#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218820.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_2218820_Fobs loop_ _publ_author_name 'Ye, Li-Juan' 'You, Zhonglu' _publ_section_title ; {(E)-2-Bromo-4-chloro-6-[3-(dimethylammonio)propyliminomethyl]phenolato}dichloridozinc(II) ; _journal_coeditor_code SJ2511 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m869 _journal_volume 64 _journal_year 2008 _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 90.921 _cell_angle_gamma 90.000 _cell_length_a 7.5217 _cell_length_b 26.8083 _cell_length_c 8.3538 _exptl_crystal_F_000 904.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file sj2511Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21c in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 354.29 _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 3633.22 3720.71 72.22 o 2 0 0 6005.20 6174.09 120.58 o 3 0 0 9050.36 10060.88 194.35 o 4 0 0 778.21 714.76 36.56 o 5 0 0 7732.05 7031.73 152.86 o 6 0 0 12125.51 11438.16 236.87 o 7 0 0 524.89 471.87 35.39 o 8 0 0 1443.66 1244.80 39.69 o 1 1 0 9014.20 10607.30 186.70 o 2 1 0 9463.03 10314.34 136.64 o 3 1 0 10489.70 10694.98 145.22 o 4 1 0 11116.95 12084.75 166.35 o 5 1 0 535.59 608.39 27.71 o 6 1 0 6.34 148.39 21.73 o 7 1 0 36.33 70.76 20.59 o 8 1 0 603.58 612.72 23.29 o 0 2 0 4381.62 4070.12 77.92 o 1 2 0 988.90 1151.04 30.08 o 2 2 0 23258.97 24917.41 258.17 o 3 2 0 2893.76 3390.06 54.67 o 4 2 0 7911.56 8049.94 116.76 o 5 2 0 745.17 887.28 30.54 o 6 2 0 83.97 109.10 16.52 o 7 2 0 929.20 938.45 41.94 o 8 2 0 260.34 229.77 22.56 o 9 2 0 60.99 46.93 31.38 o 1 3 0 8972.32 9285.32 171.14 o 2 3 0 13810.74 15093.44 194.44 o 3 3 0 526.72 656.37 16.26 o 4 3 0 5617.79 6102.94 75.05 o 5 3 0 8858.94 9024.43 153.31 o 6 3 0 1451.54 1440.71 33.55 o 7 3 0 4055.71 4226.35 112.15 o 8 3 0 792.05 710.53 140.28 o 9 3 0 23.14 16.84 21.16 o 0 4 0 613.96 508.36 14.91 o 1 4 0 15876.37 16481.00 213.05 o 2 4 0 1106.76 1343.74 35.00 o 3 4 0 201.81 264.84 15.85 o 4 4 0 9347.54 10181.31 116.06 o 5 4 0 1933.47 1857.38 35.09 o 6 4 0 444.74 425.10 26.11 o 7 4 0 315.96 389.73 75.20 o 8 4 0 364.18 316.66 85.50 o 9 4 0 58.32 60.16 33.19 o 1 5 0 1670.63 1895.64 52.34 o 2 5 0 2212.58 2340.77 57.18 o 3 5 0 10489.61 11065.32 121.85 o 4 5 0 266.49 358.53 30.57 o 5 5 0 13.68 46.63 13.95 o 6 5 0 85.24 125.47 16.24 o 7 5 0 6.51 14.01 15.74 o 8 5 0 336.35 314.35 34.68 o 9 5 0 377.99 271.50 32.28 o 0 6 0 72341.37 67425.16 863.62 o 1 6 0 23702.01 25256.77 198.61 o 2 6 0 2039.09 2327.85 26.89 o 3 6 0 50.36 89.99 11.46 o 4 6 0 377.18 379.05 18.90 o 5 6 0 4738.48 4774.48 77.42 o 6 6 0 8126.51 7997.56 119.02 o 7 6 0 376.28 400.40 33.26 o 8 6 0 372.42 388.41 32.33 o 9 6 0 133.76 135.92 27.78 o 1 7 0 1052.24 1082.59 26.15 o 2 7 0 8940.64 8768.95 132.12 o 3 7 0 11153.33 11264.92 105.44 o 4 7 0 3872.56 3878.58 51.02 o 5 7 0 777.85 805.34 23.60 o 6 7 0 104.25 139.44 17.02 o 7 7 0 117.58 120.27 25.01 o 8 7 0 387.46 306.73 53.29 o 9 7 0 736.44 577.70 204.07 o 0 8 0 2974.78 3420.58 40.39 o 1 8 0 89.46 84.98 5.20 o 2 8 0 7910.22 8379.50 88.84 o 3 8 0 594.50 589.68 14.87 o 4 8 0 6.61 16.83 8.38 o 5 8 0 1093.17 1015.90 28.13 o 6 8 0 894.30 859.57 63.11 o 7 8 0 186.68 181.64 26.38 o 8 8 0 60.28 31.88 24.91 o 9 8 0 21.54 52.96 26.55 o 1 9 0 5235.44 5118.51 46.20 o 2 9 0 9041.00 8849.69 98.20 o 3 9 0 36.55 37.25 7.63 o 4 9 0 4296.68 4220.55 48.68 o 5 9 0 497.34 495.52 29.03 o 6 9 0 372.92 394.01 23.87 o 7 9 0 1962.87 1853.65 236.74 o 8 9 0 466.04 446.83 109.17 o 9 9 0 186.42 184.84 41.10 o 0 10 0 2674.71 2535.59 33.59 o 1 10 0 2404.07 2510.24 57.66 o 2 10 0 12978.55 13200.88 110.03 o 3 10 0 2201.96 2451.89 60.46 o 4 10 0 4924.04 4862.11 54.59 o 5 10 0 4311.94 4117.02 96.66 o 6 10 0 23.07 4.49 25.80 o 7 10 0 51.99 115.38 26.26 o 8 10 0 529.29 402.93 35.15 o 9 10 0 6.46 6.06 41.42 o 1 11 0 4845.33 5037.91 69.01 o 2 11 0 100.69 159.10 9.43 o 3 11 0 366.28 372.68 14.36 o 4 11 0 718.84 832.03 46.33 o 5 11 0 1601.16 1643.34 53.18 o 6 11 0 81.62 96.33 23.47 o 7 11 0 729.75 681.97 89.72 o 8 11 0 91.31 88.66 29.72 o 9 11 0 21.22 -36.51 27.98 o 0 12 0 1755.20 1601.89 26.21 o 1 12 0 8273.61 7936.97 62.55 o 2 12 0 624.86 695.32 14.92 o 3 12 0 508.00 574.30 19.95 o 4 12 0 1737.11 1780.44 34.95 o 5 12 0 1953.81 1858.65 38.31 o 6 12 0 408.67 387.40 30.71 o 7 12 0 102.40 107.97 28.18 o 8 12 0 20.52 15.23 30.27 o 1 13 0 3.33 19.36 6.47 o 2 13 0 101.03 79.67 8.68 o 3 13 0 12009.42 11592.94 111.90 o 4 13 0 73.52 99.65 15.35 o 5 13 0 5.70 31.46 23.27 o 6 13 0 36.28 108.35 24.98 o 7 13 0 7.77 18.64 28.78 o 8 13 0 558.29 471.54 162.06 o 0 14 0 4035.43 3786.49 49.53 o 1 14 0 1405.05 1578.26 19.92 o 2 14 0 3704.74 3370.80 37.31 o 3 14 0 194.93 269.20 31.79 o 4 14 0 1902.31 1874.43 41.61 o 5 14 0 417.22 459.07 59.44 o 6 14 0 983.85 967.17 42.06 o 7 14 0 134.23 124.11 29.82 o 8 14 0 150.82 167.01 33.83 o 1 15 0 572.10 583.02 15.28 o 2 15 0 603.00 537.08 15.79 o 3 15 0 1313.07 1261.75 29.98 o 4 15 0 74.17 78.31 17.03 o 5 15 0 157.05 209.73 28.26 o 6 15 0 12.90 4.07 25.03 o 7 15 0 7.99 -19.50 28.65 o 8 15 0 84.49 97.34 32.52 o 0 16 0 182.50 200.79 14.82 o 1 16 0 558.16 607.00 14.53 o 2 16 0 7383.92 7230.33 128.62 o 3 16 0 142.53 130.35 16.83 o 4 16 0 2935.75 2898.05 49.36 o 5 16 0 1017.06 1088.31 42.03 o 6 16 0 192.43 230.26 59.12 o 7 16 0 25.43 20.15 28.98 o 8 16 0 285.42 268.78 75.07 o 1 17 0 2886.65 2800.15 30.60 o 2 17 0 371.80 440.61 29.46 o 3 17 0 2464.81 2377.18 42.78 o 4 17 0 448.71 544.37 51.60 o 5 17 0 680.31 697.42 48.04 o 6 17 0 3.45 -3.11 26.13 o 7 17 0 492.32 544.17 164.07 o 8 17 0 67.51 93.68 51.21 o 0 18 0 1172.24 1018.54 30.13 o 1 18 0 48.19 108.28 10.72 o 2 18 0 528.97 525.62 21.58 o 3 18 0 43.15 57.44 17.11 o 4 18 0 49.21 53.39 39.48 o 5 18 0 19.61 32.65 24.98 o 6 18 0 157.47 98.90 29.01 o 7 18 0 50.49 74.07 32.67 o 8 18 0 4.83 -41.88 49.79 o 1 19 0 1833.91 1773.63 25.16 o 2 19 0 623.55 681.67 21.43 o 3 19 0 2127.67 2152.31 42.68 o 4 19 0 256.10 274.70 29.47 o 5 19 0 555.49 685.03 40.01 o 6 19 0 82.08 63.70 30.05 o 7 19 0 15.82 -12.47 30.39 o 0 20 0 3130.40 3207.20 49.83 o 1 20 0 24.92 22.31 11.10 o 2 20 0 2363.79 2280.83 37.05 o 3 20 0 44.30 116.16 20.20 o 4 20 0 742.88 740.80 38.64 o 5 20 0 55.42 35.90 28.01 o 6 20 0 460.61 492.49 72.09 o 7 20 0 27.19 -9.14 31.27 o 1 21 0 231.89 240.01 15.71 o 2 21 0 85.98 144.15 16.39 o 3 21 0 132.34 125.42 75.00 o 4 21 0 72.19 50.39 43.76 o 5 21 0 42.60 80.17 60.16 o 6 21 0 9.32 20.71 33.00 o 7 21 0 52.63 54.08 34.48 o 0 22 0 61.90 55.53 17.78 o 1 22 0 923.72 914.58 25.58 o 2 22 0 72.31 161.29 31.31 o 3 22 0 18.58 14.75 25.10 o 4 22 0 739.52 766.64 73.19 o 5 22 0 17.93 -12.08 29.47 o 6 22 0 91.26 112.54 35.81 o 7 22 0 3.13 -69.43 46.29 o 1 23 0 88.99 119.79 17.02 o 2 23 0 87.76 71.74 18.47 o 3 23 0 180.89 148.69 29.24 o 4 23 0 1.19 5.65 28.63 o 5 23 0 593.25 661.67 58.15 o 6 23 0 26.31 31.56 34.68 o 7 23 0 37.54 -26.45 56.53 o 0 24 0 7.02 25.91 23.69 o 1 24 0 0.91 12.15 16.05 o 2 24 0 16.85 50.42 19.46 o 3 24 0 8.89 -39.05 26.03 o 4 24 0 22.78 -41.57 27.71 o 5 24 0 27.15 24.79 32.04 o 6 24 0 26.07 -49.39 32.92 o 1 25 0 167.45 148.54 20.36 o 2 25 0 0.97 -16.28 20.42 o 3 25 0 48.56 79.02 31.43 o 4 25 0 43.09 -16.52 50.24 o 5 25 0 7.85 -16.37 32.25 o 6 25 0 4.73 19.79 48.49 o 0 26 0 510.10 492.02 49.92 o 1 26 0 154.29 182.74 20.89 o 2 26 0 50.09 51.98 22.54 o 3 26 0 4.09 -17.32 31.05 o 4 26 0 160.74 111.62 34.66 o 5 26 0 23.18 3.80 34.40 o 6 26 0 34.00 82.33 62.23 o 1 27 0 138.35 169.05 23.27 o 2 27 0 1.57 -17.69 22.30 o 3 27 0 9.80 16.44 56.46 o 4 27 0 15.82 -44.82 32.36 o 5 27 0 78.32 12.71 73.90 o 0 28 0 45.63 46.03 35.26 o 1 28 0 8.98 11.19 21.64 o 2 28 0 0.83 -49.15 34.47 o 3 28 0 1.97 -46.99 31.33 o 4 28 0 18.33 -44.61 34.09 o 5 28 0 1.79 -53.42 48.94 o 1 29 0 17.17 13.48 37.99 o 2 29 0 0.17 -45.26 30.17 o 3 29 0 48.90 -23.23 34.73 o 4 29 0 13.32 -54.01 36.01 o 5 29 0 18.40 -42.61 39.09 o 0 30 0 665.67 718.26 57.18 o 1 30 0 0.13 13.74 37.73 o 2 30 0 121.07 88.37 38.77 o 3 30 0 8.66 -45.66 39.67 o 4 30 0 49.83 30.12 39.09 o 1 31 0 67.89 14.39 42.40 o 2 31 0 56.11 77.92 43.69 o 3 31 0 23.13 -83.24 55.49 o 4 31 0 5.06 -56.28 37.52 o 1 32 0 3.82 64.95 42.78 o 2 32 0 65.06 1.04 42.78 o 3 32 0 7.50 -35.14 60.16 o 1 33 0 68.53 115.13 45.51 o 2 33 0 25.23 88.03 50.30 o 1 34 0 0.12 -37.08 45.12 o -8 1 1 1577.96 1486.29 111.89 o -7 1 1 74.01 98.72 19.02 o -6 1 1 484.45 503.62 19.91 o -5 1 1 3.55 3.77 11.16 o -4 1 1 1878.04 1865.73 31.87 o -3 1 1 6746.54 6690.05 75.90 o -2 1 1 28519.30 30473.95 276.09 o -1 1 1 156.41 113.24 10.37 o 0 1 1 13816.23 13317.46 171.43 o 1 1 1 14.36 14.86 3.42 o 2 1 1 1016.83 1049.05 19.26 o 3 1 1 6085.23 6342.87 279.92 o 4 1 1 3356.44 3903.13 74.16 o 5 1 1 1477.62 1615.37 93.61 o 6 1 1 1313.70 1321.44 33.78 o 7 1 1 5.94 -10.00 12.87 o 8 1 1 190.83 191.80 35.46 o 9 1 1 168.70 173.20 27.56 o -8 2 1 1.02 40.32 39.80 o -7 2 1 1920.79 1868.44 34.92 o -6 2 1 282.22 333.36 17.05 o -5 2 1 1253.76 1280.62 29.87 o -4 2 1 146.95 137.02 15.82 o -3 2 1 7471.39 7652.81 96.67 o -2 2 1 29870.90 32580.95 326.05 o -1 2 1 3411.77 3654.21 41.35 o 0 2 1 4858.30 4923.77 67.54 o 1 2 1 17215.05 18390.25 275.25 o 2 2 1 143.54 188.17 8.40 o 3 2 1 6922.61 7947.86 495.07 o 4 2 1 2987.58 3287.98 151.37 o 5 2 1 1754.00 1806.50 127.58 o 6 2 1 167.02 230.10 17.37 o 7 2 1 970.65 887.31 44.34 o 8 2 1 124.28 144.95 20.30 o 9 2 1 149.31 164.86 33.51 o -9 3 1 20.24 -5.70 23.99 o -8 3 1 482.89 457.98 34.92 o -7 3 1 0.35 35.39 18.08 o -6 3 1 10.45 24.34 18.08 o -5 3 1 717.81 687.27 23.69 o -4 3 1 157.29 262.43 14.45 o -3 3 1 377.97 470.15 15.64 o -2 3 1 1484.31 1516.67 20.10 o -1 3 1 80.92 50.09 4.88 o 0 3 1 1042.09 1198.89 45.25 o 1 3 1 992.10 1166.07 38.31 o 2 3 1 3357.42 4201.56 117.40 o 3 3 1 801.57 775.96 22.21 o 4 3 1 1196.93 1281.76 32.82 o 5 3 1 201.99 249.54 23.99 o 6 3 1 4.33 16.84 15.34 o 7 3 1 133.44 154.36 28.46 o 8 3 1 130.20 149.05 20.33 o 9 3 1 69.20 39.28 30.21 o -9 4 1 398.84 201.22 32.54 o -8 4 1 250.79 306.20 61.13 o -7 4 1 796.00 781.62 30.68 o -6 4 1 220.03 271.20 20.15 o -5 4 1 505.73 466.03 17.21 o -4 4 1 4758.46 4548.66 50.47 o -3 4 1 1275.54 1224.31 18.99 o -2 4 1 11254.81 11726.88 107.50 o -1 4 1 17633.56 18432.59 315.94 o 0 4 1 1058.72 1005.31 13.53 o 1 4 1 150.44 182.68 16.34 o 2 4 1 3625.36 3829.50 79.93 o 3 4 1 5.14 14.50 7.18 o 4 4 1 5008.94 4805.93 88.51 o 5 4 1 4162.13 4278.97 79.09 o 6 4 1 62.24 73.79 19.11 o 7 4 1 51.63 38.35 20.47 o 8 4 1 24.40 62.12 30.79 o 9 4 1 22.93 19.35 22.63 o -9 5 1 15.65 37.08 28.52 o -8 5 1 365.95 390.12 47.32 o -7 5 1 151.72 167.74 26.72 o -6 5 1 728.66 733.35 22.30 o -5 5 1 27.19 29.61 9.64 o -4 5 1 5627.99 5608.53 59.67 o -3 5 1 261.19 290.80 16.94 o -2 5 1 17411.80 17003.64 152.80 o -1 5 1 638.46 735.38 13.06 o 0 5 1 10931.09 11266.39 102.00 o 1 5 1 146.64 164.55 17.63 o 2 5 1 10255.39 10989.75 147.24 o 3 5 1 103.32 141.76 17.03 o 4 5 1 2495.30 2406.78 73.05 o 5 5 1 133.05 182.24 14.49 o 6 5 1 1233.16 1205.69 39.37 o 7 5 1 2.98 -7.27 20.04 o 8 5 1 728.37 643.44 38.82 o 9 5 1 1.66 19.17 22.04 o -9 6 1 73.71 53.16 30.21 o -8 6 1 6.70 22.56 34.88 o -7 6 1 24.05 1.93 21.98 o -6 6 1 422.43 469.59 24.78 o -5 6 1 174.27 207.51 13.29 o -4 6 1 1348.07 1191.94 21.66 o -3 6 1 2028.62 2095.49 27.35 o -2 6 1 6.89 17.80 5.79 o -1 6 1 324.90 330.88 13.79 o 0 6 1 5253.18 5232.12 50.83 o 1 6 1 822.31 891.15 24.63 o 2 6 1 1176.99 1228.58 27.66 o 3 6 1 2757.91 2845.22 52.17 o 4 6 1 117.51 235.68 13.06 o 5 6 1 1166.38 1166.75 26.86 o 6 6 1 385.53 443.18 28.13 o 7 6 1 38.26 44.79 21.69 o 8 6 1 10.79 -1.18 26.06 o 9 6 1 91.93 107.68 27.90 o -9 7 1 222.56 217.89 29.15 o -8 7 1 342.46 346.15 106.83 o -7 7 1 460.59 534.95 35.91 o -6 7 1 591.36 605.36 27.21 o -5 7 1 210.45 295.22 15.26 o -4 7 1 169.09 197.99 14.16 o -3 7 1 2881.03 2767.56 33.51 o -2 7 1 15353.02 14464.96 132.46 o -1 7 1 6385.29 6991.79 67.38 o 0 7 1 9270.73 9399.44 80.59 o 1 7 1 1082.77 932.71 23.84 o 2 7 1 6223.52 6240.19 91.07 o 3 7 1 6585.69 7044.79 197.10 o 4 7 1 2024.88 1785.08 35.58 o 5 7 1 217.67 252.44 28.39 o 6 7 1 2810.10 2782.27 134.38 o 7 7 1 75.05 99.96 24.55 o 8 7 1 78.95 74.59 26.12 o 9 7 1 21.87 32.05 27.41 o -9 8 1 6.17 -6.94 24.44 o -8 8 1 0.00 -22.25 21.88 o -7 8 1 129.17 164.14 38.12 o -6 8 1 184.63 214.77 26.23 o -5 8 1 6831.03 6865.27 74.27 o -4 8 1 65.98 59.82 11.08 o -3 8 1 629.44 604.37 25.25 o -2 8 1 3007.83 3172.25 38.96 o -1 8 1 743.96 722.08 14.65 o 0 8 1 226.06 238.28 6.83 o 1 8 1 8013.12 7887.60 111.06 o 2 8 1 449.05 386.64 19.84 o 3 8 1 2530.45 2337.17 61.05 o 4 8 1 306.67 282.06 44.05 o 5 8 1 1793.63 1778.94 45.19 o 6 8 1 738.32 689.62 33.87 o 7 8 1 1358.01 1289.96 46.05 o 8 8 1 2.92 13.78 30.99 o 9 8 1 354.50 289.17 71.70 o -9 9 1 59.10 65.06 26.73 o -8 9 1 769.61 615.76 114.81 o -7 9 1 7.96 34.21 22.06 o -6 9 1 806.44 740.42 36.30 o -5 9 1 17.56 63.08 19.48 o -4 9 1 797.72 767.63 19.02 o -3 9 1 46.80 57.81 8.26 o -2 9 1 7797.98 8200.66 71.63 o -1 9 1 2326.75 2330.61 48.14 o 0 9 1 1031.38 1118.52 14.18 o 1 9 1 203.98 197.26 14.56 o 2 9 1 1350.63 1188.91 30.53 o 3 9 1 384.93 456.20 18.51 o 4 9 1 2686.54 2607.68 69.43 o 5 9 1 376.28 413.67 67.74 o 6 9 1 973.80 1055.56 79.74 o 7 9 1 61.06 67.19 20.40 o 8 9 1 125.19 160.65 43.30 o 9 9 1 36.43 23.22 46.03 o -9 10 1 19.36 10.25 26.50 o -8 10 1 0.38 -34.61 23.08 o -7 10 1 251.29 289.04 35.20 o -6 10 1 2135.69 2163.74 75.07 o -5 10 1 1434.40 1348.57 45.91 o -4 10 1 1310.95 1400.78 26.00 o -3 10 1 761.02 808.40 17.15 o -2 10 1 1538.11 1650.02 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