 24.09 7.05 o -7 -2 1 92.83 85.70 8.60 o -6 -2 1 117.41 106.48 5.96 o -5 -2 1 54.80 44.74 3.82 o -4 -2 1 45.27 48.00 3.33 o -3 -2 1 155.60 197.77 5.89 o -2 -2 1 930.09 884.21 22.50 o -1 -2 1 2643.40 2603.24 56.75 o 0 -2 1 153.33 126.95 3.84 o 1 -2 1 5472.41 5445.65 95.00 o 2 -2 1 26.48 41.05 3.85 o 3 -2 1 1003.35 1036.92 18.78 o 4 -2 1 41.78 36.04 2.07 o 5 -2 1 0.43 -0.99 3.70 o 6 -2 1 48.53 53.11 7.03 o 7 -2 1 373.94 354.80 17.19 o -7 -1 1 4.06 9.03 6.64 o -6 -1 1 105.96 116.33 5.84 o -5 -1 1 246.29 256.70 7.99 o -4 -1 1 1080.00 1110.64 25.60 o -3 -1 1 2409.35 2568.94 56.67 o -2 -1 1 651.04 700.66 15.97 o -1 -1 1 2912.17 2944.66 64.02 o 0 -1 1 6.47 3.22 0.68 o 1 -1 1 1895.00 1936.04 42.45 o 3 -1 1 2191.39 2171.59 38.36 o 4 -1 1 2940.44 3043.23 81.87 o 5 -1 1 335.55 311.57 8.95 o 6 -1 1 204.87 193.33 10.96 o 7 -1 1 179.97 169.03 11.31 o -7 0 1 122.64 120.67 10.55 o -6 0 1 343.95 322.64 15.39 o -5 0 1 590.46 587.61 14.78 o -4 0 1 244.46 234.23 9.62 o -3 0 1 4.76 8.71 1.56 o -2 0 1 24.91 46.14 2.15 o -1 0 1 1061.07 1111.47 24.39 o 0 0 1 24.82 22.09 1.01 o 1 0 1 50.48 65.97 2.04 o 2 0 1 6720.47 7015.90 163.67 o 3 0 1 352.27 359.53 9.06 o 4 0 1 497.71 497.08 17.65 o 5 0 1 42.91 38.81 4.20 o 6 0 1 6.07 3.65 5.00 o 7 0 1 5.54 4.16 6.39 o -7 1 1 12.74 6.95 6.54 o -6 1 1 3.59 -0.30 4.79 o -5 1 1 118.29 126.63 8.42 o -4 1 1 279.28 264.09 5.80 o -3 1 1 3233.12 3456.16 75.58 o -2 1 1 6343.93 7329.13 159.14 o -1 1 1 2179.74 2289.53 74.28 o 0 1 1 1462.28 1506.20 44.56 o 1 1 1 21.40 21.75 1.60 o 2 1 1 617.49 705.80 16.21 o 3 1 1 164.51 187.52 10.00 o 4 1 1 843.44 825.73 19.72 o 5 1 1 547.99 528.12 13.61 o 6 1 1 118.28 104.33 5.92 o 7 1 1 68.27 65.66 8.01 o -7 2 1 76.45 75.40 8.95 o -6 2 1 489.84 461.93 19.81 o -5 2 1 593.68 619.72 23.76 o -4 2 1 1718.20 1852.58 68.39 o -3 2 1 772.67 789.29 17.96 o -2 2 1 3.83 5.66 2.03 o -1 2 1 1.97 0.25 1.34 o 0 2 1 690.71 770.98 23.23 o 1 2 1 6075.67 6605.49 194.09 o 2 2 1 916.57 951.22 21.63 o 3 2 1 2170.74 2267.96 50.45 o 4 2 1 682.83 615.52 15.24 o 5 2 1 153.82 161.91 5.08 o 6 2 1 28.61 36.84 4.31 o -7 3 1 28.31 30.36 7.13 o -6 3 1 224.53 233.70 12.81 o -5 3 1 16.69 23.66 5.45 o -4 3 1 28.79 26.72 6.01 o -3 3 1 67.60 54.30 4.59 o -2 3 1 4476.95 4859.96 157.14 o -1 3 1 2701.32 2849.57 95.14 o 0 3 1 4425.65 4467.69 131.50 o 1 3 1 316.85 355.56 11.89 o 2 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1546.76 35.16 o -1 6 1 1560.15 1594.07 28.88 o 0 6 1 216.08 191.57 5.10 o 1 6 1 22.08 16.93 2.38 o 2 6 1 20.44 36.93 4.46 o 3 6 1 359.81 349.43 14.05 o 4 6 1 106.64 92.54 7.35 o 5 6 1 35.31 30.66 6.16 o -6 7 1 273.13 302.67 10.87 o -5 7 1 277.40 279.83 10.02 o -4 7 1 509.69 536.94 14.59 o -3 7 1 135.53 147.02 6.46 o -2 7 1 50.54 50.97 3.90 o -1 7 1 96.53 107.23 5.29 o 0 7 1 388.17 424.00 9.28 o 1 7 1 20.24 16.61 2.76 o 2 7 1 186.57 180.32 9.05 o 3 7 1 57.30 61.55 6.24 o 4 7 1 99.26 91.20 7.79 o -5 8 1 9.44 7.01 7.24 o -4 8 1 325.04 318.74 21.77 o -3 8 1 59.33 72.27 4.93 o -2 8 1 101.87 109.21 8.27 o -1 8 1 424.07 442.93 16.97 o 0 8 1 499.87 502.35 18.46 o 1 8 1 180.39 175.45 6.29 o 2 8 1 16.67 22.65 5.45 o 3 8 1 70.98 62.87 6.54 o 4 8 1 20.94 21.23 6.29 o -4 9 1 284.92 286.38 14.76 o -3 9 1 189.64 172.66 10.85 o -2 9 1 193.81 219.88 12.20 o -1 9 1 57.93 52.47 6.54 o 0 9 1 50.58 41.54 5.73 o 1 9 1 13.93 9.69 4.77 o 2 9 1 10.73 12.58 5.45 o 3 9 1 3.98 6.11 5.35 o -3 10 1 129.10 136.27 10.98 o -2 10 1 6.11 2.18 6.47 o -1 10 1 19.75 16.00 6.54 o 0 10 1 95.01 104.67 9.05 o 2 10 1 55.35 66.55 7.46 o 0 -11 2 32.55 32.97 6.49 o 1 -11 2 35.17 41.34 6.72 o 2 -11 2 10.17 14.61 6.52 o 3 -11 2 28.72 24.96 7.30 o -2 -10 2 32.98 23.84 5.33 o -1 -10 2 0.26 -3.98 4.01 o 0 -10 2 0.00 -1.60 4.95 o 1 -10 2 28.37 25.31 5.96 o 2 -10 2 124.07 115.06 9.18 o 3 -10 2 185.69 173.62 11.62 o 4 -10 2 222.49 232.28 13.59 o -3 -9 2 25.08 25.16 5.81 o -2 -9 2 48.59 47.55 5.73 o -1 -9 2 87.93 83.40 4.77 o 0 -9 2 149.42 146.37 6.00 o 1 -9 2 348.99 381.23 15.29 o 2 -9 2 101.49 112.38 8.95 o 3 -9 2 141.22 154.70 9.81 o 4 -9 2 81.58 75.42 8.45 o 5 -9 2 6.01 4.69 6.57 o -4 -8 2 20.87 23.97 5.58 o -3 -8 2 158.93 152.17 9.31 o -2 -8 2 205.56 193.99 9.56 o -1 -8 2 501.54 474.82 11.93 o 0 -8 2 53.02 64.32 4.04 o 1 -8 2 83.65 105.04 4.72 o 2 -8 2 4.43 13.31 4.79 o 3 -8 2 250.79 230.89 11.54 o 4 -8 2 224.75 206.47 10.91 o 5 -8 2 293.14 300.45 13.90 o -5 -7 2 38.53 32.36 6.34 o -4 -7 2 55.09 53.28 6.16 o -3 -7 2 15.04 17.22 4.44 o -2 -7 2 108.24 131.60 7.81 o -1 -7 2 47.39 44.34 3.03 o 0 -7 2 179.04 169.61 5.58 o 1 -7 2 444.39 443.74 10.91 o 2 -7 2 744.83 764.79 25.46 o 3 -7 2 193.67 185.24 9.74 o 4 -7 2 361.19 347.78 10.23 o 5 -7 2 159.36 144.41 9.00 o 6 -7 2 15.13 7.89 5.93 o -5 -6 2 52.65 64.44 7.20 o -4 -6 2 66.60 80.24 6.72 o -3 -6 2 109.52 109.00 7.38 o -2 -6 2 471.47 481.89 11.61 o -1 -6 2 663.20 704.40 16.05 o 0 -6 2 2177.93 2214.72 39.42 o 1 -6 2 829.20 900.85 16.58 o 2 -6 2 424.08 447.93 8.91 o 3 -6 2 7.02 12.76 2.49 o 4 -6 2 185.23 176.41 6.61 o 5 -6 2 174.48 176.46 7.12 o 6 -6 2 192.49 185.74 11.49 o -6 -5 2 39.71 35.66 4.67 o -5 -5 2 132.39 122.31 7.85 o -4 -5 2 298.17 287.87 8.71 o -3 -5 2 413.56 385.58 10.27 o -2 -5 2 102.31 95.18 3.21 o -1 -5 2 38.01 42.74 2.49 o 0 -5 2 4.68 2.23 1.16 o 1 -5 2 107.72 142.14 7.09 o 2 -5 2 1085.31 1116.19 20.25 o 3 -5 2 794.08 837.87 19.73 o 4 -5 2 312.93 312.21 11.34 o 5 -5 2 370.75 339.30 9.99 o 6 -5 2 128.57 103.55 9.23 o 7 -5 2 73.19 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