#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:46:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181289 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/67/2236725.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_2236725_Fobs loop_ _publ_author_name 'Kunnath, Roji J.' 'Prathapachandra Kurup, M. R.' 'Ng, Seik Weng' _publ_section_title ; {2-[(2-Carbamoylhydrazin-1-ylidene)methyl-\k^2^N^1^,O]-5-methoxyphenolato-\kO^1^}chloridocopper(II) ; _journal_coeditor_code XU5610 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1194 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.501 _cell_angle_gamma 90.000 _cell_length_a 11.8413 _cell_length_b 14.2791 _cell_length_c 13.5751 _exptl_crystal_F_000 1240.00 _reflns_d_resolution_high 0.7480 _cod_data_source_file xu5610Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 425.98 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 1032.52 1234.23 31.96 o 4 0 0 673.86 969.93 47.30 o 6 0 0 2300.57 2866.77 92.10 o 8 0 0 4177.58 3844.71 121.00 o 10 0 0 930.62 1018.97 61.39 o 12 0 0 7558.08 7524.28 381.88 o 14 0 0 236.82 261.16 64.06 o 1 1 0 24735.73 22803.36 1006.44 o 2 1 0 47732.23 49244.07 809.10 o 3 1 0 3947.04 3854.02 66.67 o 4 1 0 14748.97 15349.67 255.28 o 5 1 0 42784.16 44747.30 736.49 o 6 1 0 14786.00 14596.53 280.63 o 7 1 0 16090.84 15997.49 317.34 o 8 1 0 1043.73 1011.00 31.91 o 9 1 0 2982.02 3044.81 88.11 o 10 1 0 435.42 485.12 31.32 o 11 1 0 2.70 -29.56 29.56 o 12 1 0 36.86 12.50 43.12 o 13 1 0 187.83 118.30 82.54 o 14 1 0 141.71 78.84 40.07 o 15 1 0 685.99 843.94 68.80 o 0 2 0 579.47 591.20 25.87 o 1 2 0 44814.98 47695.31 765.38 o 2 2 0 2401.43 2143.13 38.21 o 3 2 0 10490.06 10687.44 178.74 o 4 2 0 4866.03 5238.50 90.77 o 5 2 0 221.36 252.57 14.51 o 6 2 0 2288.02 2687.45 53.59 o 7 2 0 17.20 -11.67 22.95 o 8 2 0 494.40 459.08 21.41 o 9 2 0 10556.27 10640.54 429.58 o 10 2 0 362.27 376.76 29.23 o 11 2 0 7260.10 7498.98 266.55 o 12 2 0 975.01 977.44 64.39 o 13 2 0 1193.00 1136.86 72.28 o 14 2 0 26.25 -19.59 35.68 o 15 2 0 322.40 314.71 50.52 o 1 3 0 106.90 139.34 14.92 o 2 3 0 3918.96 4475.53 72.17 o 3 3 0 188.24 421.12 11.91 o 4 3 0 37623.06 39423.81 649.62 o 5 3 0 448.15 366.68 13.31 o 6 3 0 15698.35 15392.27 259.49 o 7 3 0 5318.61 5349.14 113.71 o 8 3 0 1867.94 1886.57 82.15 o 9 3 0 1114.54 1039.53 53.34 o 10 3 0 1769.91 1799.79 62.24 o 11 3 0 324.33 298.26 46.81 o 12 3 0 381.11 338.40 56.67 o 13 3 0 933.98 1017.53 98.55 o 14 3 0 86.53 52.47 65.29 o 15 3 0 157.88 136.09 44.40 o 0 4 0 5856.75 5776.55 133.04 o 1 4 0 5075.98 5396.69 112.16 o 2 4 0 1809.90 1499.46 30.66 o 3 4 0 206.86 215.76 9.24 o 4 4 0 1335.31 1364.63 26.74 o 5 4 0 3349.07 3984.56 72.28 o 6 4 0 1501.58 1643.87 41.94 o 7 4 0 208.40 219.00 15.76 o 8 4 0 2561.87 2460.17 84.64 o 9 4 0 249.38 288.10 27.07 o 10 4 0 2839.53 2980.69 122.33 o 11 4 0 1726.31 1704.94 110.87 o 12 4 0 1086.13 1003.27 67.06 o 13 4 0 45.93 29.51 37.43 o 14 4 0 23.81 24.64 38.33 o 15 4 0 3.34 -23.10 41.88 o 1 5 0 1.05 -6.87 6.87 o 2 5 0 849.17 833.67 18.69 o 3 5 0 455.81 498.47 20.13 o 4 5 0 1.17 -6.50 6.50 o 5 5 0 3612.46 3727.55 68.92 o 6 5 0 0.12 -10.15 10.15 o 7 5 0 1203.43 1255.65 36.28 o 8 5 0 4.29 3.20 18.09 o 9 5 0 120.18 147.86 22.37 o 10 5 0 1.08 -15.80 29.46 o 11 5 0 38.18 54.72 32.96 o 12 5 0 87.05 70.22 34.84 o 13 5 0 156.26 130.36 39.96 o 14 5 0 90.30 147.46 40.91 o 0 6 0 16.37 56.67 15.68 o 1 6 0 63.61 48.64 7.77 o 2 6 0 93.11 145.12 10.06 o 3 6 0 25.77 6.86 7.26 o 4 6 0 14.26 -7.42 7.42 o 5 6 0 75.95 82.38 10.97 o 6 6 0 16.30 0.17 12.15 o 7 6 0 46.19 69.35 16.08 o 8 6 0 0.51 -14.92 15.03 o 9 6 0 3.26 14.85 18.48 o 10 6 0 5.07 61.73 50.51 o 11 6 0 0.88 19.45 32.96 o 12 6 0 26.80 63.24 36.46 o 13 6 0 18.49 -17.91 35.43 o 14 6 0 7.13 32.03 40.07 o 1 7 0 683.32 860.43 24.97 o 2 7 0 667.66 764.62 22.37 o 3 7 0 121.07 130.76 10.19 o 4 7 0 1071.07 1078.12 33.16 o 5 7 0 213.89 219.05 14.50 o 6 7 0 364.46 433.78 30.30 o 7 7 0 39.18 36.41 14.61 o 8 7 0 30.77 25.78 17.28 o 9 7 0 84.79 81.20 23.68 o 10 7 0 12.52 -24.10 24.10 o 11 7 0 43.54 2.56 27.33 o 12 7 0 0.35 -26.95 26.95 o 13 7 0 22.28 13.53 29.37 o 14 7 0 88.57 193.74 35.38 o 0 8 0 3359.48 3840.01 180.25 o 1 8 0 2950.00 2846.71 52.68 o 2 8 0 1978.42 2098.40 56.43 o 3 8 0 817.83 870.81 26.53 o 4 8 0 1288.81 1179.39 35.83 o 5 8 0 14.94 11.82 12.63 o 6 8 0 289.82 272.83 38.58 o 7 8 0 111.03 92.98 15.76 o 8 8 0 868.44 844.78 38.91 o 9 8 0 168.23 199.61 30.79 o 10 8 0 2.50 -22.13 27.30 o 11 8 0 847.89 926.12 53.37 o 12 8 0 10.80 32.43 28.90 o 13 8 0 75.18 78.51 30.74 o 14 8 0 68.73 67.86 32.52 o 1 9 0 742.42 638.27 27.06 o 2 9 0 533.26 589.61 27.70 o 3 9 0 3690.12 3489.65 83.56 o 4 9 0 298.47 264.67 20.34 o 5 9 0 4685.27 4879.66 125.95 o 6 9 0 1219.83 1133.33 42.39 o 7 9 0 1786.88 1638.08 55.06 o 8 9 0 17.90 6.81 22.67 o 9 9 0 929.61 788.30 44.99 o 10 9 0 161.46 185.61 31.23 o 11 9 0 4.26 -23.30 29.93 o 12 9 0 4.82 -28.45 28.45 o 13 9 0 636.77 652.71 53.47 o 0 10 0 2384.17 2333.17 133.04 o 1 10 0 297.82 302.80 21.53 o 2 10 0 9087.95 9107.01 268.13 o 3 10 0 11211.59 11246.91 244.45 o 4 10 0 4.47 4.31 17.25 o 5 10 0 1699.63 1601.53 53.49 o 6 10 0 672.13 586.76 31.61 o 7 10 0 1385.19 1311.54 54.95 o 8 10 0 2966.26 2938.82 99.55 o 9 10 0 1200.21 1246.02 57.80 o 10 10 0 2360.15 2268.96 87.19 o 11 10 0 2.38 18.44 28.90 o 12 10 0 261.35 303.39 36.83 o 13 10 0 4.52 -23.23 41.56 o 1 11 0 74.17 79.13 20.83 o 2 11 0 5082.83 4975.81 177.45 o 3 11 0 3958.35 4009.12 97.24 o 4 11 0 13309.82 13305.95 319.06 o 5 11 0 329.28 315.72 29.52 o 6 11 0 134.38 155.19 26.05 o 7 11 0 885.48 797.03 44.56 o 8 11 0 2654.12 2618.30 92.93 o 9 11 0 2.61 -27.03 27.03 o 10 11 0 79.35 14.62 28.83 o 11 11 0 143.07 160.90 32.54 o 12 11 0 1764.94 1729.94 77.65 o 0 12 0 459.56 487.81 42.66 o 1 12 0 3178.52 2998.03 97.67 o 2 12 0 1362.35 1285.68 47.63 o 3 12 0 4485.67 4437.39 119.26 o 4 12 0 95.57 65.92 24.63 o 5 12 0 15.00 -6.36 23.21 o 6 12 0 1862.95 1649.87 66.85 o 7 12 0 2595.44 2568.39 91.48 o 8 12 0 1080.45 1019.47 53.09 o 9 12 0 5082.02 4947.37 157.41 o 10 12 0 3.40 -28.90 28.90 o 11 12 0 2005.36 2086.02 126.20 o 12 12 0 262.79 309.03 44.38 o 1 13 0 2683.86 2568.24 88.17 o 2 13 0 1193.52 1148.41 65.31 o 3 13 0 5125.83 4629.67 142.23 o 4 13 0 304.09 282.46 38.12 o 5 13 0 353.93 323.51 32.65 o 6 13 0 3064.91 2891.30 100.97 o 7 13 0 577.67 650.05 44.05 o 8 13 0 1376.35 1250.61 62.10 o 9 13 0 1347.87 1277.56 64.41 o 10 13 0 515.77 443.07 42.14 o 11 13 0 99.71 115.97 38.37 o 0 14 0 3097.87 3322.51 138.43 o 1 14 0 121.43 77.54 40.37 o 2 14 0 3098.12 3293.65 145.36 o 3 14 0 268.28 212.18 30.80 o 4 14 0 2508.92 2508.93 91.04 o 5 14 0 313.85 268.15 33.64 o 6 14 0 136.28 128.42 30.19 o 7 14 0 34.87 48.97 29.31 o 8 14 0 3945.93 4061.90 136.05 o 9 14 0 23.64 17.46 31.11 o 10 14 0 601.42 596.80 46.77 o 1 15 0 709.53 618.40 53.11 o 2 15 0 1320.95 1291.97 74.91 o 3 15 0 2983.79 2883.92 179.85 o 4 15 0 789.27 773.88 59.29 o 5 15 0 687.45 599.85 44.10 o 6 15 0 103.07 74.84 31.23 o 7 15 0 634.36 563.80 44.94 o 8 15 0 196.39 220.88 35.91 o 9 15 0 209.84 190.25 35.78 o 0 16 0 53.99 29.56 54.20 o 1 16 0 1141.19 1073.28 71.43 o 2 16 0 118.92 82.37 39.96 o 3 16 0 1119.79 1242.00 77.51 o 4 16 0 137.01 84.15 38.24 o 5 16 0 18.50 -4.92 28.76 o 6 16 0 93.66 31.11 31.23 o 7 16 0 287.66 348.25 60.60 o 8 16 0 26.21 6.78 60.25 o 1 17 0 0.91 -35.68 35.68 o 2 17 0 432.91 549.29 56.60 o 3 17 0 1.00 4.76 38.21 o 4 17 0 321.27 292.02 75.14 o 5 17 0 20.78 40.49 32.09 o 6 17 0 39.80 26.88 32.22 o 7 17 0 88.76 78.52 35.01 o 0 18 0 53.79 199.56 68.98 o 1 18 0 20.94 -38.33 38.33 o 2 18 0 6.84 -4.19 40.91 o 3 18 0 25.28 49.27 41.81 o 4 18 0 1.66 32.03 40.07 o 5 18 0 1.76 -28.71 39.96 o 1 19 0 15.59 50.40 119.49 o -15 0 1 12.72 19.71 54.20 o -13 0 1 0.80 -46.81 46.81 o -11 0 1 102.98 93.62 46.81 o -9 0 1 37.53 11.09 22.65 o -7 0 1 63.06 35.93 13.96 o -5 0 1 286.00 317.07 17.46 o -3 0 1 49.14 37.22 9.41 o 1 0 1 211.62 63.02 13.16 o 3 0 1 34.98 -8.18 8.18 o 5 0 1 5.70 -8.33 10.64 o 7 0 1 10.24 5.25 19.98 o 9 0 1 26.78 -22.01 25.96 o 11 0 1 15.92 36.96 46.81 o 13 0 1 3.64 2.46 49.27 o 15 0 1 1.54 39.42 59.13 o -15 1 1 20.52 71.23 39.17 o -14 1 1 0.88 -6.55 35.68 o -13 1 1 4.43 -52.97 52.97 o -12 1 1 283.83 221.65 39.17 o -11 1 1 144.42 143.11 45.58 o -10 1 1 6.41 -15.08 19.91 o -9 1 1 99.59 64.66 19.55 o -8 1 1 205.54 226.24 16.27 o -7 1 1 699.28 696.68 20.58 o -6 1 1 674.81 789.08 20.85 o -5 1 1 2776.96 2665.14 63.12 o -4 1 1 328.63 332.23 21.72 o -3 1 1 161.72 79.62 6.77 o -2 1 1 295.13 294.62 9.92 o 0 1 1 178.72 54.81 9.96 o 1 1 1 854.08 786.44 22.67 o 2 1 1 3624.56 3458.59 61.46 o 3 1 1 24.21 15.85 5.12 o 4 1 1 1358.11 1446.41 28.90 o 5 1 1 1632.12 1532.14 31.80 o 6 1 1 881.16 924.96 22.91 o 7 1 1 681.61 644.74 28.77 o 8 1 1 18.12 26.14 16.60 o 9 1 1 31.60 17.63 18.94 o 10 1 1 12.33 10.59 20.10 o 11 1 1 119.75 137.97 34.84 o 12 1 1 9.27 35.72 43.12 o 13 1 1 42.20 63.77 37.43 o 14 1 1 26.28 28.13 38.19 o 15 1 1 37.79 31.60 39.96 o -15 2 1 12.76 -39.42 39.42 o -14 2 1 17.16 -19.71 36.58 o -13 2 1 467.32 508.12 52.26 o -12 2 1 412.24 367.23 44.40 o -11 2 1 1834.24 1910.69 156.45 o -10 2 1 193.23 231.71 24.88 o -9 2 1 1913.73 1950.24 67.57 o -8 2 1 55.06 15.35 12.35 o -7 2 1 1524.62 1564.15 40.65 o -6 2 1 1463.99 1686.20 37.94 o -5 2 1 2623.35 2519.35 63.11 o -4 2 1 1821.90 2085.23 61.93 o -3 2 1 875.68 788.69 19.57 o -2 2 1 263.70 177.25 7.35 o -1 2 1 7824.15 7851.20 121.67 o 0 2 1 405.21 326.85 14.18 o 1 2 1 7492.66 8174.44 120.61 o 2 2 1 47.83 16.44 4.69 o 3 2 1 2418.87 2181.79 39.86 o 4 2 1 1754.66 1891.68 36.36 o 5 2 1 1631.03 1674.79 35.39 o 6 2 1 201.69 162.88 13.48 o 7 2 1 1061.25 1094.43 39.79 o 8 2 1 43.48 38.85 17.34 o 9 2 1 1509.45 1560.91 61.56 o 10 2 1 303.28 234.09 27.11 o 11 2 1 2522.74 2455.16 108.87 o 12 2 1 76.21 50.51 36.58 o 13 2 1 191.93 181.19 73.91 o 14 2 1 21.74 -2.29 45.58 o 15 2 1 257.18 292.30 54.20 o -15 3 1 121.79 103.28 42.44 o -14 3 1 35.83 10.77 37.43 o -13 3 1 362.79 345.76 46.14 o -12 3 1 129.64 59.95 86.23 o -11 3 1 204.26 126.88 36.58 o -10 3 1 7.55 -22.02 22.02 o -9 3 1 2066.34 2119.88 67.14 o -8 3 1 1261.91 1250.56 36.27 o -7 3 1 5945.09 6220.21 144.27 o -6 3 1 6700.01 5873.20 119.93 o -5 3 1 129.51 147.46 9.98 o -4 3 1 38356.43 39618.70 691.60 o -3 3 1 880.45 985.01 26.34 o -2 3 1 4140.93 4087.52 68.68 o -1 3 1 159.41 228.57 7.85 o 0 3 1 5875.81 5909.10 90.54 o 1 3 1 280.22 285.90 7.77 o 2 3 1 141.28 257.72 8.21 o 3 3 1 12.78 23.54 6.18 o 4 3 1 9307.79 9128.96 154.83 o 5 3 1 3766.32 3867.06 97.06 o 6 3 1 12216.93 11689.61 233.78 o 7 3 1 833.78 853.83 63.30 o 8 3 1 1363.61 1260.78 46.25 o 9 3 1 394.23 330.46 26.53 o 10 3 1 4087.15 4220.39 119.01 o 11 3 1 211.45 94.28 35.68 o 12 3 1 2240.91 2230.19 105.39 o 13 3 1 622.81 655.35 57.49 o 14 3 1 101.95 120.50 39.17 o 15 3 1 141.15 105.94 43.55 o -15 4 1 2.59 -37.43 37.43 o -14 4 1 289.70 314.58 89.93 o -13 4 1 10.57 -50.60 65.29 o -12 4 1 3120.34 3235.97 136.75 o -11 4 1 4580.46 4474.05 171.59 o -10 4 1 6119.66 5834.14 211.66 o -9 4 1 1197.66 1204.79 49.07 o -8 4 1 1325.11 1327.03 38.15 o -7 4 1 3165.56 3294.26 74.61 o -6 4 1 6.68 20.22 9.10 o -5 4 1 1791.80 2549.48 56.74 o -4 4 1 5032.58 4516.68 78.87 o -3 4 1 30.32 10.98 6.63 o -2 4 1 8437.38 8157.06 152.55 o -1 4 1 1359.74 1261.38 27.32 o 0 4 1 11221.33 11364.10 173.47 o 1 4 1 23068.07 24460.68 396.46 o 2 4 1 1044.00 965.74 19.11 o 3 4 1 15.73 11.07 6.34 o 4 4 1 267.82 296.94 11.14 o 5 4 1 10122.16 10248.54 174.58 o 6 4 1 6950.44 7263.05 163.23 o 7 4 1 509.39 478.65 39.83 o 8 4 1 8272.96 8438.34 212.16 o 9 4 1 254.63 287.94 26.35 o 10 4 1 6765.83 6702.19 292.31 o 11 4 1 1357.55 1338.57 74.03 o 12 4 1 944.17 924.20 63.57 o 13 4 1 388.70 372.03 62.83 o 14 4 1 16.98 27.87 39.17 o -15 5 1 1039.40 1006.77 75.77 o -14 5 1 253.88 278.46 46.14 o -13 5 1 155.53 122.76 39.96 o -12 5 1 71.07 -0.63 33.94 o -11 5 1 163.96 152.85 36.96 o -10 5 1 11.93 2.46 29.62 o -9 5 1 3315.56 3232.65 93.93 o -8 5 1 885.00 845.93 32.74 o -7 5 1 11198.05 10868.25 220.42 o -6 5 1 10.75 1.74 9.87 o -5 5 1 23385.70 22580.20 433.71 o -4 5 1 1598.29 1952.71 41.29 o -3 5 1 474.29 390.49 13.26 o -2 5 1 2925.76 3150.16 63.37 o -1 5 1 6396.28 7086.84 123.98 o 0 5 1 624.58 695.50 15.09 o 1 5 1 3712.88 3183.51 54.92 o 2 5 1 14999.16 15709.57 232.67 o 3 5 1 5680.38 4993.87 92.86 o 4 5 1 43.34 51.82 8.24 o 5 5 1 24011.21 24704.07 429.05 o 6 5 1 947.80 914.49 30.86 o 7 5 1 7295.45 7392.27 186.90 o 8 5 1 298.17 301.78 25.61 o 9 5 1 589.63 597.03 33.74 o 10 5 1 556.96 521.36 41.01 o 11 5 1 2362.20 2477.16 110.62 o 12 5 1 324.16 244.24 62.83 o 13 5 1 1531.69 1439.53 83.57 o 14 5 1 683.45 744.71 67.75 o -14 6 1 100.57 72.03 40.69 o -13 6 1 2101.50 1944.90 156.45 o -12 6 1 2424.94 2387.91 123.19 o -11 6 1 605.37 665.30 53.11 o -10 6 1 6312.66 5903.77 215.15 o -9 6 1 3699.42 3772.74 104.45 o -8 6 1 379.98 341.35 21.77 o -7 6 1 1344.64 1322.10 37.46 o -6 6 1 12292.02 12407.31 245.24 o -5 6 1 1298.98 1188.08 27.81 o -4 6 1 1559.08 1514.46 41.07 o -3 6 1 10642.66 10122.28 232.67 o -2 6 1 9139.29 9544.88 179.70 o -1 6 1 17689.61 18244.38 342.53 o 0 6 1 25110.39 25719.33 443.71 o 1 6 1 1352.76 1212.46 25.37 o 2 6 1 16882.37 17690.54 288.83 o 3 6 1 35.97 4.10 8.13 o 4 6 1 612.86 457.98 19.99 o 5 6 1 1270.17 1173.11 30.45 o 6 6 1 3125.52 2972.83 68.22 o 7 6 1 7303.20 7177.98 218.18 o 8 6 1 268.21 267.95 21.93 o 9 6 1 2824.42 3014.14 79.77 o 10 6 1 689.44 705.95 52.18 o 11 6 1 1942.13 1581.63 82.74 o 12 6 1 2232.66 2084.21 101.81 o 13 6 1 368.59 346.04 47.88 o 14 6 1 40.53 56.41 32.09 o -14 7 1 542.83 618.60 47.62 o -13 7 1 554.55 547.76 44.05 o -12 7 1 15.97 -27.95 27.95 o -11 7 1 0.68 -24.47 24.47 o -10 7 1 578.00 569.30 39.34 o -9 7 1 24.93 51.16 44.58 o -8 7 1 5861.61 6020.80 154.52 o -7 7 1 11.77 -11.08 12.00 o -6 7 1 15323.73 15003.53 274.63 o -5 7 1 4350.08 4493.61 103.53 o -4 7 1 8765.44 8682.46 157.45 o -3 7 1 141.28 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