#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213372.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_2213372_Fobs loop_ _publ_author_name 'Li, Wen-Hui' _publ_section_title ; Dichlorido{2,4-dibromo-6-[2-(ethylammonio)ethyliminomethyl]phenolato}zinc(II) ; _journal_coeditor_code HG2199 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1446 _journal_page_last m1447 _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 94.024 _cell_angle_gamma 90.000 _cell_length_a 11.2997 _cell_length_b 13.6538 _cell_length_c 10.7293 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file hg2199Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 309.20 _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 2191.26 2183.50 80.38 o 2 0 0 13974.24 12897.59 428.84 o 3 0 0 6207.95 6791.58 175.41 o 4 0 0 1470.14 1833.17 49.95 o 5 0 0 28972.13 27703.60 562.03 o 6 0 0 1861.86 2271.24 63.72 o 7 0 0 11780.67 12088.55 259.56 o 8 0 0 7044.05 6953.93 259.91 o 9 0 0 851.04 742.11 45.83 o 10 0 0 1855.17 1767.90 142.50 o 11 0 0 25.22 68.44 33.31 o 12 0 0 85.19 128.60 36.54 o 13 0 0 45.95 18.94 37.82 o 14 0 0 56.89 32.57 53.36 o 1 1 0 8827.24 9228.88 249.66 o 2 1 0 1773.75 1989.54 73.26 o 3 1 0 1035.18 911.30 21.77 o 4 1 0 10343.87 10373.14 165.16 o 5 1 0 1125.02 1128.67 32.60 o 6 1 0 14294.71 13868.70 222.36 o 7 1 0 115.30 152.89 16.41 o 8 1 0 1565.26 1523.64 43.25 o 9 1 0 1035.93 1081.73 39.20 o 10 1 0 162.29 169.15 23.01 o 11 1 0 1099.99 1328.19 48.45 o 12 1 0 121.79 68.65 26.40 o 13 1 0 718.74 778.34 60.50 o 14 1 0 132.10 96.56 35.24 o 0 2 0 3063.59 3294.42 113.62 o 1 2 0 5498.81 5956.06 141.55 o 2 2 0 11892.74 12349.53 234.68 o 3 2 0 12878.81 13087.79 202.91 o 4 2 0 617.33 619.04 18.61 o 5 2 0 6.94 20.29 9.30 o 6 2 0 15950.31 15688.25 248.67 o 7 2 0 513.12 592.14 31.74 o 8 2 0 151.72 158.99 17.96 o 9 2 0 1930.12 1953.71 54.10 o 10 2 0 90.59 127.01 22.73 o 11 2 0 427.80 410.70 31.23 o 12 2 0 467.22 584.11 43.06 o 13 2 0 117.10 125.02 33.77 o 14 2 0 221.85 184.42 66.34 o 1 3 0 2887.57 2886.07 72.20 o 2 3 0 740.95 890.57 39.57 o 3 3 0 248.55 316.94 14.05 o 4 3 0 96.16 132.04 12.74 o 5 3 0 1624.03 1788.77 43.13 o 6 3 0 5426.91 5617.21 98.32 o 7 3 0 66.02 49.65 14.08 o 8 3 0 184.63 170.60 18.78 o 9 3 0 9.43 -35.41 23.60 o 10 3 0 251.35 305.97 51.86 o 11 3 0 0.86 -6.10 28.11 o 12 3 0 59.85 50.23 35.26 o 13 3 0 1.15 69.05 67.68 o 14 3 0 0.33 41.75 42.51 o 0 4 0 38049.48 36274.84 1612.91 o 1 4 0 7215.15 7781.69 185.14 o 2 4 0 19500.41 19953.19 465.00 o 3 4 0 17690.58 17032.95 324.70 o 4 4 0 5350.88 5044.39 94.72 o 5 4 0 78.36 42.25 10.85 o 6 4 0 5255.44 5292.80 104.36 o 7 4 0 566.17 555.36 26.37 o 8 4 0 46.14 50.70 17.97 o 9 4 0 1079.61 1172.04 61.71 o 10 4 0 24.04 6.99 30.55 o 11 4 0 285.67 180.16 39.90 o 12 4 0 725.90 893.27 61.07 o 13 4 0 81.45 50.74 40.19 o 14 4 0 4.32 73.39 42.80 o 1 5 0 1372.54 1344.04 31.38 o 2 5 0 1924.38 2297.31 64.92 o 3 5 0 725.00 891.72 33.83 o 4 5 0 3862.27 3845.43 77.24 o 5 5 0 375.28 389.19 18.65 o 6 5 0 8150.34 7985.64 149.31 o 7 5 0 66.59 23.37 20.10 o 8 5 0 501.33 439.40 33.99 o 9 5 0 354.17 364.68 35.17 o 10 5 0 2.58 13.77 32.75 o 11 5 0 318.36 421.24 129.71 o 12 5 0 72.12 20.62 77.79 o 13 5 0 133.07 208.26 45.21 o 14 5 0 68.17 50.63 83.83 o 0 6 0 48622.23 46633.06 2572.89 o 1 6 0 499.91 669.40 21.07 o 2 6 0 158.14 155.13 16.44 o 3 6 0 2384.14 2596.79 75.68 o 4 6 0 5374.51 5632.26 147.47 o 5 6 0 4124.64 4083.32 124.64 o 6 6 0 6.26 19.76 18.37 o 7 6 0 2389.28 2256.64 70.25 o 8 6 0 2059.92 2069.25 70.48 o 9 6 0 1540.23 1446.77 59.76 o 10 6 0 438.88 462.40 48.49 o 11 6 0 53.40 37.96 37.59 o 12 6 0 172.83 191.86 47.61 o 13 6 0 0.75 -8.46 41.54 o 1 7 0 1154.40 1313.95 37.43 o 2 7 0 272.14 286.79 14.80 o 3 7 0 618.30 644.32 34.01 o 4 7 0 1164.68 1115.89 46.77 o 5 7 0 886.59 807.75 44.68 o 6 7 0 58.40 29.48 25.00 o 7 7 0 73.79 28.73 46.14 o 8 7 0 20.47 3.87 23.70 o 9 7 0 2.98 45.02 28.16 o 10 7 0 748.50 812.35 72.52 o 11 7 0 268.09 242.32 45.30 o 12 7 0 343.11 480.54 55.01 o 13 7 0 100.05 103.83 129.19 o 0 8 0 842.13 781.42 72.57 o 1 8 0 10795.06 10261.89 204.58 o 2 8 0 1871.12 1795.49 59.20 o 3 8 0 1019.64 1008.82 44.02 o 4 8 0 493.16 489.60 50.20 o 5 8 0 83.22 74.95 20.43 o 6 8 0 11056.53 10787.02 237.13 o 7 8 0 144.04 131.83 26.24 o 8 8 0 27.13 5.96 26.20 o 9 8 0 1266.30 1333.41 61.81 o 10 8 0 60.43 70.77 38.68 o 11 8 0 51.05 114.52 41.35 o 12 8 0 14.22 14.91 42.14 o 13 8 0 71.99 -4.67 75.40 o 1 9 0 263.00 276.13 34.27 o 2 9 0 196.36 111.37 20.85 o 3 9 0 3985.99 3821.98 109.07 o 4 9 0 1018.30 1029.68 47.64 o 5 9 0 3916.82 3757.14 98.64 o 6 9 0 162.40 196.97 42.79 o 7 9 0 497.95 513.75 37.26 o 8 9 0 4.21 38.75 28.60 o 9 9 0 26.11 -29.55 56.80 o 10 9 0 478.26 552.09 54.76 o 11 9 0 129.45 119.53 43.28 o 12 9 0 273.58 344.69 54.07 o 0 10 0 7206.75 7041.40 255.89 o 1 10 0 1445.87 1620.00 47.82 o 2 10 0 8.71 11.28 19.50 o 3 10 0 4943.63 4882.95 160.90 o 4 10 0 312.55 231.82 29.66 o 5 10 0 1035.93 1151.76 47.41 o 6 10 0 32.98 38.89 24.54 o 7 10 0 550.14 549.82 40.11 o 8 10 0 450.99 486.12 42.80 o 9 10 0 70.56 106.80 34.76 o 10 10 0 188.07 134.95 44.12 o 11 10 0 284.49 272.27 51.30 o 12 10 0 178.84 254.83 80.47 o 1 11 0 81.63 89.69 27.26 o 2 11 0 190.13 149.50 20.72 o 3 11 0 968.13 1038.20 49.53 o 4 11 0 88.08 74.21 39.09 o 5 11 0 504.74 549.59 36.73 o 6 11 0 6.64 -16.60 37.04 o 7 11 0 44.18 -13.59 27.23 o 8 11 0 13.93 -11.88 29.56 o 9 11 0 6.87 -5.52 34.03 o 10 11 0 0.11 12.19 41.81 o 11 11 0 11.14 31.42 62.56 o 0 12 0 2979.02 3427.48 145.62 o 1 12 0 246.81 228.84 29.40 o 2 12 0 23.28 4.37 24.29 o 3 12 0 799.29 784.85 84.35 o 4 12 0 1526.65 1531.88 66.01 o 5 12 0 828.34 925.57 132.37 o 6 12 0 49.13 30.64 26.77 o 7 12 0 332.84 213.15 35.76 o 8 12 0 57.83 73.33 36.19 o 9 12 0 305.04 327.19 56.16 o 10 12 0 30.45 -10.55 47.28 o 1 13 0 3.98 23.60 26.24 o 2 13 0 106.02 170.60 41.00 o 3 13 0 736.79 657.17 44.47 o 4 13 0 435.53 387.52 48.76 o 5 13 0 738.72 670.46 52.92 o 6 13 0 325.55 333.34 37.98 o 7 13 0 176.44 138.56 36.41 o 8 13 0 6.16 6.48 46.82 o 9 13 0 17.08 -33.96 44.82 o 0 14 0 1671.95 1858.35 107.68 o 1 14 0 5247.65 5381.60 154.48 o 2 14 0 1945.81 2113.21 93.12 o 3 14 0 17.52 3.54 30.75 o 4 14 0 36.95 49.97 35.64 o 5 14 0 387.23 325.25 47.23 o 6 14 0 1996.02 1924.46 156.06 o 7 14 0 222.65 281.92 95.18 o 8 14 0 58.69 2.86 48.56 o 1 15 0 135.48 172.69 39.23 o 2 15 0 469.74 441.74 45.44 o 3 15 0 850.44 874.25 63.61 o 4 15 0 668.54 755.49 62.70 o 5 15 0 651.50 559.53 63.64 o 6 15 0 144.91 190.26 83.25 o 7 15 0 86.61 112.37 86.22 o 0 16 0 741.76 803.96 81.62 o 1 16 0 82.38 146.27 38.57 o 2 16 0 34.07 -2.17 36.60 o 3 16 0 196.27 190.36 63.80 o 4 16 0 39.94 -9.01 60.07 o 5 16 0 95.55 41.59 48.86 o 6 16 0 7.52 30.98 51.84 o 1 17 0 64.10 163.25 64.67 o 2 17 0 166.50 93.60 64.57 o 3 17 0 139.75 109.69 68.50 o 4 17 0 43.14 65.14 67.35 o -14 1 1 4.27 -2.42 32.61 o -13 1 1 2.69 -16.13 34.17 o -12 1 1 948.93 921.28 41.61 o -11 1 1 50.27 93.43 23.87 o -10 1 1 2.15 -14.30 22.93 o -9 1 1 4283.84 4416.38 92.41 o -8 1 1 3392.61 3328.80 73.63 o -7 1 1 77.31 75.82 14.12 o -6 1 1 19.14 39.58 11.32 o -5 1 1 4689.40 4897.62 85.33 o -4 1 1 21776.87 21706.74 443.06 o -3 1 1 11076.79 12052.67 215.02 o -2 1 1 30029.84 30098.56 564.60 o -1 1 1 2743.24 2888.89 57.71 o 0 1 1 6054.84 6244.68 108.70 o 1 1 1 1985.66 2168.51 47.26 o 2 1 1 120.88 147.89 13.06 o 3 1 1 5370.06 4951.63 82.77 o 4 1 1 381.88 423.47 17.23 o 5 1 1 240.19 255.86 18.37 o 6 1 1 16086.97 16126.91 274.15 o 7 1 1 4668.21 4697.20 95.76 o 8 1 1 226.03 273.26 20.86 o 9 1 1 585.37 568.16 31.02 o 10 1 1 408.33 507.47 35.19 o 11 1 1 345.58 408.24 30.53 o 12 1 1 531.69 464.69 33.18 o 13 1 1 442.91 488.84 37.07 o 14 1 1 4.44 -20.72 33.51 o -14 2 1 15.51 6.20 38.06 o -13 2 1 102.38 61.08 34.08 o -12 2 1 0.52 -1.30 27.85 o -11 2 1 89.50 69.56 23.52 o -10 2 1 400.63 409.37 28.95 o -9 2 1 150.07 198.23 27.49 o -8 2 1 3229.65 2975.42 67.77 o -7 2 1 1254.59 1278.59 35.45 o -6 2 1 2004.17 1928.31 42.96 o -5 2 1 1668.99 1480.66 33.96 o -4 2 1 21.79 59.82 8.28 o -3 2 1 9841.58 9377.75 158.30 o -2 2 1 11572.67 11111.01 183.77 o -1 2 1 82.39 54.69 18.97 o 0 2 1 19071.02 19693.75 335.81 o 1 2 1 3279.54 3359.63 60.37 o 2 2 1 53746.32 51967.94 877.37 o 3 2 1 38.62 56.55 10.11 o 4 2 1 9985.05 9838.04 176.97 o 5 2 1 1716.29 1409.97 33.33 o 6 2 1 369.20 318.59 23.29 o 7 2 1 3501.88 3294.50 71.13 o 8 2 1 1500.74 1486.63 41.82 o 9 2 1 418.00 406.15 25.06 o 10 2 1 67.31 36.72 21.67 o 11 2 1 345.83 292.65 29.27 o 12 2 1 31.42 -14.87 38.28 o 13 2 1 134.00 105.11 42.63 o 14 2 1 35.60 -7.86 46.61 o -14 3 1 155.32 98.59 38.11 o -13 3 1 92.32 143.86 35.18 o -12 3 1 121.41 53.51 44.61 o -11 3 1 2880.29 2970.20 88.76 o -10 3 1 1741.67 1626.78 60.87 o -9 3 1 21.64 37.81 18.78 o -8 3 1 3.21 -5.11 18.19 o -7 3 1 78.93 63.74 14.41 o -6 3 1 31793.04 30549.54 470.16 o -5 3 1 78.52 63.29 10.29 o -4 3 1 17620.86 17107.47 285.39 o -3 3 1 9941.24 9793.77 164.80 o -2 3 1 367.00 428.55 18.73 o -1 3 1 6111.02 7083.61 168.42 o 0 3 1 13808.76 14511.39 273.25 o 1 3 1 14624.40 15335.46 262.24 o 2 3 1 6484.64 6501.21 115.56 o 3 3 1 11938.76 12957.52 236.87 o 4 3 1 26755.25 27170.38 467.80 o 5 3 1 597.97 481.13 27.31 o 6 3 1 661.38 685.38 32.11 o 7 3 1 942.15 998.29 35.49 o 8 3 1 1867.54 1758.22 50.25 o 9 3 1 4836.21 4712.42 101.55 o 10 3 1 115.59 88.34 26.04 o 11 3 1 690.89 777.52 71.18 o 12 3 1 698.80 668.51 93.89 o 13 3 1 37.77 70.09 58.20 o 14 3 1 10.08 13.76 40.83 o -14 4 1 1.64 -64.92 43.60 o -13 4 1 118.20 145.76 44.99 o -12 4 1 11.81 -17.73 35.48 o -11 4 1 18.07 46.97 29.44 o -10 4 1 318.89 230.76 32.65 o -9 4 1 123.85 127.47 27.17 o -8 4 1 1284.44 1117.69 42.26 o -7 4 1 668.02 735.83 27.50 o -6 4 1 4845.24 5010.23 88.83 o -5 4 1 1463.37 1352.94 34.91 o -4 4 1 399.83 468.61 21.17 o -3 4 1 19.57 35.37 14.61 o -2 4 1 5311.14 5470.99 134.60 o -1 4 1 4485.87 4462.94 129.91 o 0 4 1 29437.05 29381.17 478.24 o 1 4 1 11190.54 10998.21 209.28 o 2 4 1 11826.95 12149.49 227.23 o 3 4 1 264.72 309.62 12.99 o 4 4 1 130.98 170.67 11.69 o 5 4 1 6973.50 6618.01 124.50 o 6 4 1 7633.12 7453.23 140.93 o 7 4 1 5322.10 5484.40 154.07 o 8 4 1 4134.49 3995.06 90.05 o 9 4 1 233.85 207.54 29.29 o 10 4 1 467.97 463.83 44.05 o 11 4 1 498.32 433.97 64.28 o 12 4 1 101.81 73.18 39.01 o 13 4 1 175.87 259.58 47.18 o 14 4 1 88.70 137.40 63.61 o -14 5 1 34.99 -40.73 41.91 o -13 5 1 1.37 -41.74 40.48 o -12 5 1 1386.98 1332.81 96.57 o -11 5 1 14.94 7.57 37.57 o -10 5 1 699.92 716.02 54.29 o -9 5 1 1245.77 1158.96 61.70 o -8 5 1 142.27 133.17 25.69 o -7 5 1 2186.26 2256.31 73.91 o -6 5 1 111.07 114.51 19.99 o -5 5 1 13247.39 13376.51 260.88 o -4 5 1 2237.77 2244.83 50.96 o -3 5 1 2362.52 2534.44 105.24 o -2 5 1 683.93 653.58 26.75 o -1 5 1 1950.18 2183.02 46.36 o 0 5 1 21651.42 21698.21 355.02 o 1 5 1 3309.89 3564.87 72.49 o 2 5 1 95.72 73.87 7.82 o 3 5 1 15547.60 15253.41 265.75 o 4 5 1 2.39 -0.65 7.97 o 5 5 1 192.14 250.90 15.35 o 6 5 1 5387.03 5256.58 104.16 o 7 5 1 39.46 51.09 21.67 o 8 5 1 278.53 304.38 31.12 o 9 5 1 383.02 391.32 35.49 o 10 5 1 3542.56 3670.06 121.59 o 11 5 1 766.95 804.54 73.58 o 12 5 1 51.56 106.19 58.10 o 13 5 1 348.78 316.01 56.28 o -13 6 1 9.25 7.45 45.02 o -12 6 1 42.96 80.19 42.54 o -11 6 1 101.21 140.79 40.81 o -10 6 1 19.71 64.98 41.29 o -9 6 1 98.76 121.09 35.25 o -8 6 1 25.52 -0.98 22.16 o -7 6 1 441.20 511.02 53.72 o -6 6 1 369.81 328.68 31.01 o -5 6 1 23.98 23.57 25.10 o -4 6 1 192.23 169.18 20.10 o -3 6 1 4051.89 3843.40 102.83 o -2 6 1 150.64 193.45 29.89 o -1 6 1 3702.28 3495.32 72.01 o 0 6 1 12.92 16.49 6.84 o 1 6 1 12851.92 13337.53 255.09 o 2 6 1 1322.27 1235.97 31.40 o 3 6 1 1240.86 1208.65 29.63 o 4 6 1 3779.31 3559.23 71.05 o 5 6 1 464.29 500.99 39.05 o 6 6 1 6309.85 6098.41 142.66 o 7 6 1 193.17 249.06 26.84 o 8 6 1 1179.99 1188.53 53.19 o 9 6 1 252.68 171.07 31.31 o 10 6 1 61.62 -6.58 30.97 o 11 6 1 1.52 -50.18 33.45 o 12 6 1 129.62 151.49 43.07 o 13 6 1 14.32 -8.15 42.23 o -13 7 1 40.54 11.09 45.76 o -12 7 1 137.84 93.20 44.34 o -11 7 1 52.10 54.56 39.97 o -10 7 1 91.89 150.47 41.15 o -9 7 1 1471.73 1566.88 80.57 o -8 7 1 2322.66 2182.38 72.78 o -7 7 1 19.42 14.28 22.24 o -6 7 1 239.62 272.13 54.02 o -5 7 1 2.80 24.05 19.31 o -4 7 1 1856.61 1895.18 66.97 o -3 7 1 12700.85 12933.77 311.58 o -2 7 1 5011.99 5450.60 223.50 o -1 7 1 93.32 106.53 9.80 o 0 7 1 6439.26 6723.37 116.21 o 1 7 1 3480.35 3596.55 66.33 o 2 7 1 845.98 907.61 31.57 o 3 7 1 435.02 371.97 35.24 o 4 7 1 1058.54 905.90 36.04 o 5 7 1 3070.34 3206.61 84.01 o 6 7 1 4737.44 4695.83 116.69 o 7 7 1 2235.61 2197.97 70.22 o 8 7 1 353.65 272.93 32.76 o 9 7 1 191.72 304.75 36.41 o 10 7 1 17.54 12.75 29.40 o 11 7 1 10.31 15.56 60.31 o 12 7 1 390.91 288.44 49.58 o 13 7 1 165.54 248.13 73.86 o -13 8 1 1.40 -6.60 48.34 o -12 8 1 3.47 -36.26 43.49 o -11 8 1 47.72 -10.60 42.42 o -10 8 1 42.18 96.33 41.06 o -9 8 1 69.23 60.05 47.49 o -8 8 1 6.32 60.43 26.77 o -7 8 1 219.09 261.53 38.16 o -6 8 1 702.92 743.83 38.28 o -5 8 1 129.46 115.83 24.63 o -4 8 1 70.32 73.62 20.73 o -3 8 1 30.92 26.89 18.29 o -2 8 1 312.21 273.17 22.86 o -1 8 1 130.50 171.43 17.74 o 0 8 1 4303.47 4763.13 86.09 o 1 8 1 287.30 213.18 13.46 o 2 8 1 1778.71 1973.17 61.79 o 3 8 1 417.98 449.28 53.98 o 4 8 1 34.65 41.28 16.99 o 5 8 1 3071.71 2845.86 115.07 o 6 8 1 1461.67 1546.64 55.99 o 7 8 1 530.07 429.20 34.37 o 8 8 1 693.94 712.31 44.48 o 9 8 1 3.50 -18.74 27.89 o 10 8 1 9.48 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