#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/27/2212739.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_2212739_Fobs loop_ _publ_author_name 'Wei, Hua' 'Li, Ya-Hong' 'Zhang, Yong' _publ_section_title ; Di-\m-chloro-bis[trichloro(4-chloroaniline)zirconium(IV)] ; _journal_coeditor_code XU2203 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m798 _journal_page_last m799 _journal_volume 63 _journal_year 2007 _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 99.372 _cell_angle_gamma 90.000 _cell_length_a 7.8434 _cell_length_b 9.4373 _cell_length_c 15.9891 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.8304 _[local]_cod_data_source_file xu2203Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _060419b' _shelx_refln_list_code 4 _shelx_f_calc_maximum 219.18 _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 2 0 0 420.63 480.37 18.96 o 3 0 0 19407.08 20546.72 141.83 o 4 0 0 5183.82 5587.79 77.46 o 5 0 0 719.95 874.02 30.80 o 6 0 0 92.29 86.47 12.28 o 7 0 0 4202.71 4245.14 79.19 o 8 0 0 1527.22 1390.77 179.34 o 9 0 0 1202.55 1017.54 57.50 o 1 1 0 10274.70 10620.62 120.61 o 2 1 0 5105.67 5206.93 33.82 o 3 1 0 27459.41 29289.71 181.28 o 4 1 0 580.97 685.30 17.95 o 5 1 0 2382.92 2561.32 45.85 o 6 1 0 6700.57 7208.59 71.48 o 7 1 0 37.61 26.08 6.28 o 8 1 0 813.72 741.14 34.65 o 9 1 0 983.00 821.81 37.78 o 0 2 0 11294.13 10639.51 86.96 o 1 2 0 3265.73 3316.25 28.19 o 2 2 0 109.71 106.85 7.09 o 3 2 0 416.45 382.46 10.96 o 4 2 0 22.09 24.07 4.47 o 5 2 0 5.80 5.05 4.33 o 6 2 0 890.06 892.05 43.52 o 7 2 0 2615.31 2616.68 56.73 o 8 2 0 389.51 305.44 26.56 o 9 2 0 366.58 293.16 24.74 o 1 3 0 102.07 94.78 6.21 o 2 3 0 327.28 268.17 8.48 o 3 3 0 1747.02 1790.36 26.66 o 4 3 0 5486.78 5513.11 73.95 o 5 3 0 17.63 24.03 5.35 o 6 3 0 9.60 12.11 4.46 o 7 3 0 757.21 713.32 46.63 o 8 3 0 34.10 21.97 7.82 o 0 4 0 14931.92 14195.82 231.96 o 1 4 0 3642.15 3270.27 32.48 o 2 4 0 49.94 59.87 4.89 o 3 4 0 728.92 703.24 14.54 o 4 4 0 160.14 189.37 9.45 o 5 4 0 181.17 169.98 10.21 o 6 4 0 3451.04 3550.80 64.83 o 7 4 0 274.16 243.11 21.76 o 8 4 0 592.41 550.66 41.38 o 1 5 0 1565.51 1498.07 23.96 o 2 5 0 2472.46 2331.78 37.64 o 3 5 0 2348.08 2423.23 39.64 o 4 5 0 1416.43 1462.70 25.42 o 5 5 0 4809.27 4977.25 81.20 o 6 5 0 526.01 524.45 16.38 o 7 5 0 1703.46 1515.63 58.03 o 8 5 0 1308.84 1264.40 59.12 o 0 6 0 4205.98 4305.30 89.75 o 1 6 0 112.21 75.82 6.79 o 2 6 0 62.84 51.02 6.09 o 3 6 0 1202.34 1160.89 23.65 o 4 6 0 1501.98 1627.51 26.18 o 5 6 0 1215.59 1264.59 52.22 o 6 6 0 395.65 382.90 38.54 o 7 6 0 2121.85 2037.85 70.97 o 1 7 0 558.95 540.90 17.95 o 2 7 0 2051.67 2064.57 34.57 o 3 7 0 3641.77 3623.86 60.61 o 4 7 0 1419.60 1367.10 56.90 o 5 7 0 2693.88 2738.34 122.12 o 6 7 0 3417.52 3697.04 108.87 o 7 7 0 15.60 4.31 9.24 o 0 8 0 1064.60 1101.31 45.09 o 1 8 0 1004.11 1090.48 35.10 o 2 8 0 411.17 414.49 19.94 o 3 8 0 2030.42 2057.93 54.90 o 4 8 0 0.11 10.55 9.77 o 5 8 0 46.19 23.86 13.50 o 6 8 0 669.79 695.76 47.09 o 1 9 0 4292.95 4541.87 121.21 o 2 9 0 5137.68 5401.93 124.65 o 3 9 0 10.78 7.97 5.37 o 4 9 0 6.28 12.05 10.18 o 5 9 0 985.70 967.13 53.35 o 0 10 0 555.21 497.09 33.54 o 1 10 0 2599.11 2680.46 54.79 o 2 10 0 367.47 327.91 34.23 o 3 10 0 697.27 775.01 53.21 o 4 10 0 2678.19 2856.82 94.90 o 1 11 0 264.01 217.28 21.96 o 2 11 0 1087.16 1120.49 70.46 o -9 1 1 9.19 8.56 7.18 o -8 1 1 140.60 99.87 13.85 o -7 1 1 12.66 8.89 4.62 o -6 1 1 583.35 560.48 20.01 o -5 1 1 3040.69 3242.46 51.86 o -4 1 1 5713.96 6103.15 57.71 o -3 1 1 2309.43 2385.79 26.79 o -2 1 1 20.68 42.57 4.22 o -1 1 1 5153.24 5116.24 46.06 o 1 1 1 902.12 866.75 11.11 o 2 1 1 13762.93 14570.85 84.64 o 3 1 1 30424.15 32240.58 247.54 o 4 1 1 6495.27 6839.10 65.14 o 5 1 1 970.34 968.13 25.87 o 6 1 1 2957.43 3062.17 46.80 o 7 1 1 3383.90 3472.04 63.68 o 8 1 1 43.66 29.16 8.46 o 9 1 1 314.62 241.32 22.19 o -9 2 1 171.15 116.60 15.91 o -8 2 1 1009.37 882.31 37.42 o -7 2 1 5777.20 5866.58 76.83 o -6 2 1 4218.98 4584.23 50.13 o -5 2 1 441.30 480.86 15.74 o -4 2 1 182.68 185.73 10.00 o -3 2 1 19230.76 20250.07 171.04 o -2 2 1 7488.67 7309.19 74.82 o -1 2 1 2450.04 2417.23 27.27 o 0 2 1 11871.76 11206.88 82.58 o 1 2 1 2575.29 2470.83 28.23 o 2 2 1 53.45 72.61 6.94 o 3 2 1 4.09 7.51 3.14 o 4 2 1 4103.72 4332.92 47.76 o 5 2 1 3030.72 3231.09 37.41 o 6 2 1 19525.72 20512.14 169.88 o 7 2 1 1046.44 986.41 33.99 o 8 2 1 755.55 619.17 43.62 o 9 2 1 2721.94 2449.95 133.08 o -9 3 1 229.89 219.18 31.35 o -8 3 1 2402.97 2377.48 57.99 o -7 3 1 5513.83 5789.29 78.26 o -6 3 1 181.82 183.77 11.61 o -5 3 1 6888.21 7398.39 68.90 o -4 3 1 14852.74 15712.90 125.04 o -3 3 1 3126.13 3110.98 30.75 o -2 3 1 3.19 5.82 2.88 o -1 3 1 1074.81 1107.01 14.50 o 0 3 1 9553.44 8877.45 95.55 o 1 3 1 1777.29 1619.81 18.98 o 2 3 1 48.60 45.87 4.97 o 3 3 1 15447.65 15619.04 123.12 o 4 3 1 3188.48 3347.23 42.66 o 5 3 1 450.56 437.11 16.06 o 6 3 1 1657.83 1735.53 39.04 o 7 3 1 2360.01 2410.45 66.42 o 8 3 1 52.39 38.93 13.52 o -8 4 1 289.77 241.36 28.42 o -7 4 1 338.89 285.06 15.98 o -6 4 1 0.51 5.56 4.50 o -5 4 1 4316.83 4491.04 52.41 o -4 4 1 7519.08 7857.89 134.04 o -3 4 1 4015.61 4145.84 55.07 o -2 4 1 8044.89 7872.65 107.11 o -1 4 1 13967.25 13867.94 134.68 o 0 4 1 2325.66 2072.70 26.03 o 1 4 1 9158.78 8779.86 69.17 o 2 4 1 151.28 104.68 7.30 o 3 4 1 1174.66 1210.58 21.37 o 4 4 1 1973.94 1999.02 27.23 o 5 4 1 62.93 57.53 7.05 o 6 4 1 2872.26 2832.12 57.57 o 7 4 1 2234.09 2188.51 44.37 o 8 4 1 901.54 893.83 54.72 o -8 5 1 766.90 699.01 45.82 o -7 5 1 1387.50 1490.72 132.01 o -6 5 1 669.43 637.85 36.28 o -5 5 1 273.10 274.59 22.11 o -4 5 1 3.53 14.73 5.81 o -3 5 1 4421.42 4299.19 75.59 o -2 5 1 7483.82 7593.01 85.04 o -1 5 1 297.86 333.77 12.04 o 0 5 1 2488.43 2378.13 31.67 o 1 5 1 5.34 10.61 4.70 o 2 5 1 2787.41 2677.87 35.04 o 3 5 1 483.05 430.02 14.68 o 4 5 1 216.60 219.25 11.13 o 5 5 1 146.14 128.80 10.66 o 6 5 1 22.65 15.51 5.87 o 7 5 1 16.20 13.80 7.30 o 8 5 1 0.02 1.89 10.95 o -7 6 1 42.72 28.11 13.97 o -6 6 1 2823.42 2880.13 78.57 o -5 6 1 1585.12 1550.78 50.29 o -4 6 1 53.19 39.57 8.07 o -3 6 1 496.60 470.86 12.70 o -2 6 1 2170.84 2199.09 43.68 o -1 6 1 149.29 125.43 9.81 o 0 6 1 3974.92 3974.67 64.19 o 1 6 1 348.57 333.86 13.87 o 2 6 1 37.08 37.24 5.39 o 3 6 1 1685.29 1691.97 30.88 o 4 6 1 86.44 75.62 7.20 o 5 6 1 1955.18 2049.76 42.46 o 6 6 1 118.97 92.96 10.59 o 7 6 1 208.97 150.64 27.49 o -7 7 1 245.10 159.30 38.64 o -6 7 1 34.32 31.39 15.45 o -5 7 1 5360.24 5600.34 174.36 o -4 7 1 2564.78 2678.37 75.55 o -3 7 1 308.34 307.05 13.82 o -2 7 1 343.38 330.53 13.89 o -1 7 1 699.21 684.31 19.76 o 0 7 1 119.15 120.59 9.59 o 1 7 1 203.45 197.23 11.92 o 2 7 1 1079.19 1043.53 23.15 o 3 7 1 644.56 612.80 26.43 o 4 7 1 852.06 856.32 25.10 o 5 7 1 650.96 640.97 51.90 o 6 7 1 379.59 352.97 49.88 o 7 7 1 874.81 820.17 50.90 o -6 8 1 92.78 72.31 17.88 o -5 8 1 981.32 867.14 50.11 o -4 8 1 287.99 245.02 31.12 o -3 8 1 1901.93 1894.04 46.88 o -2 8 1 8255.37 8597.35 98.62 o -1 8 1 252.48 215.77 14.34 o 0 8 1 1328.35 1309.46 35.17 o 1 8 1 16505.61 17560.88 132.37 o 2 8 1 4813.86 4988.77 69.52 o 3 8 1 1.19 9.59 5.68 o 4 8 1 1311.10 1251.63 42.62 o 5 8 1 4644.79 4925.39 112.46 o 6 8 1 1166.16 1131.49 59.93 o -5 9 1 1059.05 1057.53 55.09 o -4 9 1 457.46 350.51 43.02 o -3 9 1 614.53 566.33 21.81 o -2 9 1 2732.01 2873.92 82.07 o -1 9 1 1730.78 1830.54 53.95 o 0 9 1 4942.45 5202.65 84.28 o 1 9 1 1262.80 1308.83 40.92 o 2 9 1 764.01 748.33 30.05 o 3 9 1 3415.64 3451.50 125.69 o 4 9 1 1294.66 1397.44 59.96 o 5 9 1 1.25 9.52 8.81 o -4 10 1 0.15 13.62 11.88 o -3 10 1 257.75 226.87 32.09 o -2 10 1 41.28 30.58 9.99 o -1 10 1 45.70 23.81 8.85 o 0 10 1 388.41 359.39 22.86 o 1 10 1 352.07 336.39 28.42 o 2 10 1 55.34 31.71 17.17 o 3 10 1 221.37 190.43 26.98 o 4 10 1 934.99 867.71 57.91 o -2 11 1 480.13 423.54 38.44 o -1 11 1 589.57 573.33 33.52 o 0 11 1 46.14 33.53 10.42 o 1 11 1 308.02 293.36 26.55 o 2 11 1 125.11 99.32 24.88 o -9 0 2 117.92 102.13 24.34 o -8 0 2 106.41 91.04 20.22 o -7 0 2 1623.14 1682.99 46.47 o -6 0 2 365.04 380.57 21.26 o -5 0 2 2431.71 2584.59 59.30 o -4 0 2 18913.43 20911.93 246.27 o -3 0 2 3839.14 4412.43 45.40 o -2 0 2 13116.22 14377.66 120.09 o 1 0 2 66.18 74.37 7.27 o 2 0 2 10030.79 10392.33 83.25 o 3 0 2 36602.68 38869.59 318.18 o 4 0 2 1356.23 1450.05 35.56 o 5 0 2 112.21 111.39 12.94 o 6 0 2 13004.65 13400.00 124.36 o 7 0 2 4562.75 4477.41 100.89 o 8 0 2 1898.74 1798.28 76.09 o 9 0 2 1657.15 1502.06 77.21 o -9 1 2 720.37 606.27 31.00 o -8 1 2 176.96 148.40 14.48 o -7 1 2 10387.75 11017.63 109.45 o -6 1 2 2030.43 2164.45 33.40 o -5 1 2 0.16 10.00 2.86 o -4 1 2 2529.18 2780.20 33.84 o -3 1 2 5742.15 5965.77 41.79 o -2 1 2 746.42 886.39 12.41 o -1 1 2 82.81 65.00 4.52 o 0 1 2 2522.06 2385.61 33.00 o 1 1 2 32736.46 32558.79 278.75 o 2 1 2 9365.43 9513.58 87.68 o 3 1 2 134.28 95.09 9.75 o 4 1 2 5410.28 5694.93 59.64 o 5 1 2 480.60 479.74 23.13 o 6 1 2 1107.35 1102.23 42.63 o 7 1 2 251.67 238.91 19.93 o 8 1 2 239.70 157.66 21.84 o 9 1 2 3055.55 2737.04 73.31 o -9 2 2 513.35 421.62 26.39 o -8 2 2 1195.43 1095.27 41.08 o -7 2 2 1017.77 968.33 42.12 o -6 2 2 522.01 528.40 17.47 o -5 2 2 2234.17 2380.68 39.82 o -4 2 2 16837.99 18570.02 147.86 o -3 2 2 0.70 9.56 2.50 o -2 2 2 210.02 188.53 9.15 o -1 2 2 3146.11 3045.55 37.11 o 0 2 2 556.56 532.75 12.13 o 1 2 2 1295.57 1331.07 17.00 o 2 2 2 6943.04 7108.87 61.27 o 3 2 2 814.88 820.09 19.04 o 4 2 2 83.64 86.13 9.39 o 5 2 2 2329.09 2420.93 34.92 o 6 2 2 15.42 18.35 5.77 o 7 2 2 472.03 414.20 24.52 o 8 2 2 8.93 10.01 5.09 o -9 3 2 716.08 689.86 54.69 o -8 3 2 44.97 22.84 10.79 o -7 3 2 216.88 194.08 13.72 o -6 3 2 15.45 16.15 4.59 o -5 3 2 393.56 404.48 13.30 o -4 3 2 2010.88 2083.30 33.94 o -3 3 2 43.60 47.45 6.53 o -2 3 2 2103.06 2093.49 29.10 o -1 3 2 33916.51 34346.09 260.93 o 0 3 2 3786.67 3683.94 29.72 o 1 3 2 1871.44 1793.05 21.04 o 2 3 2 1341.07 1416.26 20.78 o 3 3 2 12.28 11.40 3.57 o 4 3 2 880.44 847.36 25.40 o 5 3 2 213.50 234.55 12.70 o 6 3 2 58.17 36.91 6.95 o 7 3 2 40.70 28.58 7.14 o 8 3 2 587.09 471.54 42.51 o -8 4 2 1382.77 1198.13 134.17 o -7 4 2 439.28 400.22 18.95 o -6 4 2 8.26 11.14 4.17 o -5 4 2 51.48 45.80 7.29 o -4 4 2 1412.99 1391.85 34.31 o -3 4 2 497.45 517.86 17.97 o -2 4 2 7620.73 7812.59 101.59 o -1 4 2 11678.58 11328.04 130.82 o 0 4 2 5285.77 4960.42 43.32 o 1 4 2 524.40 456.16 13.09 o 2 4 2 6141.23 6204.24 98.63 o 3 4 2 3172.21 3052.40 40.86 o 4 4 2 3346.84 3420.53 38.22 o 5 4 2 4.67 6.99 4.35 o 6 4 2 1679.47 1669.25 40.21 o 7 4 2 362.52 328.96 21.59 o 8 4 2 420.70 356.37 26.90 o -8 5 2 462.87 426.38 35.71 o -7 5 2 5766.72 5926.39 241.20 o -6 5 2 2292.46 2247.37 62.42 o -5 5 2 323.11 320.56 23.40 o -4 5 2 264.15 274.99 16.25 o -3 5 2 4187.21 4277.80 74.98 o -2 5 2 7360.15 7357.26 81.66 o -1 5 2 1285.94 1109.39 20.27 o 0 5 2 3862.72 3850.48 43.25 o 1 5 2 19880.59 19883.09 180.09 o 2 5 2 9659.17 9555.49 85.95 o 3 5 2 97.37 82.46 7.74 o 4 5 2 2456.07 2454.03 35.57 o 5 5 2 1117.16 1168.77 32.46 o 6 5 2 50.06 43.27 7.61 o 7 5 2 711.36 633.85 41.57 o 8 5 2 1003.71 989.18 56.16 o -8 6 2 1465.15 1414.51 66.56 o -7 6 2 37.45 36.01 12.63 o -6 6 2 1708.98 1699.45 60.12 o -5 6 2 4137.09 4265.48 85.46 o -4 6 2 6957.05 7246.86 102.77 o -3 6 2 310.07 298.39 18.03 o -2 6 2 7501.74 7533.85 118.19 o -1 6 2 6231.41 6381.99 87.18 o 0 6 2 419.32 393.29 15.13 o 1 6 2 2364.67 2288.43 40.49 o 2 6 2 178.34 188.78 11.18 o 3 6 2 916.62 916.11 21.58 o 4 6 2 841.22 835.04 27.34 o 5 6 2 49.88 38.62 6.71 o 6 6 2 2196.99 2118.60 75.40 o 7 6 2 4889.91 5189.67 114.33 o -7 7 2 743.97 744.37 47.10 o -6 7 2 43.40 25.18 11.71 o -5 7 2 747.85 693.71 48.92 o -4 7 2 309.41 292.98 22.01 o -3 7 2 395.16 410.68 14.35 o -2 7 2 256.46 250.94 12.37 o -1 7 2 1878.92 1840.67 30.86 o 0 7 2 1692.09 1656.28 32.18 o 1 7 2 1223.93 1195.16 25.85 o 2 7 2 49.92 46.48 6.52 o 3 7 2 5322.99 5539.69 101.20 o 4 7 2 9746.21 10070.03 221.49 o 5 7 2 1167.86 1161.46 32.07 o 6 7 2 181.55 169.92 25.68 o 7 7 2 449.66 352.16 36.79 o -6 8 2 20.71 25.27 13.66 o -5 8 2 292.53 191.97 40.48 o -4 8 2 1194.96 1297.33 75.87 o -3 8 2 1.11 6.74 3.37 o -2 8 2 194.17 167.62 13.04 o -1 8 2 117.27 93.27 9.86 o 0 8 2 522.41 517.16 22.37 o 1 8 2 1334.41 1411.19 41.01 o 2 8 2 277.15 293.33 16.86 o 3 8 2 344.81 359.69 20.07 o 4 8 2 62.45 54.67 8.44 o 5 8 2 142.37 84.74 20.13 o 6 8 2 1506.17 1516.56 68.23 o -5 9 2 418.41 432.83 37.46 o -4 9 2 48.58 29.84 10.56 o -3 9 2 227.98 172.18 19.81 o -2 9 2 913.60 967.14 34.55 o -1 9 2 297.08 318.62 19.43 o 0 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