#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:23:13 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181228 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/06/2230629.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_2230629_Fobs loop_ _publ_author_name 'Leesakul, Nararak' 'Pakawatchai, Chaveng' 'Saithong, Saowanit' 'Tantirungrotechai, Yuthana' 'Kwanplod, Kwanchanok' _publ_section_title ; Dichloridobis{N,N-diethyl-4-[(pyridin-2-yl-\kN)diazenyl]aniline}zinc ; _journal_coeditor_code FJ2423 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m955 _journal_page_last m956 _journal_volume 67 _journal_year 2011 _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 100.562 _cell_angle_gamma 90.000 _cell_length_a 13.4058 _cell_length_b 13.8797 _cell_length_c 16.8157 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file fj2423Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' znde-P21-c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 305.02 _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 1 0 0 908.54 973.39 18.24 o 2 0 0 16734.27 17876.21 267.58 o 3 0 0 443.07 443.73 19.52 o 4 0 0 93036.33 104662.91 1597.43 o 5 0 0 695.55 646.76 24.71 o 6 0 0 975.35 848.97 29.82 o 7 0 0 9381.91 8775.69 156.00 o 8 0 0 182.91 169.00 18.89 o 9 0 0 21954.63 21218.66 338.01 o 10 0 0 471.38 492.47 44.12 o 11 0 0 5755.79 5554.72 144.80 o 12 0 0 150.86 190.87 37.59 o 13 0 0 365.18 236.38 54.59 o 14 0 0 53.79 161.50 51.98 o 15 0 0 5.18 -41.37 43.08 o 1 1 0 30154.57 34216.29 377.53 o 2 1 0 81.24 83.29 6.40 o 3 1 0 6219.81 6344.44 85.76 o 4 1 0 8851.46 9453.02 106.51 o 5 1 0 1067.54 1003.06 30.67 o 6 1 0 676.24 617.63 18.15 o 7 1 0 1412.35 1343.99 28.41 o 8 1 0 7009.09 6736.93 87.93 o 9 1 0 385.94 398.46 21.95 o 10 1 0 9796.29 9633.02 134.50 o 11 1 0 42.04 75.98 17.40 o 12 1 0 660.06 662.72 44.25 o 13 1 0 206.67 235.02 33.78 o 14 1 0 6.14 34.58 30.28 o 15 1 0 1340.19 1444.13 91.59 o 0 2 0 1127.25 1236.29 26.15 o 1 2 0 1681.46 1797.48 24.10 o 2 2 0 17387.33 19585.48 253.92 o 3 2 0 5167.97 5433.03 76.56 o 4 2 0 11465.14 11655.63 140.44 o 5 2 0 69.15 97.51 10.64 o 6 2 0 855.87 770.40 25.33 o 7 2 0 3185.92 2845.96 53.93 o 8 2 0 596.92 625.48 26.63 o 9 2 0 5703.73 5607.62 87.07 o 10 2 0 9.93 0.89 13.80 o 11 2 0 1049.10 1038.84 42.33 o 12 2 0 1532.48 1534.46 61.76 o 13 2 0 1683.39 1618.13 67.77 o 14 2 0 1777.78 1701.73 90.28 o 15 2 0 829.57 931.87 83.95 o 1 3 0 17715.82 19344.44 205.10 o 2 3 0 911.65 850.78 19.60 o 3 3 0 36876.01 38346.57 427.63 o 4 3 0 11547.86 11648.43 154.35 o 5 3 0 2967.15 2808.28 51.60 o 6 3 0 1358.94 1251.16 29.47 o 7 3 0 152.09 184.56 15.11 o 8 3 0 2959.62 2838.27 53.07 o 9 3 0 26.98 48.71 14.11 o 10 3 0 1396.18 1277.40 44.35 o 11 3 0 429.52 483.19 32.49 o 12 3 0 7080.38 6832.89 120.84 o 13 3 0 1908.76 1871.54 72.38 o 14 3 0 3996.14 3629.54 99.47 o 15 3 0 709.08 696.41 54.35 o 0 4 0 2386.50 2811.60 58.43 o 1 4 0 908.16 931.43 20.02 o 2 4 0 9028.44 9669.58 109.64 o 3 4 0 1715.85 1633.25 30.62 o 4 4 0 15150.64 15533.35 184.23 o 5 4 0 5804.68 5561.93 86.65 o 6 4 0 1531.67 1419.83 37.42 o 7 4 0 119.03 92.32 15.94 o 8 4 0 4.15 23.13 13.68 o 9 4 0 50.62 43.77 17.01 o 10 4 0 343.62 348.49 29.83 o 11 4 0 3022.47 2994.72 70.80 o 12 4 0 49.82 65.15 22.65 o 13 4 0 2298.68 2232.20 79.44 o 14 4 0 541.35 551.06 60.99 o 15 4 0 638.00 670.44 54.72 o 1 5 0 3589.32 3878.99 52.20 o 2 5 0 1632.27 1630.68 34.65 o 3 5 0 6865.57 6908.16 91.18 o 4 5 0 10150.81 10197.49 128.49 o 5 5 0 10136.78 10106.40 129.09 o 6 5 0 4239.48 4096.21 72.83 o 7 5 0 217.03 240.21 21.34 o 8 5 0 449.11 450.47 28.69 o 9 5 0 41.18 26.88 17.85 o 10 5 0 608.83 641.36 36.81 o 11 5 0 69.34 75.67 23.24 o 12 5 0 4859.04 4659.72 109.37 o 13 5 0 2524.48 2520.42 75.77 o 14 5 0 719.60 794.09 57.23 o 0 6 0 3245.56 3262.22 67.34 o 1 6 0 619.15 669.04 19.75 o 2 6 0 4131.01 3965.74 55.39 o 3 6 0 98.36 85.45 10.32 o 4 6 0 7589.14 7627.55 102.72 o 5 6 0 5902.28 5810.11 84.02 o 6 6 0 2402.00 2355.09 45.71 o 7 6 0 927.39 887.41 36.61 o 8 6 0 380.86 416.30 29.20 o 9 6 0 1181.69 1138.06 45.18 o 10 6 0 118.85 84.43 22.43 o 11 6 0 4681.33 4567.08 104.47 o 12 6 0 4519.62 4224.19 94.08 o 13 6 0 522.86 579.43 43.41 o 14 6 0 294.42 307.89 52.84 o 1 7 0 1056.40 1056.98 26.94 o 2 7 0 1268.08 1232.17 28.18 o 3 7 0 2871.23 2948.54 47.12 o 4 7 0 842.77 827.47 31.36 o 5 7 0 1145.62 1132.09 32.83 o 6 7 0 657.14 618.98 25.57 o 7 7 0 1113.41 1131.27 42.30 o 8 7 0 1519.70 1465.69 49.75 o 9 7 0 134.89 187.48 25.95 o 10 7 0 598.47 640.49 39.45 o 11 7 0 728.68 716.81 46.87 o 12 7 0 70.81 82.32 28.22 o 13 7 0 2.94 10.89 28.54 o 14 7 0 428.33 448.25 43.91 o 0 8 0 12395.22 13098.06 217.10 o 1 8 0 408.87 409.62 19.44 o 2 8 0 2541.04 2627.27 45.65 o 3 8 0 446.87 468.15 20.34 o 4 8 0 878.73 1058.74 33.35 o 5 8 0 8.09 -7.22 12.68 o 6 8 0 578.61 559.20 27.29 o 7 8 0 1273.64 1234.64 46.26 o 8 8 0 970.17 891.37 42.70 o 9 8 0 3384.99 3187.91 75.44 o 10 8 0 249.59 273.50 34.56 o 11 8 0 375.93 349.33 35.47 o 12 8 0 19.16 45.17 32.96 o 13 8 0 186.22 199.29 34.08 o 1 9 0 5891.57 5625.96 79.52 o 2 9 0 2863.12 3409.41 56.19 o 3 9 0 1587.37 1774.50 38.67 o 4 9 0 383.46 412.17 26.17 o 5 9 0 23.27 22.77 15.59 o 6 9 0 1260.25 1276.65 54.87 o 7 9 0 19.40 31.20 21.06 o 8 9 0 3819.12 3889.35 84.39 o 9 9 0 33.91 28.16 21.98 o 10 9 0 1845.19 1882.22 64.82 o 11 9 0 148.73 198.68 32.21 o 12 9 0 158.44 190.64 33.56 o 13 9 0 15.71 41.64 32.64 o 0 10 0 259.65 424.57 36.00 o 1 10 0 2142.42 2284.78 45.97 o 2 10 0 412.04 440.89 24.53 o 3 10 0 6.11 21.05 13.72 o 4 10 0 491.54 510.19 28.71 o 5 10 0 1097.12 1067.34 38.97 o 6 10 0 29.42 62.38 22.68 o 7 10 0 723.84 762.92 45.67 o 8 10 0 11.02 24.29 22.89 o 9 10 0 1421.47 1524.98 59.26 o 10 10 0 7.83 19.85 25.85 o 11 10 0 121.33 172.55 33.40 o 12 10 0 57.48 114.84 34.23 o 1 11 0 248.23 248.40 21.17 o 2 11 0 191.81 218.24 21.01 o 3 11 0 17.55 7.00 18.55 o 4 11 0 228.00 226.22 24.01 o 5 11 0 1060.27 996.59 39.72 o 6 11 0 345.11 311.17 31.31 o 7 11 0 21.34 28.23 23.45 o 8 11 0 594.00 660.93 43.43 o 9 11 0 8.83 47.15 30.39 o 10 11 0 129.83 131.05 31.38 o 11 11 0 26.76 67.25 35.77 o 0 12 0 82.87 92.40 27.38 o 1 12 0 111.49 88.60 19.08 o 2 12 0 56.57 50.67 19.94 o 3 12 0 227.57 287.93 26.41 o 4 12 0 315.79 335.05 27.71 o 5 12 0 398.02 441.43 35.50 o 6 12 0 387.33 392.19 35.33 o 7 12 0 261.72 260.17 32.41 o 8 12 0 43.95 82.14 28.78 o 9 12 0 0.61 -39.96 32.30 o 10 12 0 274.23 322.47 45.10 o 1 13 0 818.56 818.67 35.73 o 2 13 0 332.22 321.68 29.01 o 3 13 0 8.56 5.01 20.93 o 4 13 0 260.55 254.48 27.99 o 5 13 0 228.19 190.89 30.40 o 6 13 0 177.37 123.81 34.29 o 7 13 0 38.66 28.59 33.12 o 8 13 0 730.85 781.24 57.13 o 9 13 0 9.01 2.74 34.99 o 0 14 0 548.59 630.52 48.35 o 1 14 0 0.29 4.92 22.47 o 2 14 0 5.88 3.23 22.89 o 3 14 0 252.45 313.26 34.90 o 4 14 0 365.22 397.88 42.50 o 5 14 0 422.88 410.91 44.00 o 6 14 0 22.58 50.50 34.38 o 7 14 0 49.77 90.33 35.12 o 8 14 0 0.04 -1.45 39.17 o 1 15 0 450.12 454.79 39.45 o 2 15 0 48.67 86.24 29.92 o 3 15 0 25.25 19.37 30.26 o 4 15 0 44.57 71.90 35.34 o 5 15 0 48.87 24.71 35.16 o 6 15 0 245.11 261.92 44.74 o 0 16 0 93.20 81.68 61.79 o 1 16 0 24.26 44.50 39.42 o 2 16 0 226.55 310.09 43.84 o 3 16 0 33.35 33.14 39.71 o -15 1 1 148.03 193.98 40.31 o -14 1 1 247.89 358.33 44.97 o -13 1 1 15.94 -0.16 26.29 o -12 1 1 1505.04 1393.18 58.47 o -11 1 1 61.48 59.21 20.24 o -10 1 1 1241.63 1172.59 35.94 o -9 1 1 368.06 392.35 19.33 o -8 1 1 1769.80 1770.79 39.90 o -7 1 1 85.81 84.26 10.22 o -6 1 1 119.46 112.51 11.75 o -5 1 1 824.47 818.60 19.78 o -4 1 1 2403.07 2357.72 34.47 o -3 1 1 10919.38 11502.90 125.31 o -2 1 1 864.99 875.79 15.22 o -1 1 1 7522.47 8032.34 91.55 o 0 1 1 25.94 33.56 2.87 o 1 1 1 4175.67 4391.90 50.21 o 2 1 1 10.98 15.89 5.50 o 3 1 1 44865.62 48498.90 539.96 o 4 1 1 5772.91 6082.93 79.31 o 5 1 1 3718.93 3986.82 57.18 o 6 1 1 1.05 18.98 7.38 o 7 1 1 3196.27 3195.11 48.64 o 8 1 1 612.51 595.74 20.65 o 9 1 1 168.67 180.11 14.50 o 10 1 1 391.30 412.81 25.36 o 11 1 1 24.13 27.89 20.43 o 12 1 1 321.47 300.43 33.93 o 13 1 1 19.20 6.32 37.21 o 14 1 1 827.88 772.43 60.05 o 15 1 1 65.65 132.09 45.26 o -15 2 1 10.76 0.86 34.45 o -14 2 1 612.80 625.53 50.14 o -13 2 1 118.41 129.38 30.70 o -12 2 1 68.06 54.73 19.93 o -11 2 1 184.09 186.83 23.79 o -10 2 1 4.60 6.17 14.40 o -9 2 1 1413.17 1311.56 34.48 o -8 2 1 156.77 176.00 13.55 o -7 2 1 447.54 484.96 18.05 o -6 2 1 687.05 685.59 19.47 o -5 2 1 131.71 141.35 10.06 o -4 2 1 1957.42 1894.73 29.54 o -3 2 1 1547.01 1515.86 33.21 o -2 2 1 50808.10 55969.20 577.04 o -1 2 1 251.74 312.35 9.47 o 0 2 1 13009.39 13972.43 147.97 o 1 2 1 3507.26 3636.81 43.20 o 2 2 1 49915.78 57183.41 682.22 o 3 2 1 162.90 164.79 10.74 o 4 2 1 27201.48 29788.60 339.33 o 5 2 1 43.94 31.83 9.17 o 6 2 1 1936.34 2003.21 38.82 o 7 2 1 3611.65 3314.36 56.34 o 8 2 1 1281.33 1434.46 47.97 o 9 2 1 1795.95 1731.90 42.32 o 10 2 1 325.05 344.63 40.42 o 11 2 1 145.74 184.56 24.64 o 12 2 1 378.91 405.63 38.09 o 13 2 1 0.03 -28.78 25.99 o 14 2 1 350.12 366.73 41.75 o 15 2 1 129.60 77.16 36.94 o -15 3 1 236.15 270.04 50.31 o -14 3 1 891.52 887.87 55.73 o -13 3 1 599.31 573.20 44.66 o -12 3 1 733.39 732.21 39.46 o -11 3 1 344.55 380.03 29.95 o -10 3 1 5328.05 5090.42 93.17 o -9 3 1 177.95 175.65 17.55 o -8 3 1 1311.17 1256.29 28.82 o -7 3 1 20.57 17.39 8.86 o -6 3 1 817.60 781.62 20.41 o -5 3 1 1.97 1.37 6.63 o -4 3 1 1979.43 2036.70 34.95 o -3 3 1 14510.84 15534.31 180.44 o -2 3 1 4.54 7.41 6.55 o -1 3 1 31868.87 36362.06 405.48 o 0 3 1 88.06 99.07 8.01 o 1 3 1 332.70 317.46 11.33 o 2 3 1 3567.10 3963.76 60.36 o 3 3 1 45133.45 50998.23 615.09 o 4 3 1 6.17 14.16 9.73 o 5 3 1 3.16 -2.02 10.15 o 6 3 1 4225.32 4437.80 67.18 o 7 3 1 2161.61 2280.98 57.81 o 8 3 1 4056.90 3843.55 65.18 o 9 3 1 314.65 342.71 23.89 o 10 3 1 1181.10 1229.80 44.92 o 11 3 1 568.07 517.89 34.27 o 12 3 1 140.63 170.74 31.19 o 13 3 1 483.50 506.31 57.30 o 14 3 1 6.78 30.70 30.61 o 15 3 1 798.57 840.56 79.71 o -15 4 1 64.54 105.00 40.13 o -14 4 1 197.12 199.13 37.30 o -13 4 1 1203.16 1201.67 73.06 o -12 4 1 522.99 526.10 36.70 o -11 4 1 3039.07 2849.15 68.53 o -10 4 1 40.77 37.13 17.68 o -9 4 1 3124.63 2970.66 92.12 o -8 4 1 55.11 67.70 13.02 o -7 4 1 91.12 75.57 15.13 o -6 4 1 116.16 124.37 12.23 o -5 4 1 2101.40 2076.71 43.53 o -4 4 1 2345.54 2311.08 39.55 o -3 4 1 183.93 186.46 10.65 o -2 4 1 10534.72 11332.95 126.62 o -1 4 1 1668.99 1810.94 28.96 o 0 4 1 23658.94 26517.47 280.33 o 1 4 1 1269.40 1337.05 24.35 o 2 4 1 1408.23 1428.02 25.17 o 3 4 1 12985.22 14054.17 166.84 o 4 4 1 2121.90 2451.02 47.14 o 5 4 1 5012.93 5039.32 102.87 o 6 4 1 2.50 5.96 17.66 o 7 4 1 20484.36 21224.70 278.81 o 8 4 1 23.79 15.39 14.04 o 9 4 1 501.03 503.08 31.02 o 10 4 1 32.57 41.21 20.82 o 11 4 1 226.52 229.09 36.00 o 12 4 1 375.45 400.16 50.80 o 13 4 1 118.24 175.98 35.52 o 14 4 1 29.75 88.46 36.19 o 15 4 1 50.88 84.74 45.56 o -15 5 1 591.05 584.90 52.12 o -14 5 1 1837.83 1902.60 78.33 o -13 5 1 1347.98 1388.60 57.45 o -12 5 1 1194.60 1160.02 51.58 o -11 5 1 871.60 886.16 44.13 o -10 5 1 118.35 111.91 21.78 o -9 5 1 2843.31 2736.14 63.20 o -8 5 1 1803.38 1822.76 61.01 o -7 5 1 150.57 181.89 19.03 o -6 5 1 484.81 519.75 26.28 o -5 5 1 5375.62 5357.82 97.93 o -4 5 1 80.97 71.62 10.66 o -3 5 1 1424.14 1443.18 27.18 o -2 5 1 2.93 8.15 7.55 o -1 5 1 1314.85 1435.66 26.73 o 0 5 1 726.38 814.52 20.09 o 1 5 1 695.41 894.35 21.11 o 2 5 1 219.82 204.08 11.99 o 3 5 1 219.70 197.90 13.60 o 4 5 1 2362.76 2244.03 62.23 o 5 5 1 2740.80 2779.71 55.25 o 6 5 1 1440.50 1577.15 41.74 o 7 5 1 2.86 -0.18 12.68 o 8 5 1 2542.88 2431.35 74.65 o 9 5 1 36.54 30.24 17.14 o 10 5 1 285.65 286.59 30.60 o 11 5 1 317.25 305.40 33.94 o 12 5 1 2.80 21.77 30.25 o 13 5 1 166.20 212.00 37.41 o 14 5 1 6.52 63.55 34.91 o -14 6 1 832.35 809.41 57.13 o -13 6 1 732.68 843.16 54.76 o -12 6 1 188.38 241.51 31.40 o -11 6 1 31.16 24.82 21.91 o -10 6 1 155.66 174.97 25.20 o -9 6 1 15.57 17.71 18.21 o -8 6 1 1719.29 1594.56 47.37 o -7 6 1 2036.12 1888.02 35.71 o -6 6 1 8053.19 8100.12 111.04 o -5 6 1 4727.36 4766.37 72.44 o -4 6 1 7648.15 7731.28 103.93 o -3 6 1 1470.73 1532.34 31.49 o -2 6 1 344.32 381.74 16.09 o -1 6 1 5.02 15.57 8.29 o 0 6 1 347.81 334.92 15.30 o 1 6 1 174.95 210.11 13.18 o 2 6 1 13874.94 15199.25 170.85 o 3 6 1 1787.08 1629.07 43.47 o 4 6 1 832.19 791.66 25.36 o 5 6 1 10427.69 10294.42 133.79 o 6 6 1 478.06 569.59 29.54 o 7 6 1 4791.78 4803.95 87.27 o 8 6 1 374.28 457.55 30.05 o 9 6 1 257.68 269.29 34.68 o 10 6 1 61.33 64.09 22.53 o 11 6 1 7.91 4.55 21.81 o 12 6 1 346.58 366.65 44.34 o 13 6 1 793.48 819.29 57.63 o 14 6 1 552.86 656.27 68.92 o -14 7 1 2948.29 3022.39 98.03 o -13 7 1 197.87 187.93 32.76 o -12 7 1 394.14 436.10 37.72 o -11 7 1 33.50 11.41 26.49 o -10 7 1 818.73 746.72 41.74 o -9 7 1 1212.27 1204.09 48.04 o -8 7 1 2238.73 2194.79 76.99 o -7 7 1 3487.37 3327.10 81.61 o -6 7 1 6692.91 6511.61 95.39 o -5 7 1 12559.44 12779.99 163.09 o -4 7 1 1252.02 1361.95 36.33 o -3 7 1 10542.66 11628.53 137.38 o -2 7 1 433.47 506.80 19.45 o -1 7 1 557.01 603.61 25.59 o 0 7 1 583.30 739.21 23.21 o 1 7 1 1354.68 1803.52 34.34 o 2 7 1 51.10 14.12 9.38 o 3 7 1 1736.27 1472.58 39.34 o 4 7 1 8376.61 8551.86 115.77 o 5 7 1 3065.84 3055.91 55.28 o 6 7 1 3779.17 3768.77 102.85 o 7 7 1 149.88 155.28 21.58 o 8 7 1 379.27 381.24 31.33 o 9 7 1 62.79 76.83 22.68 o 10 7 1 950.43 1073.30 48.95 o 11 7 1 260.88 332.14 33.81 o 12 7 1 1022.89 1133.37 55.14 o 13 7 1 1442.37 1573.14 65.78 o 14 7 1 320.99 294.11 44.39 o -13 8 1 4701.38 4708.04 106.92 o -12 8 1 358.33 411.94 38.51 o -11 8 1 42.90 91.37 27.12 o -10 8 1 587.36 586.30 39.08 o -9 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