#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/19/2201977.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_2201977_Fobs loop_ _publ_author_name 'Zhu, Miaoli' 'Yang, Pin' 'Lu, Liping' _publ_section_title ; N-Phenethylbiguanidium tetrachlorozincate(II) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m91 _journal_page_last m94 _journal_volume 59 _journal_year 2003 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.6088 _cell_length_b 7.5837 _cell_length_c 34.7102 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file fl6012Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZP in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 172.25 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 5614.25 6262.50 57.51 o 4 0 0 363.25 348.90 24.64 o 8 0 0 9.02 33.14 22.53 o 1 1 0 20705.23 22136.77 252.28 o 2 1 0 4498.67 4660.20 39.77 o 3 1 0 4379.55 4598.45 47.44 o 4 1 0 3112.12 3006.11 71.44 o 5 1 0 278.04 305.63 22.86 o 6 1 0 1.36 15.98 13.31 o 7 1 0 129.99 146.23 29.24 o 0 2 0 20815.58 21793.60 183.74 o 1 2 0 996.24 957.71 28.24 o 2 2 0 0.86 5.53 6.43 o 3 2 0 4962.02 5390.19 54.91 o 4 2 0 1191.56 1097.82 35.09 o 5 2 0 197.51 195.99 26.69 o 6 2 0 1216.75 1186.25 60.21 o 7 2 0 458.81 427.21 44.84 o 1 3 0 3227.45 3303.98 61.64 o 2 3 0 3041.49 2970.70 48.65 o 3 3 0 10719.45 10850.41 167.42 o 4 3 0 3624.48 3776.06 61.42 o 5 3 0 215.09 225.27 29.20 o 6 3 0 244.61 254.63 33.82 o 7 3 0 50.84 64.93 21.89 o 0 4 0 11956.89 12815.92 192.66 o 1 4 0 10436.71 10870.84 127.12 o 2 4 0 121.81 102.96 13.03 o 3 4 0 3.91 9.16 6.63 o 4 4 0 286.68 285.38 21.24 o 5 4 0 2477.10 2403.74 80.56 o 6 4 0 167.53 194.73 30.54 o 7 4 0 1292.75 1282.69 75.53 o 1 5 0 6433.26 6115.67 106.61 o 2 5 0 449.54 394.60 23.82 o 3 5 0 539.68 509.61 27.21 o 4 5 0 3.22 16.15 11.35 o 5 5 0 1226.13 1296.76 62.40 o 6 5 0 674.78 711.55 50.97 o 0 6 0 946.25 922.85 62.53 o 1 6 0 262.69 305.29 31.59 o 2 6 0 1152.18 1192.93 43.04 o 3 6 0 372.10 390.75 27.01 o 4 6 0 2.54 17.94 13.08 o 5 6 0 72.00 102.70 24.75 o 6 6 0 97.96 134.31 28.71 o 1 7 0 2105.76 2062.57 59.88 o 2 7 0 295.52 348.85 29.06 o 3 7 0 1275.30 1255.80 49.14 o 4 7 0 0.70 9.77 13.40 o 5 7 0 607.74 656.84 57.09 o 0 8 0 850.10 846.23 70.89 o 1 8 0 1693.35 1639.25 57.11 o 2 8 0 645.28 646.54 37.46 o 3 8 0 57.60 52.48 17.46 o 1 9 0 115.28 169.66 42.25 o 1 0 1 5492.81 6263.00 31.14 o 2 0 1 6706.43 7218.02 36.80 o 3 0 1 1520.54 1470.96 19.35 o 4 0 1 443.76 431.81 15.10 o 5 0 1 779.90 800.80 28.34 o 6 0 1 308.34 297.40 26.76 o 7 0 1 2870.78 2782.66 156.23 o 8 0 1 3.37 30.86 16.36 o -7 1 1 156.11 168.83 30.02 o -6 1 1 1196.53 1139.60 57.79 o -5 1 1 58.82 61.23 12.89 o -4 1 1 5.33 14.76 5.17 o -3 1 1 3656.76 3773.61 36.11 o -2 1 1 2549.41 2622.95 25.56 o -1 1 1 5964.85 5991.74 57.15 o 0 1 1 294.37 239.29 13.80 o 1 1 1 6106.39 6133.52 52.39 o 2 1 1 2837.96 2891.84 32.81 o 3 1 1 3807.58 3936.32 40.22 o 4 1 1 37.18 40.68 7.03 o 5 1 1 61.61 66.72 12.89 o 6 1 1 1231.95 1135.57 56.85 o 7 1 1 202.82 222.59 34.03 o -7 2 1 128.29 140.17 53.75 o -6 2 1 509.36 491.75 39.69 o -5 2 1 1907.11 1932.02 52.07 o -4 2 1 115.98 100.84 13.87 o -3 2 1 353.46 324.01 16.18 o -2 2 1 861.10 799.49 22.47 o -1 2 1 1400.77 1404.90 34.69 o 0 2 1 5226.88 5281.95 62.38 o 1 2 1 1131.92 1131.14 24.65 o 2 2 1 1119.76 1095.60 26.12 o 3 2 1 405.50 397.33 15.86 o 4 2 1 130.21 145.14 12.68 o 5 2 1 1990.74 1955.92 75.30 o 6 2 1 405.43 424.35 41.52 o 7 2 1 112.68 99.40 25.72 o -7 3 1 27.55 25.29 23.75 o -6 3 1 1319.11 1424.96 68.05 o -5 3 1 65.29 84.30 20.52 o -4 3 1 1310.77 1316.58 40.93 o -3 3 1 3708.58 3669.11 52.17 o -2 3 1 743.02 745.71 40.94 o -1 3 1 800.03 788.02 55.44 o 0 3 1 6620.54 6531.31 87.83 o 1 3 1 818.45 759.67 31.27 o 2 3 1 602.10 622.66 23.03 o 3 3 1 3649.44 3700.31 49.68 o 4 3 1 1422.31 1402.08 33.79 o 5 3 1 119.96 134.40 23.40 o 6 3 1 1175.61 1204.30 89.95 o 7 3 1 34.08 58.93 25.30 o -7 4 1 683.27 742.70 111.87 o -6 4 1 1276.48 1308.54 65.79 o -5 4 1 608.63 622.40 42.73 o -4 4 1 97.68 122.74 16.38 o -3 4 1 509.45 457.31 24.06 o -2 4 1 220.90 215.33 17.50 o -1 4 1 3461.44 3464.09 72.49 o 0 4 1 16245.38 16986.45 278.15 o 1 4 1 3621.41 3743.23 74.71 o 2 4 1 148.41 174.39 16.36 o 3 4 1 667.52 663.04 28.48 o 4 4 1 117.75 137.03 16.28 o 5 4 1 526.29 512.14 38.54 o 6 4 1 1334.27 1407.39 80.79 o 7 4 1 651.73 719.82 92.43 o -6 5 1 378.36 459.82 45.84 o -5 5 1 142.75 159.76 27.25 o -4 5 1 614.15 534.07 47.46 o -3 5 1 2.30 19.37 8.10 o -2 5 1 1657.07 1491.62 79.15 o -1 5 1 1058.16 1084.41 45.97 o 0 5 1 1793.31 1749.90 62.06 o 1 5 1 1033.36 977.22 43.53 o 2 5 1 1963.50 1735.79 110.51 o 3 5 1 4.48 14.23 7.65 o 4 5 1 507.80 578.43 30.10 o 5 5 1 202.40 240.08 31.53 o 6 5 1 398.65 454.43 42.47 o -6 6 1 247.58 290.68 38.66 o -5 6 1 206.23 218.55 32.60 o -4 6 1 681.16 704.46 47.07 o -3 6 1 223.36 226.21 22.80 o -2 6 1 626.50 620.50 31.66 o -1 6 1 416.61 443.74 32.10 o 0 6 1 2823.94 2688.18 74.74 o 1 6 1 302.87 299.06 29.40 o 2 6 1 506.42 480.45 28.10 o 3 6 1 209.81 202.93 22.02 o 4 6 1 812.01 854.89 49.81 o 5 6 1 221.83 256.57 37.23 o 6 6 1 266.48 265.01 37.56 o -5 7 1 45.03 77.76 23.38 o -4 7 1 1303.21 1351.20 67.24 o -3 7 1 103.67 150.85 20.83 o -2 7 1 743.40 760.38 37.48 o -1 7 1 186.83 246.49 29.24 o 0 7 1 1.32 16.27 10.20 o 1 7 1 173.64 238.38 24.02 o 2 7 1 831.97 798.70 52.53 o 3 7 1 97.84 151.28 21.21 o 4 7 1 1259.98 1367.73 67.96 o 5 7 1 37.27 59.17 21.45 o -3 8 1 2.74 8.17 12.49 o -2 8 1 279.23 288.34 34.93 o -1 8 1 1259.53 1261.32 62.25 o 0 8 1 746.71 782.08 39.93 o 1 8 1 1132.97 1165.68 48.35 o 2 8 1 275.47 342.11 30.67 o 3 8 1 8.94 11.26 10.54 o -1 9 1 1067.04 1126.07 64.49 o 0 9 1 211.95 244.17 35.72 o 1 9 1 1107.05 1040.12 87.04 o 1 0 2 4941.15 5247.00 51.96 o 2 0 2 712.26 689.60 10.58 o 3 0 2 5536.04 5652.80 50.68 o 4 0 2 33.81 36.13 6.54 o 5 0 2 1721.32 1666.63 42.43 o 6 0 2 732.15 731.98 36.63 o 7 0 2 181.31 198.01 32.03 o -7 1 2 205.55 215.67 33.44 o -6 1 2 2774.77 2930.66 96.80 o -5 1 2 2369.93 2343.35 56.93 o -4 1 2 3234.36 3109.66 44.76 o -3 1 2 987.72 995.46 18.68 o -2 1 2 11204.09 12149.34 56.62 o -1 1 2 4315.26 4557.90 40.00 o 0 1 2 1285.01 1691.28 34.74 o 1 1 2 4540.98 4881.09 73.75 o 2 1 2 11819.79 12779.60 60.76 o 3 1 2 828.66 851.95 19.48 o 4 1 2 2980.79 2948.62 48.26 o 5 1 2 2288.75 2294.90 60.27 o 6 1 2 2905.25 2974.36 90.42 o 7 1 2 271.31 262.22 35.98 o -7 2 2 111.03 109.28 26.69 o -6 2 2 19.92 41.25 17.52 o -5 2 2 158.06 160.72 18.43 o -4 2 2 991.18 916.23 37.83 o -3 2 2 1361.16 1285.99 27.20 o -2 2 2 868.09 871.22 33.05 o -1 2 2 196.70 202.63 16.20 o 0 2 2 327.28 320.46 28.21 o 1 2 2 134.54 139.11 16.52 o 2 2 2 881.09 913.44 33.38 o 3 2 2 1186.24 1151.06 25.69 o 4 2 2 1160.26 1132.62 28.71 o 5 2 2 183.24 190.88 26.19 o 6 2 2 24.93 47.31 18.51 o 7 2 2 88.09 106.23 26.00 o -7 3 2 264.12 283.13 39.48 o -6 3 2 907.52 943.04 55.15 o -5 3 2 753.06 713.92 44.18 o -4 3 2 1463.17 1447.01 43.48 o -3 3 2 3007.46 2946.24 45.37 o -2 3 2 820.23 841.74 35.22 o -1 3 2 4764.96 4823.14 97.55 o 0 3 2 13938.79 14850.78 127.94 o 1 3 2 5238.94 5280.55 62.08 o 2 3 2 936.99 933.57 27.79 o 3 3 2 2859.71 2903.21 44.29 o 4 3 2 1469.17 1439.67 42.72 o 5 3 2 663.93 665.94 41.55 o 6 3 2 918.23 900.60 53.46 o 7 3 2 261.08 301.50 39.16 o -7 4 2 491.04 565.40 51.45 o -6 4 2 260.87 302.83 42.16 o -5 4 2 1955.90 1934.97 73.56 o -4 4 2 937.60 939.23 37.58 o -3 4 2 368.62 329.35 22.25 o -2 4 2 7663.65 7965.99 118.04 o -1 4 2 7162.87 7277.73 186.47 o 0 4 2 2552.63 2554.85 60.74 o 1 4 2 6883.45 6906.96 314.91 o 2 4 2 7812.85 7794.10 87.43 o 3 4 2 392.15 365.06 21.76 o 4 4 2 1051.09 1039.37 37.27 o 5 4 2 2029.98 2032.03 73.09 o 6 4 2 236.36 254.70 34.14 o 7 4 2 448.41 526.30 47.23 o -6 5 2 364.19 393.80 43.28 o -5 5 2 474.89 469.98 39.83 o -4 5 2 398.36 419.23 34.79 o -3 5 2 257.90 233.64 20.30 o -2 5 2 312.23 271.12 27.97 o -1 5 2 1581.38 1606.61 55.40 o 0 5 2 746.90 675.36 35.40 o 1 5 2 1822.89 1841.34 47.56 o 2 5 2 331.08 311.32 22.06 o 3 5 2 233.07 239.18 20.83 o 4 5 2 354.58 369.14 30.28 o 5 5 2 376.90 391.66 36.47 o 6 5 2 434.86 475.06 94.64 o -6 6 2 336.38 371.53 48.49 o -5 6 2 1257.45 1250.82 65.92 o -4 6 2 96.88 108.18 23.75 o -3 6 2 165.09 164.76 19.80 o -2 6 2 1097.83 1069.52 40.80 o -1 6 2 1472.10 1471.94 57.62 o 0 6 2 385.94 313.65 26.98 o 1 6 2 1483.01 1408.57 45.59 o 2 6 2 1056.64 1035.75 40.06 o 3 6 2 118.58 113.77 17.31 o 4 6 2 124.45 159.11 21.08 o 5 6 2 1274.11 1302.04 65.21 o 6 6 2 279.50 339.51 41.31 o -5 7 2 27.61 65.13 21.41 o -4 7 2 470.45 487.89 43.30 o -3 7 2 1210.17 1241.22 48.94 o -2 7 2 768.40 775.48 37.77 o -1 7 2 164.83 186.67 26.11 o 0 7 2 1342.19 1315.57 56.69 o 1 7 2 158.79 158.10 19.95 o 2 7 2 678.53 680.75 35.67 o 3 7 2 1133.67 1137.32 46.76 o 4 7 2 470.11 471.04 40.21 o 5 7 2 39.97 64.43 22.77 o -3 8 2 174.27 224.87 32.39 o -2 8 2 1285.35 1297.94 63.94 o -1 8 2 929.81 896.93 75.11 o 0 8 2 1.64 16.77 12.77 o 1 8 2 930.67 901.09 53.78 o 2 8 2 1309.36 1215.62 63.39 o 3 8 2 200.02 251.59 34.46 o -1 9 2 271.95 332.34 48.12 o 0 9 2 5.33 24.79 20.09 o 1 9 2 282.05 324.58 56.24 o 1 0 3 301.69 310.39 9.14 o 2 0 3 29668.99 31478.40 106.64 o 3 0 3 208.42 200.18 10.45 o 4 0 3 3573.35 3611.64 43.44 o 5 0 3 119.25 121.68 16.73 o 6 0 3 817.48 787.20 38.15 o 7 0 3 11.76 24.82 15.81 o -7 1 3 564.03 551.72 69.43 o -6 1 3 599.08 623.49 43.61 o -5 1 3 288.84 287.59 43.64 o -4 1 3 812.34 774.21 23.51 o -3 1 3 1519.17 1511.28 22.60 o -2 1 3 6826.44 7132.79 43.22 o -1 1 3 16414.31 16887.90 94.60 o 0 1 3 2719.68 2911.09 42.34 o 1 1 3 16594.45 17107.28 161.40 o 2 1 3 7033.58 7316.72 104.59 o 3 1 3 1565.42 1567.89 26.13 o 4 1 3 805.57 766.84 21.31 o 5 1 3 327.51 341.74 25.77 o 6 1 3 655.19 640.91 43.77 o 7 1 3 612.92 553.05 45.00 o -7 2 3 202.76 178.79 31.74 o -6 2 3 1128.31 1021.97 56.45 o -5 2 3 628.13 624.07 31.17 o -4 2 3 994.93 946.09 35.86 o -3 2 3 5337.35 5406.26 55.04 o -2 2 3 2935.29 2847.79 56.60 o -1 2 3 5367.41 5830.34 73.01 o 0 2 3 17566.94 18922.77 369.88 o 1 2 3 4989.40 5396.85 49.85 o 2 2 3 2749.80 2803.74 41.82 o 3 2 3 5541.25 5599.25 55.09 o 4 2 3 1109.01 1096.90 28.28 o 5 2 3 697.43 694.07 41.32 o 6 2 3 1097.03 1081.67 57.25 o 7 2 3 178.80 182.29 31.53 o -7 3 3 87.54 93.62 26.11 o -6 3 3 2215.49 2058.97 80.58 o -5 3 3 1163.86 1192.78 48.09 o -4 3 3 498.97 514.38 27.52 o -3 3 3 286.17 297.41 24.98 o -2 3 3 2838.91 2982.19 65.95 o -1 3 3 653.57 647.73 28.32 o 0 3 3 5552.60 5585.61 205.15 o 1 3 3 628.44 599.29 21.82 o 2 3 3 2804.08 2911.24 61.50 o 3 3 3 295.63 306.52 15.34 o 4 3 3 604.86 593.93 27.18 o 5 3 3 1169.43 1138.97 53.71 o 6 3 3 2033.62 2092.76 79.36 o 7 3 3 79.02 82.31 23.50 o -7 4 3 210.03 268.49 57.65 o -6 4 3 183.82 170.16 29.78 o -5 4 3 941.00 939.13 52.51 o -4 4 3 1109.51 1130.39 41.64 o -3 4 3 5832.81 5997.35 173.70 o -2 4 3 3392.13 3523.62 79.65 o -1 4 3 2075.70 1909.39 73.19 o 0 4 3 1360.66 1367.55 62.62 o 1 4 3 1954.88 1791.03 43.94 o 2 4 3 3412.88 3339.62 69.81 o 3 4 3 5955.49 6169.96 120.46 o 4 4 3 985.10 966.50 36.33 o 5 4 3 858.69 817.01 47.23 o 6 4 3 201.22 228.88 32.41 o 7 4 3 185.97 217.81 34.45 o -6 5 3 820.02 792.67 54.72 o -5 5 3 392.80 402.66 41.39 o -4 5 3 270.85 281.21 33.12 o -3 5 3 403.65 367.16 24.74 o -2 5 3 1107.11 1084.66 47.63 o -1 5 3 5505.40 5580.51 102.26 o 0 5 3 5849.84 5812.98 100.33 o 1 5 3 5732.85 5914.29 84.48 o 2 5 3 1052.54 1025.92 36.81 o 3 5 3 439.69 424.35 24.13 o 4 5 3 276.23 294.50 23.26 o 5 5 3 328.98 314.02 51.69 o 6 5 3 787.50 822.08 53.47 o -6 6 3 58.28 87.10 22.28 o -5 6 3 38.76 44.42 18.70 o -4 6 3 814.49 818.85 51.13 o -3 6 3 552.28 518.67 29.56 o -2 6 3 953.52 944.77 48.36 o -1 6 3 1808.41 1618.44 159.89 o 0 6 3 271.66 242.63 26.18 o 1 6 3 1833.17 1774.55 50.82 o 2 6 3 910.19 959.08 38.73 o 3 6 3 479.72 450.22 28.14 o 4 6 3 742.00 825.04 38.07 o 5 6 3 27.96 50.84 23.71 o 6 6 3 55.28 83.08 25.73 o -5 7 3 575.70 585.97 68.73 o -4 7 3 223.36 242.71 48.26 o -3 7 3 42.19 58.04 14.27 o -2 7 3 874.71 825.78 38.90 o -1 7 3 1754.22 1775.12 67.54 o 0 7 3 941.93 875.93 38.70 o 1 7 3 1749.90 1770.42 55.19 o 2 7 3 865.26 814.09 38.67 o 3 7 3 40.99 61.05 15.13 o 4 7 3 235.33 251.71 33.67 o 5 7 3 556.58 565.88 47.20 o -3 8 3 84.63 130.32 26.85 o -2 8 3 479.97 493.02 40.65 o -1 8 3 1480.71 1527.38 70.59 o 0 8 3 18.66 39.74 17.60 o 1 8 3 1459.53 1594.88 71.68 o 2 8 3 420.96 383.07 40.40 o 3 8 3 132.98 165.11 29.65 o -1 9 3 86.45 93.35 19.05 o 0 9 3 665.22 683.60 50.85 o 1 9 3 61.07 105.32 23.22 o 0 0 4 21564.38 21553.00 92.64 o 1 0 4 1478.67 1637.32 30.20 o 2 0 4 2155.02 2186.49 36.08 o 3 0 4 11908.33 12493.18 171.18 o 4 0 4 1094.99 1107.88 28.79 o 5 0 4 103.48 111.68 16.76 o 6 0 4 2038.22 1911.17 57.76 o 7 0 4 170.17 167.46 30.37 o -7 1 4 4.54 -2.36 11.34 o -6 1 4 1620.32 1502.49 51.88 o -5 1 4 2696.28 2577.46 60.81 o -4 1 4 262.00 230.26 24.04 o -3 1 4 2698.63 2677.73 29.39 o -2 1 4 2666.14 2731.75 46.87 o -1 1 4 6877.38 7404.91 45.34 o 0 1 4 10575.35 11340.43 115.45 o 1 1 4 6115.47 6461.29 77.36 o 2 1 4 2280.20 2343.77 25.36 o 3 1 4 2659.64 2681.00 33.77 o 4 1 4 342.42 337.51 14.98 o 5 1 4 2904.80 2851.15 63.98 o 6 1 4 1607.08 1508.10 52.61 o 7 1 4 4.87 14.53 14.70 o -7 2 4 245.73 228.06 35.21 o -6 2 4 812.38 676.63 46.74 o -5 2 4 87.30 118.72 17.04 o -4 2 4 3003.91 3053.78 48.87 o -3 2 4 3557.60 3673.77 72.09 o -2 2 4 1265.79 1208.35 29.33 o -1 2 4 6974.73 7598.16 85.21 o 0 2 4 10941.57 11878.84 86.85 o 1 2 4 7706.64 8481.14 101.64 o 2 2 4 1555.52 1520.99 30.86 o 3 2 4 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