#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/75/2217563.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_2217563_Fobs loop_ _publ_author_name 'Wriedt, Mario' 'Jess, Inke' 'N\"ather, Christian' _publ_section_title ; Dibromido(di-2-pyridyl sulfide-\k^2^N,N')zinc(II) ; _journal_coeditor_code IM2053 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m315 _journal_volume 64 _journal_year 2008 _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 91.663 _cell_angle_gamma 90.000 _cell_length_a 11.0385 _cell_length_b 8.9627 _cell_length_c 13.1572 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.7560 _[local]_cod_data_source_file im2053Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZnBr2-(2,2'-dipyridylsulfide) in P2(1)/c at 170 K (ijm261)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 226.87 _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 3 0 0 508.32 519.58 60.06 o 5 0 0 704.32 700.07 55.53 o 6 0 0 43335.72 48056.89 1712.79 o 7 0 0 291.03 285.34 48.33 o 8 0 0 15943.18 16341.09 581.01 o 9 0 0 540.27 481.71 52.21 o 10 0 0 1246.27 1309.95 89.95 o 1 1 0 23816.54 22067.89 312.53 o 2 1 0 839.50 633.49 38.49 o 3 1 0 14815.72 13233.57 117.55 o 4 1 0 1708.94 1398.68 43.93 o 5 1 0 7506.04 6758.79 190.23 o 6 1 0 4356.14 4021.99 144.12 o 7 1 0 9927.21 10199.65 243.48 o 8 1 0 2461.94 2382.70 53.67 o 9 1 0 9432.85 9587.04 242.00 o 10 1 0 764.28 810.69 53.73 o 11 1 0 811.62 822.96 65.39 o 12 1 0 348.37 350.36 70.08 o 13 1 0 2039.37 2007.96 131.01 o 0 2 0 799.48 636.19 45.85 o 1 2 0 371.08 319.15 28.65 o 2 2 0 110.97 84.21 28.53 o 3 2 0 1144.13 928.38 34.33 o 4 2 0 19.36 57.37 26.05 o 5 2 0 28.81 45.00 25.93 o 6 2 0 2322.66 2297.74 48.84 o 7 2 0 1565.37 1626.57 47.54 o 8 2 0 2820.93 2882.42 97.14 o 9 2 0 16.90 35.77 36.11 o 10 2 0 434.31 481.78 47.99 o 11 2 0 164.65 200.19 48.16 o 12 2 0 1240.92 1267.22 65.61 o 13 2 0 3.26 -42.91 71.94 o 14 2 0 876.40 790.25 105.08 o 1 3 0 15330.01 14287.49 107.27 o 2 3 0 919.43 821.96 28.24 o 3 3 0 4719.63 4303.99 48.92 o 4 3 0 399.24 329.52 28.27 o 5 3 0 3180.08 2963.08 36.67 o 6 3 0 3135.28 2991.19 36.05 o 7 3 0 72.98 90.41 37.54 o 8 3 0 1001.69 914.54 40.18 o 9 3 0 162.82 200.83 44.68 o 10 3 0 462.29 421.51 43.77 o 11 3 0 1177.61 1132.70 45.66 o 12 3 0 11.72 -15.51 52.01 o 13 3 0 481.63 402.21 60.97 o 14 3 0 0.10 -35.87 83.49 o 0 4 0 5267.33 4589.84 66.83 o 1 4 0 6.80 19.50 20.18 o 2 4 0 16177.03 17132.83 187.01 o 3 4 0 3439.05 3270.08 47.28 o 4 4 0 7403.11 7174.60 73.57 o 5 4 0 3907.82 3808.50 35.11 o 6 4 0 5079.90 4953.05 92.88 o 7 4 0 4205.33 4118.50 85.53 o 8 4 0 2082.53 2006.63 41.97 o 9 4 0 2945.30 3213.51 97.36 o 10 4 0 1333.65 1309.79 76.01 o 11 4 0 1043.11 1084.53 74.26 o 12 4 0 915.69 878.09 52.40 o 13 4 0 667.76 634.11 60.78 o 1 5 0 23499.96 23934.30 288.51 o 2 5 0 28.80 32.74 23.61 o 3 5 0 24148.77 25716.55 279.55 o 4 5 0 36.51 56.95 24.74 o 5 5 0 17276.34 17984.48 130.51 o 6 5 0 125.69 138.23 25.38 o 7 5 0 4571.56 4581.40 48.09 o 8 5 0 287.02 260.53 37.54 o 9 5 0 2199.54 2259.14 66.56 o 10 5 0 6.63 9.51 40.62 o 11 5 0 1590.82 1571.13 53.88 o 12 5 0 6.61 46.81 48.76 o 13 5 0 264.84 223.17 70.15 o 0 6 0 2490.86 2456.94 74.13 o 1 6 0 119.49 121.56 20.94 o 2 6 0 3519.27 3603.82 42.66 o 3 6 0 2343.02 2357.31 28.93 o 4 6 0 8393.28 8533.77 95.55 o 5 6 0 10389.64 10450.78 123.26 o 6 6 0 3429.57 3652.76 58.06 o 7 6 0 2360.53 2533.92 41.43 o 8 6 0 2531.04 2627.98 41.49 o 9 6 0 3508.95 3684.09 77.69 o 10 6 0 3515.42 3492.63 103.28 o 11 6 0 1522.14 1406.76 101.60 o 12 6 0 1299.47 1002.47 92.33 o 1 7 0 10019.38 10265.70 98.69 o 2 7 0 157.85 152.04 23.71 o 3 7 0 12271.50 12440.41 212.89 o 4 7 0 1669.75 1701.52 26.96 o 5 7 0 4190.94 4346.68 46.50 o 6 7 0 16.19 -3.49 24.73 o 7 7 0 2401.15 2536.56 45.61 o 8 7 0 848.97 821.53 32.90 o 9 7 0 1188.13 1165.91 38.66 o 10 7 0 433.38 390.43 58.90 o 11 7 0 347.23 210.10 42.07 o 0 8 0 473.89 576.44 78.27 o 1 8 0 207.89 214.49 26.26 o 2 8 0 787.58 860.11 40.81 o 3 8 0 557.89 575.16 23.86 o 4 8 0 254.76 329.95 25.28 o 5 8 0 134.03 181.07 27.68 o 6 8 0 6.84 15.89 27.44 o 7 8 0 147.86 123.96 26.17 o 8 8 0 4.01 -23.43 37.70 o 9 8 0 38.78 14.05 39.60 o 10 8 0 115.82 70.54 42.60 o 1 9 0 1890.52 2103.22 37.34 o 2 9 0 428.06 517.42 20.90 o 3 9 0 2229.63 2275.88 60.25 o 4 9 0 3102.12 3417.30 51.99 o 5 9 0 828.39 728.64 27.08 o 6 9 0 3614.84 3962.38 55.53 o 7 9 0 378.96 345.48 35.98 o 8 9 0 3081.83 3352.26 115.69 o 9 9 0 82.09 -6.64 44.61 o 0 10 0 147.35 177.33 31.64 o 1 10 0 2.60 34.06 21.02 o 2 10 0 287.48 284.12 28.60 o 3 10 0 14.23 -5.34 28.65 o 4 10 0 0.60 -27.07 27.07 o 5 10 0 9.60 1.35 25.18 o 6 10 0 30.35 -8.83 38.26 o 7 10 0 5.22 28.64 36.31 o 1 11 0 1625.53 1456.58 41.73 o 2 11 0 31.04 38.51 33.18 o 3 11 0 932.15 798.70 46.10 o 4 11 0 85.38 91.03 32.38 o 5 11 0 1269.19 954.49 42.69 o -12 1 1 13.23 12.55 74.63 o -11 1 1 252.06 265.59 61.54 o -10 1 1 32.47 54.24 63.48 o -9 1 1 3175.98 3160.27 181.88 o -8 1 1 18.50 36.41 42.56 o -7 1 1 2823.27 2688.01 78.83 o -6 1 1 40.28 25.66 34.77 o -5 1 1 7378.17 7346.78 149.32 o -4 1 1 6373.80 6182.10 140.85 o -3 1 1 2136.65 1840.84 51.56 o -2 1 1 16607.32 15842.51 320.20 o -1 1 1 16.41 23.59 24.72 o 0 1 1 3414.35 2829.63 53.32 o 1 1 1 423.19 373.89 33.07 o 2 1 1 29179.02 28664.85 775.10 o 3 1 1 6101.15 5594.29 59.75 o 4 1 1 24615.72 24828.99 208.67 o 5 1 1 7077.64 6843.40 59.47 o 6 1 1 12110.17 12112.49 160.84 o 7 1 1 8335.75 8633.73 118.30 o 8 1 1 6469.66 6419.05 98.91 o 9 1 1 7497.19 7641.14 129.17 o 10 1 1 2783.95 2963.80 79.67 o 11 1 1 1382.91 1357.88 58.27 o 12 1 1 1005.43 993.87 55.68 o 13 1 1 591.74 571.12 98.13 o -14 2 1 3.58 9.71 103.93 o -13 2 1 1416.66 1286.14 80.82 o -12 2 1 271.30 240.38 52.94 o -11 2 1 3700.95 3593.67 73.31 o -10 2 1 2112.57 2033.87 81.68 o -9 2 1 2953.56 2770.40 51.49 o -8 2 1 3948.61 3724.30 108.93 o -7 2 1 3152.76 2900.75 77.10 o -6 2 1 13230.25 12975.75 285.67 o -5 2 1 12434.07 12988.78 270.35 o -4 2 1 15810.00 15103.20 209.74 o -3 2 1 4761.28 4426.78 73.96 o -2 2 1 22134.35 20695.17 263.70 o -1 2 1 2872.73 2488.47 37.15 o 0 2 1 23744.12 24338.70 332.01 o 1 2 1 1539.45 1285.91 32.92 o 2 2 1 5358.55 4928.25 74.11 o 3 2 1 3230.78 2961.89 45.82 o 4 2 1 299.12 294.10 27.00 o 5 2 1 5263.49 5203.32 50.40 o 6 2 1 227.67 302.60 31.83 o 7 2 1 2904.36 2764.85 44.22 o 8 2 1 203.25 202.83 39.60 o 9 2 1 3853.88 4086.06 57.80 o 10 2 1 825.85 937.08 64.96 o 11 2 1 2410.82 2452.13 63.05 o 12 2 1 131.76 170.54 46.26 o 13 2 1 1797.35 1690.35 83.58 o 14 2 1 44.02 4.98 86.06 o -14 3 1 22.54 12.44 83.32 o -13 3 1 169.52 123.67 70.80 o -12 3 1 76.44 42.66 58.41 o -11 3 1 311.58 322.83 50.31 o -10 3 1 1826.33 1873.35 74.71 o -9 3 1 2441.23 2409.96 82.53 o -8 3 1 2773.30 2715.53 67.44 o -7 3 1 2709.13 2617.33 88.47 o -6 3 1 5475.51 5294.92 149.05 o -5 3 1 3903.94 3718.27 39.36 o -4 3 1 26039.98 27314.17 396.01 o -3 3 1 6607.85 6261.88 75.51 o -2 3 1 21436.06 20705.73 201.14 o -1 3 1 6662.76 6038.60 60.85 o 0 3 1 47119.00 52042.79 563.06 o 1 3 1 2208.67 2066.90 30.48 o 2 3 1 30708.59 31122.92 454.89 o 3 3 1 2427.06 2425.95 38.40 o 4 3 1 37334.11 39890.41 623.58 o 5 3 1 82.08 64.71 28.04 o 6 3 1 13172.78 12718.57 147.95 o 7 3 1 544.70 568.57 29.39 o 8 3 1 9849.52 9517.79 218.13 o 9 3 1 10.59 10.45 44.25 o 10 3 1 2911.41 3204.68 125.00 o 11 3 1 23.30 24.05 41.24 o 12 3 1 2432.66 2568.97 76.33 o 13 3 1 1.35 47.95 50.90 o -13 4 1 19.96 -57.58 57.58 o -12 4 1 102.51 93.44 59.84 o -11 4 1 208.11 262.82 49.90 o -10 4 1 33.53 63.44 41.55 o -9 4 1 72.99 66.67 43.37 o -8 4 1 210.66 207.51 31.43 o -7 4 1 340.12 357.68 27.72 o -6 4 1 1.07 30.23 23.05 o -5 4 1 1453.54 1443.18 28.40 o -4 4 1 322.14 370.74 22.80 o -3 4 1 8585.26 8048.65 75.09 o -2 4 1 743.66 762.53 24.89 o -1 4 1 28780.50 30195.05 304.13 o 0 4 1 563.85 471.59 21.99 o 1 4 1 20823.08 20587.75 204.96 o 2 4 1 4889.50 4659.38 53.39 o 3 4 1 30132.83 31421.91 352.05 o 4 4 1 5723.99 5367.09 65.38 o 5 4 1 22509.62 22431.84 255.87 o 6 4 1 7393.79 7382.52 106.87 o 7 4 1 9760.50 9653.52 82.35 o 8 4 1 2394.22 2415.33 40.97 o 9 4 1 5289.63 5633.39 169.97 o 10 4 1 1655.26 1687.65 91.30 o 11 4 1 2681.50 2750.83 69.82 o 12 4 1 748.02 684.46 54.43 o 13 4 1 635.82 653.10 53.17 o -13 5 1 4.46 51.73 72.95 o -12 5 1 392.53 340.85 53.27 o -11 5 1 209.91 310.31 66.10 o -10 5 1 160.23 192.29 50.55 o -9 5 1 1175.45 1378.16 40.65 o -8 5 1 60.44 38.19 31.41 o -7 5 1 5961.20 5957.17 81.88 o -6 5 1 396.93 443.37 28.11 o -5 5 1 4850.23 4885.48 50.70 o -4 5 1 895.16 898.02 23.10 o -3 5 1 12557.09 12083.22 149.41 o -2 5 1 4268.75 4033.12 54.12 o -1 5 1 16747.15 16712.76 186.77 o 0 5 1 4685.77 4594.95 64.18 o 1 5 1 4101.44 3557.68 58.86 o 2 5 1 2635.92 2560.64 38.61 o 3 5 1 2017.48 1941.87 25.63 o 4 5 1 2220.05 2122.79 33.11 o 5 5 1 1139.06 1119.13 24.47 o 6 5 1 26.40 14.13 26.46 o 7 5 1 29.52 67.69 23.57 o 8 5 1 169.23 186.24 31.38 o 9 5 1 463.16 477.80 41.50 o 10 5 1 173.87 285.48 36.14 o 11 5 1 176.86 197.31 50.44 o 12 5 1 1160.11 1171.38 52.99 o 13 5 1 64.49 61.77 57.03 o -12 6 1 21.28 -4.88 113.23 o -11 6 1 484.27 558.52 50.77 o -10 6 1 683.79 750.90 49.39 o -9 6 1 850.29 806.47 43.21 o -8 6 1 630.36 714.86 30.95 o -7 6 1 743.49 765.03 28.46 o -6 6 1 9.49 25.26 27.87 o -5 6 1 376.38 394.37 24.92 o -4 6 1 1397.08 1386.66 23.67 o -3 6 1 9.00 11.33 23.15 o -2 6 1 845.47 815.33 25.08 o -1 6 1 25.43 59.97 21.97 o 0 6 1 293.02 298.23 21.24 o 1 6 1 42.96 69.68 21.83 o 2 6 1 17.41 19.54 18.67 o 3 6 1 2.45 17.28 24.25 o 4 6 1 37.87 59.54 24.16 o 5 6 1 1309.90 1331.83 39.51 o 6 6 1 1.31 23.96 32.06 o 7 6 1 126.01 133.86 32.18 o 8 6 1 10.13 34.27 31.84 o 9 6 1 48.63 26.79 35.03 o 10 6 1 65.30 57.19 67.79 o 11 6 1 32.61 -4.38 48.43 o 12 6 1 72.11 159.76 123.10 o -11 7 1 140.09 166.24 47.31 o -10 7 1 2091.50 2072.52 107.74 o -9 7 1 34.81 115.69 40.36 o -8 7 1 3482.00 3604.92 45.35 o -7 7 1 31.01 52.11 30.55 o -6 7 1 1654.39 1675.29 33.14 o -5 7 1 913.16 954.69 30.00 o -4 7 1 36.53 33.43 22.46 o -3 7 1 427.00 422.23 19.27 o -2 7 1 34.81 54.91 20.48 o -1 7 1 264.72 304.10 20.85 o 0 7 1 25.57 29.50 20.31 o 1 7 1 306.29 355.03 21.02 o 2 7 1 103.61 106.72 20.40 o 3 7 1 1043.45 1029.97 23.52 o 4 7 1 320.01 307.43 24.07 o 5 7 1 2.45 43.63 28.42 o 6 7 1 0.57 20.64 28.39 o 7 7 1 81.28 71.20 30.37 o 8 7 1 518.82 453.15 26.46 o 9 7 1 9.79 51.75 37.26 o 10 7 1 1073.19 964.05 47.20 o 11 7 1 37.35 -20.15 41.15 o -10 8 1 59.35 106.90 59.76 o -9 8 1 278.25 315.90 36.86 o -8 8 1 416.24 520.57 35.93 o -7 8 1 2027.83 2039.35 42.39 o -6 8 1 1151.60 1272.44 31.11 o -5 8 1 4782.06 5042.14 93.78 o -4 8 1 623.10 666.67 24.44 o -3 8 1 6244.15 6854.59 141.45 o -2 8 1 1689.91 1784.92 26.28 o -1 8 1 16631.17 18218.88 178.25 o 0 8 1 440.33 466.21 21.64 o 1 8 1 18011.03 20466.94 247.70 o 2 8 1 0.82 46.75 26.61 o 3 8 1 11555.76 12656.21 140.03 o 4 8 1 553.15 525.84 25.70 o 5 8 1 9023.16 9638.46 146.26 o 6 8 1 613.41 593.79 26.41 o 7 8 1 4988.33 4911.79 113.04 o 8 8 1 909.02 886.33 37.34 o 9 8 1 1733.83 1595.70 59.64 o 10 8 1 775.24 602.11 49.73 o -9 9 1 710.95 707.43 56.37 o -8 9 1 660.81 612.51 44.42 o -7 9 1 727.54 717.19 36.15 o -6 9 1 1432.20 1408.07 58.32 o -5 9 1 1100.17 1022.48 42.61 o -4 9 1 1370.20 1381.02 52.57 o -3 9 1 1106.72 1048.57 23.85 o -2 9 1 1952.71 1998.58 35.05 o -1 9 1 1176.87 1166.25 27.30 o 0 9 1 2026.73 2195.03 33.47 o 1 9 1 68.64 126.03 22.39 o 2 9 1 1413.96 1534.52 30.69 o 3 9 1 251.44 270.32 27.45 o 4 9 1 1114.86 1166.85 28.95 o 5 9 1 17.96 63.61 26.18 o 6 9 1 880.34 837.10 32.39 o 7 9 1 16.73 44.06 34.53 o 8 9 1 945.94 828.05 45.34 o 9 9 1 12.39 13.45 41.79 o -7 10 1 58.29 79.48 30.07 o -6 10 1 1533.90 1400.42 53.01 o -5 10 1 6.58 42.54 33.96 o -4 10 1 1117.33 1118.07 44.86 o -3 10 1 263.62 377.64 43.34 o -2 10 1 2256.17 2297.00 65.16 o -1 10 1 170.17 201.40 32.33 o 0 10 1 1453.53 1509.49 26.49 o 1 10 1 978.93 942.03 30.81 o 2 10 1 675.03 675.44 30.26 o 3 10 1 111.69 101.32 26.58 o 4 10 1 194.65 162.10 32.97 o 5 10 1 87.92 79.55 36.53 o 6 10 1 9.94 5.31 31.28 o 7 10 1 155.35 136.59 36.58 o -5 11 1 172.85 201.43 39.58 o -4 11 1 30.34 59.02 33.84 o -3 11 1 363.69 275.07 34.62 o -2 11 1 50.31 34.92 34.35 o -1 11 1 59.07 100.69 28.39 o 0 11 1 413.84 404.03 41.85 o 1 11 1 48.27 47.87 26.84 o 2 11 1 982.79 989.00 45.15 o 3 11 1 770.96 585.13 51.32 o 4 11 1 702.51 634.86 38.56 o 5 11 1 400.66 352.44 38.12 o -9 0 2 1043.68 1067.47 91.62 o -8 0 2 37.47 37.59 64.25 o -7 0 2 245.06 240.55 64.03 o -6 0 2 55.53 120.07 46.38 o -5 0 2 319.19 212.77 47.06 o -4 0 2 412.65 411.93 50.67 o -3 0 2 1337.17 1044.01 64.52 o -2 0 2 12348.78 11534.98 139.75 o -1 0 2 7540.82 6101.95 132.47 o 0 0 2 27684.96 25869.02 238.41 o 1 0 2 1438.00 1227.58 58.73 o 3 0 2 2688.24 2461.10 64.94 o 4 0 2 31957.63 32007.57 437.32 o 5 0 2 4359.25 4206.75 69.29 o 6 0 2 15777.90 15228.72 113.49 o 7 0 2 2243.36 2155.61 49.35 o 8 0 2 13977.62 14496.88 313.66 o 9 0 2 1829.56 1808.79 51.52 o 10 0 2 3451.41 3728.89 91.07 o 11 0 2 4840.91 5210.74 135.09 o 12 0 2 1262.65 1336.41 67.79 o -12 1 2 508.45 569.26 85.57 o -11 1 2 11.01 15.19 59.11 o -10 1 2 112.05 85.94 62.68 o -9 1 2 910.45 854.49 54.70 o -8 1 2 139.37 168.29 54.47 o -7 1 2 2201.88 2183.24 54.63 o -6 1 2 1403.49 1359.61 50.99 o -5 1 2 22.88 38.70 40.26 o -4 1 2 11159.24 10889.76 81.38 o -3 1 2 1578.47 1487.71 42.83 o -2 1 2 39681.57 40693.21 189.22 o -1 1 2 2454.80 2027.47 45.29 o 0 1 2 129.24 92.87 30.40 o 1 1 2 206.08 168.26 31.54 o 2 1 2 32898.07 33704.00 134.44 o 3 1 2 2150.63 2084.24 43.32 o 4 1 2 16336.31 16508.23 145.94 o 5 1 2 885.38 823.08 30.79 o 6 1 2 3089.27 3099.17 41.82 o 7 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