#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:08:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181146 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/25/2222563.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_2222563_Fobs loop_ _publ_author_name 'Datta, Amitabha' 'Chuang, Nien-Tsu' 'Huang, Jui-Hsien' 'Lee, Hon Man' _publ_section_title ; Dichlorido{2-[2-(dimethylammonio)ethyliminomethyl]-6-methoxyphenolato}zinc(II) ; _journal_coeditor_code BH2237 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m964 _journal_volume 65 _journal_year 2009 _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 127.732 _cell_angle_gamma 90.000 _cell_length_a 8.5621 _cell_length_b 16.9642 _cell_length_c 13.1106 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.8104 _cod_data_source_file bh2237Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ad40m in P2(1)/n New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.64 _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 4942.28 5455.99 48.01 o 2 0 0 2053.14 2059.31 33.23 o 3 0 0 7073.74 7073.01 63.70 o 4 0 0 5292.79 4899.38 42.84 o 5 0 0 1929.85 1955.91 49.24 o 6 0 0 529.45 548.98 31.39 o 7 0 0 117.69 114.47 20.31 o 8 0 0 145.90 122.48 21.54 o 1 1 0 10713.03 12805.29 809.32 o 2 1 0 3402.25 3014.99 166.48 o 3 1 0 268.54 286.17 9.14 o 4 1 0 1502.69 1487.57 28.43 o 5 1 0 1590.97 1601.86 31.53 o 6 1 0 70.54 79.28 11.29 o 7 1 0 491.41 491.62 23.05 o 8 1 0 6.66 1.41 9.78 o 1 2 0 8983.75 8715.12 87.55 o 2 2 0 3965.66 4158.94 66.80 o 3 2 0 4243.03 4057.18 30.68 o 4 2 0 2834.92 2821.98 37.40 o 5 2 0 767.18 774.42 31.39 o 6 2 0 441.41 449.12 20.20 o 7 2 0 296.32 283.29 37.23 o 8 2 0 453.62 441.01 26.46 o 1 3 0 10838.00 10872.76 297.34 o 2 3 0 14227.56 14164.96 54.52 o 3 3 0 59.08 61.23 11.97 o 4 3 0 3702.60 3510.99 31.75 o 5 3 0 1964.83 1770.56 59.64 o 6 3 0 153.55 166.19 14.14 o 7 3 0 154.73 156.90 15.01 o 8 3 0 2.17 3.66 8.32 o 0 4 0 9870.70 8003.24 1488.47 o 1 4 0 10211.67 11124.80 144.89 o 2 4 0 130.31 114.97 7.99 o 3 4 0 13242.15 13458.89 111.26 o 4 4 0 45.11 44.34 5.47 o 5 4 0 131.08 122.87 8.70 o 6 4 0 32.33 36.45 7.87 o 7 4 0 8.90 -1.79 6.86 o 8 4 0 773.28 787.37 26.06 o 1 5 0 3420.70 2713.41 473.08 o 2 5 0 17900.37 17662.81 248.19 o 3 5 0 155.22 172.04 7.98 o 4 5 0 6547.10 6497.31 82.88 o 5 5 0 72.91 83.52 7.49 o 6 5 0 79.83 70.76 8.87 o 7 5 0 850.39 817.96 36.84 o 8 5 0 0.53 -6.52 7.69 o 0 6 0 7141.82 6036.56 503.44 o 1 6 0 10087.98 10262.84 116.09 o 2 6 0 213.03 175.69 9.94 o 3 6 0 7589.92 7305.84 104.83 o 4 6 0 6.08 10.17 4.89 o 5 6 0 1506.33 1429.60 20.49 o 6 6 0 1278.68 1271.59 24.65 o 7 6 0 10.64 5.34 6.87 o 8 6 0 818.04 869.99 24.34 o 1 7 0 6892.01 6651.39 114.78 o 2 7 0 12375.75 13816.49 484.70 o 3 7 0 397.05 378.71 14.46 o 4 7 0 4467.63 4467.98 40.11 o 5 7 0 2069.76 1990.43 32.25 o 6 7 0 17.42 8.90 7.22 o 7 7 0 452.17 449.52 17.36 o 0 8 0 12361.69 11204.96 551.75 o 1 8 0 223.47 228.02 10.98 o 2 8 0 2949.05 2927.69 40.76 o 3 8 0 1842.31 1901.78 76.02 o 4 8 0 1.18 -2.33 5.51 o 5 8 0 1035.93 1061.80 22.02 o 6 8 0 354.32 347.44 18.46 o 7 8 0 112.08 87.16 12.70 o 1 9 0 7902.25 7715.27 132.72 o 2 9 0 202.41 186.05 10.71 o 3 9 0 592.55 688.03 32.19 o 4 9 0 1381.76 1315.16 23.13 o 5 9 0 773.48 790.75 34.65 o 6 9 0 350.95 365.92 18.90 o 7 9 0 558.45 585.72 50.77 o 0 10 0 10034.88 9191.11 407.12 o 1 10 0 427.18 471.09 18.40 o 2 10 0 2567.59 2653.18 73.70 o 3 10 0 373.84 395.11 14.31 o 4 10 0 968.96 1002.73 29.34 o 5 10 0 745.84 751.76 19.65 o 6 10 0 717.24 693.83 47.39 o 7 10 0 172.78 173.13 16.28 o 1 11 0 6084.91 6362.26 347.12 o 2 11 0 188.02 199.15 12.86 o 3 11 0 240.88 242.73 13.18 o 4 11 0 2874.23 3120.50 146.11 o 5 11 0 984.61 959.52 22.62 o 6 11 0 616.32 626.24 24.15 o 7 11 0 596.37 573.15 24.95 o 0 12 0 4858.10 4552.51 75.70 o 1 12 0 45.09 47.63 8.86 o 2 12 0 761.14 722.01 36.39 o 3 12 0 1769.47 1817.58 40.36 o 4 12 0 0.73 -0.86 9.37 o 5 12 0 941.65 992.45 76.38 o 6 12 0 535.63 573.74 23.90 o 1 13 0 2366.97 2363.41 67.62 o 2 13 0 457.81 487.56 22.37 o 3 13 0 671.71 643.15 19.74 o 4 13 0 4204.72 4166.70 62.94 o 5 13 0 490.82 485.28 22.12 o 6 13 0 483.66 457.64 43.08 o 0 14 0 12.83 78.16 18.46 o 1 14 0 2937.47 2893.56 66.80 o 2 14 0 463.41 496.15 26.71 o 3 14 0 2153.07 2345.92 43.91 o 4 14 0 48.17 59.98 10.67 o 5 14 0 520.52 527.27 20.20 o 6 14 0 602.90 618.18 21.62 o 1 15 0 18.95 16.67 8.58 o 2 15 0 735.30 758.91 22.99 o 3 15 0 232.68 271.92 17.96 o 4 15 0 1119.92 1169.20 27.82 o 5 15 0 35.66 24.11 10.05 o 0 16 0 632.19 625.30 34.47 o 1 16 0 37.85 44.73 12.35 o 2 16 0 708.13 757.49 44.21 o 3 16 0 1979.80 1967.12 92.87 o 4 16 0 101.72 116.27 13.15 o 5 16 0 627.63 635.25 23.30 o 1 17 0 453.04 448.50 37.85 o 2 17 0 374.25 375.00 29.49 o 3 17 0 424.58 420.18 22.38 o 4 17 0 919.68 926.70 27.12 o 0 18 0 887.72 874.56 40.00 o 1 18 0 64.24 52.61 12.53 o 2 18 0 913.01 946.32 33.85 o 3 18 0 434.91 443.16 22.20 o 4 18 0 0.22 -9.69 9.69 o 1 19 0 1036.24 1023.17 31.50 o 2 19 0 169.21 199.88 30.77 o 3 19 0 113.65 88.95 17.70 o 0 20 0 1171.27 1168.13 49.24 o 1 20 0 22.41 18.90 13.23 o 2 20 0 297.92 299.02 50.77 o -8 1 1 19.49 25.18 10.46 o -7 1 1 509.63 499.37 21.51 o -6 1 1 211.36 209.31 15.44 o -5 1 1 27.07 44.31 7.69 o -4 1 1 3739.50 3938.00 31.98 o -3 1 1 1263.75 1153.15 15.07 o -2 1 1 1690.60 1701.79 64.62 o -1 1 1 334.57 333.66 14.16 o 0 1 1 3159.89 3393.60 23.28 o 1 1 1 3918.31 3742.45 28.68 o 2 1 1 698.45 739.12 12.26 o 3 1 1 1230.10 1362.97 40.56 o 4 1 1 340.30 337.16 40.06 o 5 1 1 581.08 591.40 22.41 o 6 1 1 82.30 79.97 12.62 o 7 1 1 212.29 226.22 18.49 o -8 2 1 224.10 203.41 16.96 o -7 2 1 111.23 90.94 13.54 o -6 2 1 258.28 238.14 23.69 o -5 2 1 8.08 4.78 4.89 o -4 2 1 210.90 213.06 9.30 o -3 2 1 1503.85 1574.52 33.12 o -2 2 1 1484.83 1620.76 25.40 o -1 2 1 2477.99 2347.35 17.19 o 0 2 1 317.94 266.44 5.61 o 1 2 1 389.95 404.68 11.29 o 2 2 1 973.44 1046.43 29.40 o 3 2 1 848.35 907.77 15.27 o 4 2 1 43.64 54.77 6.26 o 5 2 1 1273.34 1304.30 30.45 o 6 2 1 44.27 29.06 9.35 o 7 2 1 17.66 27.16 10.60 o -8 3 1 47.71 55.96 9.65 o -7 3 1 272.45 297.89 12.75 o -6 3 1 28.87 32.83 8.57 o -5 3 1 291.82 311.07 11.78 o -4 3 1 3052.95 3095.53 29.30 o -3 3 1 1697.30 1769.84 33.88 o -2 3 1 252.56 310.18 12.33 o -1 3 1 523.27 490.03 15.55 o 0 3 1 14194.38 13874.62 244.95 o 1 3 1 8431.17 8646.05 32.55 o 2 3 1 65.68 69.97 11.73 o 3 3 1 938.55 1028.79 16.54 o 4 3 1 290.56 262.16 10.80 o 5 3 1 395.56 404.97 27.70 o 6 3 1 85.30 90.01 12.83 o 7 3 1 70.22 57.49 19.39 o -8 4 1 166.71 167.04 12.55 o -7 4 1 51.00 49.63 8.76 o -6 4 1 643.22 657.64 20.96 o -5 4 1 120.58 125.63 7.82 o -4 4 1 443.90 479.38 11.18 o -3 4 1 816.44 884.24 12.59 o -2 4 1 588.61 614.91 12.93 o -1 4 1 7.65 14.38 5.57 o 0 4 1 144.43 153.83 17.11 o 1 4 1 7114.24 7086.71 95.54 o 2 4 1 6.56 7.12 2.82 o 3 4 1 1085.71 1071.80 13.82 o 4 4 1 298.59 320.95 16.61 o 5 4 1 533.81 509.89 19.71 o 6 4 1 1.84 -0.51 7.53 o 7 4 1 84.84 91.07 11.12 o -8 5 1 1.69 5.43 7.50 o -7 5 1 4.77 2.25 6.68 o -6 5 1 59.64 61.17 7.27 o -5 5 1 9.82 5.30 4.60 o -4 5 1 0.98 0.58 4.07 o -3 5 1 190.86 257.87 19.00 o -2 5 1 1126.39 1192.01 18.83 o -1 5 1 994.84 1063.19 21.69 o 0 5 1 470.35 504.27 8.66 o 1 5 1 1157.19 1140.67 23.72 o 2 5 1 322.04 317.36 8.97 o 3 5 1 145.71 93.57 22.47 o 4 5 1 410.43 386.56 11.44 o 5 5 1 86.63 80.83 13.54 o 6 5 1 41.26 31.10 7.93 o 7 5 1 19.29 18.29 8.16 o -8 6 1 8.34 5.08 7.93 o -7 6 1 27.42 20.05 7.69 o -6 6 1 2.70 2.49 5.15 o -5 6 1 491.04 478.66 13.50 o -4 6 1 438.00 461.05 13.22 o -3 6 1 94.91 111.87 9.35 o -2 6 1 4979.79 5280.31 62.15 o -1 6 1 3.17 5.66 3.96 o 0 6 1 1187.02 1071.73 96.44 o 1 6 1 1661.82 1742.63 33.76 o 2 6 1 2329.69 2214.15 23.38 o 3 6 1 306.09 297.57 10.39 o 4 6 1 239.76 257.15 10.47 o 5 6 1 321.17 342.51 14.31 o 6 6 1 528.28 494.44 16.93 o 7 6 1 28.07 22.30 8.56 o -8 7 1 85.15 72.63 10.45 o -7 7 1 53.56 41.59 8.39 o -6 7 1 2185.70 2080.05 25.85 o -5 7 1 378.38 388.62 14.39 o -4 7 1 194.49 183.47 10.73 o -3 7 1 62.81 89.19 7.19 o -2 7 1 81.79 64.23 6.20 o -1 7 1 1685.92 1712.09 69.46 o 0 7 1 112.93 121.89 6.64 o 1 7 1 901.95 1136.92 59.52 o 2 7 1 975.12 1004.16 28.95 o 3 7 1 1406.19 1386.28 21.62 o 4 7 1 563.23 426.70 57.47 o 5 7 1 491.58 494.07 16.75 o 6 7 1 20.24 25.51 7.75 o 7 7 1 256.17 254.97 14.77 o -8 8 1 16.48 9.66 10.22 o -7 8 1 33.53 30.58 10.16 o -6 8 1 172.36 168.36 16.75 o -5 8 1 1444.05 1433.95 45.39 o -4 8 1 24.92 17.94 6.23 o -3 8 1 452.11 521.76 19.12 o -2 8 1 398.43 329.77 11.43 o -1 8 1 1005.87 876.93 147.12 o 0 8 1 907.27 852.19 87.23 o 1 8 1 860.86 863.12 19.64 o 2 8 1 3707.66 3814.72 114.28 o 3 8 1 117.23 147.79 10.11 o 4 8 1 383.66 392.61 15.95 o 5 8 1 164.31 150.12 11.00 o 6 8 1 271.44 264.27 13.89 o 7 8 1 0.96 0.90 7.09 o -7 9 1 32.52 38.88 10.42 o -6 9 1 3.84 6.42 7.17 o -5 9 1 317.96 311.74 13.89 o -4 9 1 48.50 39.39 7.45 o -3 9 1 411.56 472.32 14.28 o -2 9 1 799.54 873.39 62.39 o -1 9 1 3446.18 3359.06 48.00 o 0 9 1 31.57 35.30 10.06 o 1 9 1 302.25 301.66 11.65 o 2 9 1 1389.37 1433.81 35.73 o 3 9 1 962.33 991.79 20.02 o 4 9 1 240.83 231.49 12.46 o 5 9 1 25.30 23.56 7.14 o 6 9 1 6.33 -6.64 8.62 o 7 9 1 155.14 165.81 34.77 o -7 10 1 58.17 48.53 11.31 o -6 10 1 34.74 29.65 8.27 o -5 10 1 151.04 147.07 11.24 o -4 10 1 218.67 194.09 12.71 o -3 10 1 226.99 235.62 12.37 o -2 10 1 629.57 595.77 95.74 o -1 10 1 770.78 834.33 40.13 o 0 10 1 1.33 2.71 6.03 o 1 10 1 2070.98 2141.20 72.62 o 2 10 1 628.95 707.74 35.82 o 3 10 1 18.91 18.61 6.69 o 4 10 1 224.13 216.45 15.91 o 5 10 1 443.60 437.27 16.12 o 6 10 1 18.34 11.39 10.01 o -7 11 1 322.66 283.22 19.15 o -6 11 1 4.95 5.00 7.14 o -5 11 1 77.29 61.63 9.44 o -4 11 1 394.80 407.37 15.58 o -3 11 1 94.41 103.55 11.13 o -2 11 1 16.93 17.70 6.58 o -1 11 1 262.24 275.37 14.06 o 0 11 1 2387.88 2238.51 140.98 o 1 11 1 563.74 560.96 16.57 o 2 11 1 2.44 -5.80 5.80 o 3 11 1 792.51 822.93 20.07 o 4 11 1 23.39 23.14 7.86 o 5 11 1 245.47 241.76 18.88 o 6 11 1 42.06 47.74 18.46 o -7 12 1 37.28 43.17 11.48 o -6 12 1 209.99 201.98 13.57 o -5 12 1 41.98 49.36 8.93 o -4 12 1 1.01 -4.56 6.87 o -3 12 1 794.54 701.33 102.19 o -2 12 1 38.91 42.58 11.14 o -1 12 1 444.60 445.94 16.48 o 0 12 1 122.06 126.72 10.66 o 1 12 1 871.65 800.55 19.75 o 2 12 1 285.80 275.53 14.25 o 3 12 1 2.15 3.24 7.05 o 4 12 1 118.22 107.73 10.89 o 5 12 1 394.52 403.13 23.21 o 6 12 1 23.25 16.97 16.92 o -6 13 1 35.93 42.97 9.50 o -5 13 1 67.58 59.17 9.65 o -4 13 1 450.16 450.82 20.24 o -3 13 1 408.65 417.10 20.50 o -2 13 1 0.28 -2.04 7.17 o -1 13 1 9.95 10.96 7.09 o 0 13 1 257.92 256.93 18.03 o 1 13 1 9.92 7.86 8.30 o 2 13 1 8.69 -0.62 7.58 o 3 13 1 25.36 41.81 9.12 o 4 13 1 885.21 847.07 29.21 o 5 13 1 172.59 163.75 12.94 o 6 13 1 34.54 21.91 11.49 o -6 14 1 182.11 184.22 14.54 o -5 14 1 60.06 52.47 10.19 o -4 14 1 171.65 171.26 22.52 o -3 14 1 433.47 422.45 17.96 o -2 14 1 14.30 6.11 7.24 o -1 14 1 198.37 213.55 14.18 o 0 14 1 1657.67 1590.87 36.93 o 1 14 1 1436.12 1398.07 34.25 o 2 14 1 3.28 -2.68 8.51 o 3 14 1 109.16 92.85 11.22 o 4 14 1 64.94 61.69 10.35 o 5 14 1 7.88 6.26 8.40 o -6 15 1 57.12 54.83 19.39 o -5 15 1 7.37 7.43 8.76 o -4 15 1 4.09 1.18 8.65 o -3 15 1 488.89 458.95 18.62 o -2 15 1 193.28 188.96 14.00 o -1 15 1 356.84 328.29 22.11 o 0 15 1 195.19 191.57 16.97 o 1 15 1 57.38 70.63 16.92 o 2 15 1 6.87 10.04 8.73 o 3 15 1 25.00 32.95 9.71 o 4 15 1 1.23 6.34 8.51 o 5 15 1 0.38 -4.58 8.06 o -5 16 1 12.83 16.17 9.42 o -4 16 1 44.86 35.39 9.95 o -3 16 1 0.07 -1.42 8.03 o -2 16 1 241.50 251.78 15.76 o -1 16 1 507.74 522.60 29.61 o 0 16 1 276.17 270.29 20.31 o 1 16 1 536.60 513.66 24.08 o 2 16 1 86.57 84.94 14.14 o 3 16 1 33.76 31.29 10.17 o 4 16 1 232.68 261.65 17.75 o -5 17 1 1.05 5.42 9.95 o -4 17 1 115.68 119.15 16.89 o -3 17 1 378.77 430.83 28.00 o -2 17 1 48.43 47.15 10.68 o -1 17 1 230.11 239.85 39.08 o 0 17 1 9.72 16.73 11.04 o 1 17 1 163.74 155.11 17.54 o 2 17 1 306.71 280.60 22.16 o 3 17 1 37.95 38.87 13.27 o 4 17 1 104.00 107.26 13.30 o -4 18 1 16.38 19.12 11.09 o -3 18 1 41.65 43.43 11.05 o -2 18 1 297.55 304.00 31.04 o -1 18 1 22.91 24.05 11.73 o 0 18 1 0.05 -6.22 10.42 o 1 18 1 8.24 7.08 11.31 o 2 18 1 498.18 528.81 48.93 o 3 18 1 73.63 90.10 16.32 o -3 19 1 207.53 211.33 18.66 o -2 19 1 130.39 128.26 16.82 o -1 19 1 79.90 86.65 14.54 o 0 19 1 60.46 69.50 13.23 o 1 19 1 14.18 18.46 11.04 o 2 19 1 14.53 7.51 13.03 o 3 19 1 39.10 21.98 23.69 o -2 20 1 2.92 9.03 11.73 o -1 20 1 6.92 6.75 11.09 o 0 20 1 0.65 1.82 9.78 o 1 20 1 20.45 20.66 11.53 o 2 20 1 9.04 -0.23 13.54 o -9 0 2 994.39 962.57 44.31 o -8 0 2 530.32 566.22 32.00 o -7 0 2 196.00 214.18 23.39 o -6 0 2 5591.78 5636.06 112.01 o -5 0 2 4059.24 4225.70 64.01 o -4 0 2 82.46 101.55 11.69 o -3 0 2 5611.36 5681.86 56.62 o -2 0 2 14528.15 14361.08 199.71 o 0 0 2 6265.37 6978.00 59.70 o 1 0 2 31579.89 33615.52 359.73 o 2 0 2 14792.86 15102.91 537.91 o 3 0 2 8190.32 8863.14 88.63 o 4 0 2 59.39 35.70 12.31 o 5 0 2 2008.26 1177.36 43.70 o 6 0 2 523.99 577.29 35.08 o 7 0 2 1.48 -11.08 13.54 o -9 1 2 171.29 145.03 16.28 o -8 1 2 198.85 208.48 16.72 o -7 1 2 1560.29 1505.86 45.24 o -6 1 2 1359.24 1370.59 22.81 o -5 1 2 1127.74 1133.19 19.29 o -4 1 2 3306.06 3281.82 51.70 o -3 1 2 257.95 268.82 9.78 o -2 1 2 8456.98 8165.66 38.19 o -1 1 2 19063.05 18656.84 143.40 o 0 1 2 305.33 387.02 8.91 o 1 1 2 39999.91 38327.92 270.12 o 2 1 2 48.56 74.29 8.49 o 3 1 2 1417.53 1346.89 13.88 o 4 1 2 5046.13 4822.69 80.01 o 5 1 2 2217.92 2211.39 41.77 o 6 1 2 1153.59 1165.05 47.39 o 7 1 2 500.37 519.94 27.08 o -9 2 2 599.47 667.18 22.14 o -8 2 2 662.36 702.00 37.08 o -7 2 2 101.05 89.98 11.73 o -6 2 2 2640.06 2567.08 30.79 o -5 2 2 1308.81 1198.76 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