#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:48:13 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181293 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/71/2237108.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_2237108_Fobs loop_ _publ_author_name 'Chaur, Manuel N.' _publ_section_title ; Dichlorido{(E)-4-dimethylamino-N'-[(pyridin-2-yl)methylidene-\kN]benzohydrazide-\kO}zinc ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m27 _journal_volume 69 _journal_year 2013 _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 91.123 _cell_angle_gamma 90.000 _cell_length_a 16.1822 _cell_length_b 13.5864 _cell_length_c 7.5989 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.7708 _cod_data_source_file bh2455Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jmlgv101117_02 in space group P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.93 _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 5955.14 5731.75 125.17 o 4 0 0 772.33 788.61 17.13 o 5 0 0 2113.47 1994.04 48.93 o 6 0 0 3496.74 3245.75 73.60 o 7 0 0 341.45 324.98 8.66 o 8 0 0 6883.87 7113.60 122.90 o 9 0 0 465.43 457.53 14.39 o 10 0 0 590.45 547.43 21.74 o 11 0 0 237.89 257.75 11.28 o 12 0 0 3.19 0.25 6.49 o 13 0 0 98.91 104.50 11.32 o 14 0 0 912.99 885.97 48.86 o 15 0 0 3031.23 3120.16 92.29 o 16 0 0 4262.68 4596.54 128.55 o 17 0 0 670.87 668.30 44.48 o 18 0 0 1252.29 1359.88 77.33 o 19 0 0 1811.92 2005.44 117.68 o 20 0 0 1.12 38.96 39.60 o 2 1 0 5386.40 1333.63 601.87 o 3 1 0 2181.22 2049.20 29.43 o 4 1 0 5954.48 5780.02 71.52 o 5 1 0 9.68 8.81 1.59 o 6 1 0 1278.42 1309.23 18.30 o 7 1 0 1480.51 1414.99 20.09 o 8 1 0 377.89 427.63 8.91 o 9 1 0 4454.78 4841.48 68.28 o 10 1 0 139.89 131.57 7.37 o 11 1 0 526.34 522.07 13.24 o 12 1 0 348.25 359.91 8.51 o 13 1 0 873.60 881.07 18.99 o 14 1 0 740.33 759.94 20.72 o 15 1 0 8.19 29.23 17.67 o 16 1 0 964.80 970.94 24.58 o 17 1 0 335.72 323.57 21.74 o 18 1 0 9.27 33.51 17.47 o 19 1 0 37.58 33.43 27.10 o 20 1 0 58.62 24.66 23.84 o 0 2 0 6771.25 1387.98 1107.39 o 1 2 0 6353.88 5033.64 727.93 o 2 2 0 14727.43 14198.64 249.99 o 3 2 0 13870.49 13451.25 215.41 o 4 2 0 41.73 51.81 2.63 o 5 2 0 3302.10 3178.13 48.69 o 6 2 0 2073.46 2260.08 29.56 o 7 2 0 186.04 187.63 4.57 o 8 2 0 4112.87 4399.89 56.24 o 9 2 0 1102.08 1144.67 18.27 o 10 2 0 28.88 22.78 4.14 o 11 2 0 1153.38 1188.88 20.30 o 12 2 0 129.32 128.70 7.17 o 13 2 0 62.71 55.53 6.23 o 14 2 0 1052.66 1076.46 23.53 o 15 2 0 56.48 57.73 5.30 o 16 2 0 565.29 576.76 23.65 o 17 2 0 152.73 172.21 16.84 o 18 2 0 451.89 440.66 30.33 o 19 2 0 1405.22 1486.38 66.08 o 20 2 0 34.25 72.39 25.09 o 1 3 0 5390.74 5120.73 84.59 o 2 3 0 1992.61 1829.22 33.38 o 3 3 0 2724.78 2687.29 46.75 o 4 3 0 6178.35 5777.94 131.60 o 5 3 0 78.79 96.16 4.77 o 6 3 0 2707.92 2597.11 49.57 o 7 3 0 8146.16 8178.47 179.69 o 8 3 0 210.60 213.56 8.17 o 9 3 0 5625.51 5466.52 104.35 o 10 3 0 1369.03 1371.91 24.51 o 11 3 0 1054.20 1050.17 23.77 o 12 3 0 2333.13 2461.36 68.89 o 13 3 0 102.47 108.71 9.44 o 14 3 0 45.96 70.08 12.25 o 15 3 0 3197.92 3339.98 65.21 o 16 3 0 422.75 437.82 24.51 o 17 3 0 1941.31 2077.85 75.09 o 18 3 0 514.96 588.45 32.76 o 19 3 0 208.02 205.97 21.99 o 20 3 0 363.04 332.91 29.85 o 0 4 0 2460.68 2496.36 179.06 o 1 4 0 1418.67 1356.55 36.35 o 2 4 0 4690.90 4650.33 122.18 o 3 4 0 105.18 121.77 5.65 o 4 4 0 260.00 269.28 9.60 o 5 4 0 236.38 180.32 5.99 o 6 4 0 7983.69 8215.39 253.31 o 7 4 0 1578.01 1612.31 38.74 o 8 4 0 6395.12 6177.49 155.67 o 9 4 0 706.49 659.59 15.12 o 10 4 0 3252.17 3221.46 70.70 o 11 4 0 4543.30 4661.53 82.74 o 12 4 0 351.29 354.46 12.35 o 13 4 0 1018.37 1076.53 25.81 o 14 4 0 1363.24 1324.35 38.81 o 15 4 0 1.07 -6.60 15.96 o 16 4 0 464.00 471.33 27.64 o 17 4 0 10.55 18.71 14.98 o 18 4 0 6.13 47.23 21.19 o 19 4 0 112.23 98.07 30.81 o 20 4 0 66.58 64.86 22.66 o 1 5 0 1992.32 1964.66 62.33 o 2 5 0 1247.35 1161.43 22.51 o 3 5 0 3922.19 3779.59 77.47 o 4 5 0 3892.52 3837.41 70.35 o 5 5 0 183.05 161.90 6.61 o 6 5 0 6329.10 6457.64 229.79 o 7 5 0 29.36 32.83 4.37 o 8 5 0 233.50 234.89 7.97 o 9 5 0 821.33 865.70 25.80 o 10 5 0 589.68 582.31 22.87 o 11 5 0 296.28 309.55 10.29 o 12 5 0 650.81 642.35 16.05 o 13 5 0 324.23 300.55 11.62 o 14 5 0 484.69 479.94 27.00 o 15 5 0 83.98 191.44 53.03 o 16 5 0 0.09 33.22 31.72 o 17 5 0 1.79 25.82 34.36 o 18 5 0 74.35 51.68 20.15 o 19 5 0 20.15 22.37 47.71 o 20 5 0 28.52 39.47 17.28 o 0 6 0 1280.56 1386.01 107.39 o 1 6 0 994.63 1025.18 30.91 o 2 6 0 5569.91 5886.42 110.22 o 3 6 0 30.02 25.47 2.65 o 4 6 0 73.55 60.70 5.24 o 5 6 0 6854.24 6775.80 248.66 o 6 6 0 3523.83 3394.33 122.65 o 7 6 0 1260.06 1141.74 43.62 o 8 6 0 14204.19 14198.14 503.28 o 9 6 0 2261.21 2221.87 69.59 o 10 6 0 9048.58 9188.32 212.03 o 11 6 0 5967.80 5815.07 106.00 o 12 6 0 3.20 -0.57 7.15 o 13 6 0 4318.13 4313.80 81.82 o 14 6 0 908.02 926.92 33.37 o 15 6 0 773.77 767.21 24.50 o 16 6 0 553.83 562.96 37.38 o 17 6 0 0.36 38.43 19.50 o 18 6 0 129.47 156.75 36.58 o 19 6 0 15.77 50.92 19.67 o 1 7 0 3403.73 3439.68 102.87 o 2 7 0 1162.02 994.81 30.88 o 3 7 0 5.23 10.65 2.61 o 4 7 0 1775.79 1699.42 32.09 o 5 7 0 2328.77 2463.51 67.68 o 6 7 0 310.88 329.24 11.23 o 7 7 0 1723.27 1673.04 46.17 o 8 7 0 156.82 165.24 17.78 o 9 7 0 1308.74 1243.36 27.90 o 10 7 0 936.44 914.58 34.61 o 11 7 0 1393.92 1363.52 33.41 o 12 7 0 1082.72 1002.62 25.67 o 13 7 0 81.47 74.51 7.11 o 14 7 0 994.42 966.30 32.59 o 15 7 0 234.02 262.46 16.73 o 16 7 0 534.65 507.90 29.60 o 17 7 0 766.57 709.81 38.35 o 18 7 0 58.19 23.64 18.29 o 19 7 0 470.26 457.30 34.22 o 0 8 0 1778.52 1908.81 130.94 o 1 8 0 1338.70 1621.54 75.16 o 2 8 0 198.06 224.22 10.63 o 3 8 0 4.73 36.48 8.25 o 4 8 0 133.65 139.20 8.06 o 5 8 0 1969.27 2009.54 38.07 o 6 8 0 2609.62 2688.94 55.44 o 7 8 0 10.16 17.33 7.24 o 8 8 0 831.40 793.52 21.65 o 9 8 0 29.35 31.23 9.23 o 10 8 0 28.75 16.38 6.62 o 11 8 0 4163.82 3964.05 89.35 o 12 8 0 4.93 8.70 7.77 o 13 8 0 1028.62 1014.11 33.08 o 14 8 0 539.69 485.61 30.01 o 15 8 0 0.70 4.04 20.53 o 16 8 0 37.35 60.42 24.19 o 17 8 0 42.16 89.12 29.46 o 18 8 0 1.07 44.88 24.62 o 1 9 0 1565.51 1524.48 89.73 o 2 9 0 5972.57 5569.90 184.20 o 3 9 0 21.19 25.84 6.08 o 4 9 0 2548.39 2558.55 87.74 o 5 9 0 3513.93 3536.52 117.64 o 6 9 0 114.35 122.20 6.75 o 7 9 0 3838.74 3799.24 86.65 o 8 9 0 1264.83 1235.66 35.09 o 9 9 0 1221.98 1163.20 48.16 o 10 9 0 378.74 332.92 14.21 o 11 9 0 741.52 657.71 22.42 o 12 9 0 962.50 980.41 31.47 o 13 9 0 2.75 -12.56 14.08 o 14 9 0 1815.42 1777.64 51.16 o 15 9 0 726.09 681.38 36.91 o 16 9 0 353.08 325.35 26.72 o 17 9 0 1323.88 1239.11 64.39 o 18 9 0 13.25 54.23 24.88 o 0 10 0 4774.29 4931.41 517.68 o 1 10 0 302.19 326.95 51.67 o 2 10 0 3785.83 3846.56 194.12 o 3 10 0 642.27 594.34 40.51 o 4 10 0 63.60 80.23 9.44 o 5 10 0 2036.57 2016.28 90.23 o 6 10 0 3497.25 3297.56 75.80 o 7 10 0 892.96 855.72 27.24 o 8 10 0 303.96 303.15 14.67 o 9 10 0 1694.91 1590.09 53.15 o 10 10 0 2.48 -1.39 8.48 o 11 10 0 31.51 31.20 18.11 o 12 10 0 5.39 27.41 19.53 o 13 10 0 86.84 111.10 16.41 o 14 10 0 277.60 224.77 21.28 o 15 10 0 21.54 11.91 20.58 o 16 10 0 322.33 280.44 38.90 o 17 10 0 7.25 95.62 43.37 o 1 11 0 53.17 68.63 16.13 o 2 11 0 776.48 810.87 51.46 o 3 11 0 1344.90 1255.27 84.57 o 4 11 0 1834.37 1763.67 63.95 o 5 11 0 289.25 247.64 33.55 o 6 11 0 39.36 57.15 23.08 o 7 11 0 183.05 158.69 24.75 o 8 11 0 25.41 22.28 10.54 o 9 11 0 300.87 285.72 21.78 o 10 11 0 366.01 311.17 21.63 o 11 11 0 149.29 150.24 20.06 o 12 11 0 866.60 775.44 31.12 o 13 11 0 385.36 315.42 29.82 o 14 11 0 784.35 711.48 39.92 o 15 11 0 8.90 -9.33 38.01 o 16 11 0 325.78 285.67 33.85 o 0 12 0 6290.58 7158.55 262.81 o 1 12 0 888.21 996.97 40.48 o 2 12 0 1168.30 1288.99 120.30 o 3 12 0 4088.07 4417.29 222.27 o 4 12 0 0.92 9.15 7.34 o 5 12 0 1780.01 1604.63 69.85 o 6 12 0 19.91 56.25 28.61 o 7 12 0 1192.91 1132.29 117.04 o 8 12 0 1523.72 1428.88 52.06 o 9 12 0 85.75 43.32 17.30 o 10 12 0 240.13 272.31 85.60 o 11 12 0 446.97 425.08 22.58 o 12 12 0 124.58 124.76 19.68 o 13 12 0 509.21 434.85 28.45 o 14 12 0 61.48 53.16 19.88 o 15 12 0 557.67 538.46 43.54 o 1 13 0 851.55 1023.52 37.34 o 2 13 0 23.73 46.36 13.16 o 3 13 0 863.83 943.01 77.58 o 4 13 0 1909.91 1951.61 132.93 o 5 13 0 1226.65 1073.38 60.47 o 6 13 0 2046.40 1907.95 141.21 o 7 13 0 200.55 179.04 31.82 o 8 13 0 418.41 421.32 37.22 o 9 13 0 1199.78 1142.67 102.82 o 10 13 0 106.17 116.84 38.05 o 11 13 0 37.82 52.74 13.89 o 12 13 0 419.07 371.33 32.54 o 13 13 0 240.04 185.37 24.69 o 14 13 0 35.39 -3.84 18.04 o 0 14 0 452.70 521.18 38.88 o 1 14 0 51.85 46.71 12.65 o 2 14 0 207.18 237.01 53.56 o 3 14 0 752.14 829.47 35.06 o 4 14 0 5.25 31.75 22.88 o 5 14 0 14.68 9.79 16.31 o 6 14 0 24.02 15.27 26.09 o 7 14 0 8.91 39.77 19.20 o 8 14 0 45.18 67.20 21.55 o 9 14 0 35.87 46.34 24.24 o 10 14 0 9.83 42.52 19.49 o 11 14 0 24.82 85.83 43.09 o 12 14 0 3.36 9.10 24.06 o 1 15 0 1138.80 1341.65 53.18 o 2 15 0 199.14 212.49 20.37 o 3 15 0 1217.74 1396.84 53.63 o 4 15 0 1312.74 1455.16 58.44 o 5 15 0 303.00 303.91 22.18 o 6 15 0 1707.04 1878.13 106.11 o 7 15 0 276.23 301.83 77.17 o 8 15 0 293.42 266.64 33.48 o 9 15 0 380.23 281.18 34.97 o 10 15 0 601.76 553.37 75.54 o 11 15 0 27.68 25.79 29.56 o 0 16 0 273.08 279.04 30.35 o 1 16 0 1.88 14.63 15.61 o 2 16 0 85.44 141.55 25.60 o 3 16 0 292.10 265.42 23.41 o 4 16 0 47.75 34.94 26.43 o 5 16 0 332.79 329.04 30.65 o 6 16 0 89.68 189.09 47.99 o 7 16 0 13.14 18.33 15.27 o 8 16 0 393.76 407.96 45.08 o 1 17 0 59.60 65.74 19.80 o 2 17 0 13.98 32.47 25.85 o 3 17 0 580.03 650.00 67.73 o 4 17 0 83.09 111.89 35.39 o 5 17 0 138.33 138.97 19.34 o -20 1 1 411.83 514.64 38.49 o -19 1 1 0.77 16.66 19.89 o -18 1 1 2575.87 2723.67 128.51 o -17 1 1 1594.69 1763.56 62.32 o -16 1 1 460.13 486.42 24.07 o -15 1 1 6438.20 7013.44 128.34 o -14 1 1 3.16 17.58 5.24 o -13 1 1 2326.51 2414.68 57.20 o -12 1 1 4656.22 4897.32 83.81 o -11 1 1 82.42 69.38 4.13 o -10 1 1 1788.99 1771.77 33.70 o -9 1 1 3891.25 4210.04 72.66 o -8 1 1 560.38 627.76 13.59 o -7 1 1 40.67 55.13 3.06 o -6 1 1 656.08 721.80 13.69 o -5 1 1 2445.41 2520.30 31.11 o -4 1 1 230.21 311.68 4.86 o -3 1 1 315.38 333.96 4.67 o -2 1 1 8506.32 7502.50 119.89 o -1 1 1 3393.08 2272.49 258.50 o 0 1 1 3512.44 1544.08 214.89 o 1 1 1 10458.86 7614.43 525.54 o 2 1 1 2986.33 2902.39 34.58 o 3 1 1 13925.78 13422.86 163.04 o 4 1 1 33097.07 32313.63 384.39 o 5 1 1 90.46 77.40 6.31 o 6 1 1 26524.77 26587.20 318.90 o 7 1 1 8137.80 8195.38 103.34 o 8 1 1 2103.29 2200.03 30.22 o 9 1 1 6549.79 6873.48 89.60 o 10 1 1 13.86 13.74 4.49 o 11 1 1 1191.91 1244.82 22.57 o 12 1 1 16.17 17.00 8.47 o 13 1 1 113.72 119.17 15.02 o 14 1 1 231.71 220.66 51.46 o 15 1 1 135.83 119.63 16.88 o 16 1 1 373.04 374.68 41.04 o 17 1 1 209.42 227.18 73.72 o 18 1 1 128.97 114.38 19.39 o 19 1 1 345.12 324.75 54.79 o 20 1 1 228.43 229.54 28.17 o -20 2 1 0.60 22.28 17.74 o -19 2 1 909.94 950.15 51.43 o -18 2 1 120.29 130.49 37.67 o -17 2 1 497.96 509.54 75.86 o -16 2 1 2177.18 2272.79 99.63 o -15 2 1 150.26 153.13 10.99 o -14 2 1 336.50 312.10 11.81 o -13 2 1 987.83 1040.48 22.06 o -12 2 1 522.26 518.59 12.14 o -11 2 1 3559.58 3831.96 58.49 o -10 2 1 389.27 399.87 10.21 o -9 2 1 3908.79 4062.96 85.34 o -8 2 1 7192.10 7484.40 155.90 o -7 2 1 91.98 102.99 4.55 o -6 2 1 4158.96 4034.66 61.27 o -5 2 1 1927.41 1815.56 23.29 o -4 2 1 110.15 83.93 2.89 o -3 2 1 1695.41 1546.28 20.63 o -2 2 1 882.10 896.28 13.36 o -1 2 1 6359.97 5755.09 155.91 o 0 2 1 27410.45 24660.42 564.04 o 1 2 1 149.48 146.28 4.13 o 2 2 1 3338.63 3169.92 54.61 o 3 2 1 114.06 103.82 3.63 o 4 2 1 85.18 115.25 4.14 o 5 2 1 5446.97 5131.83 65.53 o 6 2 1 769.47 760.01 12.11 o 7 2 1 22217.40 23794.55 284.17 o 8 2 1 2653.02 2628.13 36.62 o 9 2 1 1113.09 1122.41 22.42 o 10 2 1 4335.58 4300.55 81.99 o 11 2 1 169.26 168.41 7.02 o 12 2 1 145.27 135.24 8.37 o 13 2 1 4199.35 4402.19 76.44 o 14 2 1 252.45 221.32 12.98 o 15 2 1 1301.91 1358.52 38.83 o 16 2 1 1899.50 1884.09 53.31 o 17 2 1 104.04 112.77 70.94 o 18 2 1 423.83 433.32 29.14 o 19 2 1 236.87 206.71 31.70 o 20 2 1 2.74 -7.70 20.04 o -20 3 1 1.58 8.62 42.60 o -19 3 1 59.66 54.20 20.49 o -18 3 1 60.55 69.71 19.95 o -17 3 1 319.35 312.72 26.24 o -16 3 1 1095.04 1087.27 27.82 o -15 3 1 170.61 208.40 20.54 o -14 3 1 1117.25 1214.49 34.43 o -13 3 1 1165.74 1245.77 36.38 o -12 3 1 230.87 241.01 13.10 o -11 3 1 0.16 17.43 5.91 o -10 3 1 196.79 210.60 7.43 o -9 3 1 6048.16 6809.51 184.04 o -8 3 1 303.29 283.17 6.32 o -7 3 1 4733.79 4720.26 61.31 o -6 3 1 193.19 245.51 5.57 o -5 3 1 1641.67 1582.56 25.49 o -4 3 1 5082.48 4968.16 67.66 o -3 3 1 514.89 515.86 8.25 o -2 3 1 3642.71 3541.31 70.90 o -1 3 1 510.31 496.40 17.95 o 0 3 1 0.37 20.81 10.51 o 1 3 1 5248.36 4978.77 84.22 o 2 3 1 1438.19 1405.05 33.60 o 3 3 1 4610.39 4606.49 93.60 o 4 3 1 10020.90 9997.94 231.84 o 5 3 1 1496.68 1566.07 32.56 o 6 3 1 601.84 610.52 12.81 o 7 3 1 1398.42 1408.02 22.01 o 8 3 1 20.53 28.96 5.33 o 9 3 1 4.19 5.68 3.90 o 10 3 1 18.43 24.99 4.84 o 11 3 1 294.64 327.58 10.02 o 12 3 1 549.72 542.53 16.03 o 13 3 1 742.46 713.04 19.62 o 14 3 1 2401.84 2575.07 71.74 o 15 3 1 986.63 992.28 27.49 o 16 3 1 0.88 12.23 19.52 o 17 3 1 573.93 646.83 32.66 o 18 3 1 105.03 154.63 22.28 o 19 3 1 7.50 26.52 27.08 o 20 3 1 22.78 15.32 17.97 o -20 4 1 49.88 63.47 58.02 o -19 4 1 592.51 605.88 58.12 o -18 4 1 382.04 333.86 28.85 o -17 4 1 459.94 451.07 31.33 o -16 4 1 146.76 146.44 11.06 o -15 4 1 217.39 221.47 14.82 o -14 4 1 1557.56 1614.65 50.64 o -13 4 1 248.51 251.55 14.05 o -12 4 1 1097.64 1137.26 25.73 o -11 4 1 2410.00 2538.83 50.87 o -10 4 1 11.74 13.72 3.36 o -9 4 1 1795.47 1777.45 36.92 o -8 4 1 328.05 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