#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:38:41 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180794 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/25/2012565.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_2012565_Fobs loop_ _publ_author_name 'Zhu, Miaoli' 'Lu, Liping' 'Jin, Xianglin' 'Yang, Pin' _publ_section_title ; Trichloro(1,1-dimethylbiguanidium-\kN^3^)zinc(II) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m158 _journal_page_last m159 _journal_volume 58 _journal_year 2002 _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 113.240 _cell_angle_gamma 90.000 _cell_length_a 12.5040 _cell_length_b 7.5170 _cell_length_c 13.0890 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file de1178Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' J278 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 179.85 _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 4 0 0 3129.07 3170.98 20.51 o 5 0 0 8955.52 8749.24 45.90 o 6 0 0 2024.46 2005.91 22.46 o 7 0 0 10192.67 10052.01 77.15 o 8 0 0 1480.48 1498.08 33.20 o 9 0 0 2953.68 2888.74 63.48 o 10 0 0 663.23 650.41 28.32 o 11 0 0 1570.13 1515.66 41.99 o 12 0 0 2877.86 2974.68 64.45 o 13 0 0 20.30 40.04 25.39 o 14 0 0 388.86 396.49 29.30 o 1 1 0 12527.79 11808.89 63.48 o 2 1 0 3041.86 3010.82 32.23 o 3 1 0 44.24 69.34 8.79 o 4 1 0 41.42 39.06 6.84 o 5 1 0 11.37 16.60 7.81 o 6 1 0 15139.98 14668.34 127.93 o 7 1 0 127.87 127.93 7.81 o 8 1 0 2907.98 2967.85 49.81 o 9 1 0 40.36 45.90 17.58 o 10 1 0 751.12 719.74 45.90 o 11 1 0 1835.89 1835.01 112.31 o 12 1 0 67.08 48.83 19.53 o 13 1 0 1707.88 1811.57 50.78 o 14 1 0 284.15 260.75 36.13 o 0 2 0 5112.42 4879.03 36.13 o 1 2 0 82.77 100.59 10.74 o 2 2 0 1690.97 1702.19 21.48 o 3 2 0 1112.44 1124.05 22.46 o 4 2 0 194.21 171.88 12.70 o 5 2 0 414.19 430.67 10.74 o 6 2 0 24.64 51.76 8.79 o 7 2 0 1216.10 1129.91 31.25 o 8 2 0 203.96 227.54 21.48 o 9 2 0 288.79 271.49 26.37 o 10 2 0 209.06 216.80 15.63 o 11 2 0 350.10 351.57 21.48 o 12 2 0 30.02 44.92 23.44 o 13 2 0 12.39 26.37 20.51 o 14 2 0 631.12 737.32 41.02 o 1 3 0 78.56 85.94 8.79 o 2 3 0 735.11 695.33 17.58 o 3 3 0 104.42 91.80 13.67 o 5 3 0 24.09 17.58 11.72 o 6 3 0 6621.19 6640.79 32.23 o 7 3 0 2974.55 2838.94 35.16 o 8 3 0 4.27 7.81 14.65 o 9 3 0 0.29 1.95 19.53 o 10 3 0 1215.32 1210.97 31.25 o 11 3 0 1779.39 1791.06 33.20 o 12 3 0 122.21 96.68 28.32 o 13 3 0 1104.90 1090.85 48.83 o 14 3 0 63.27 69.34 32.23 o 0 4 0 18773.34 16748.47 179.69 o 1 4 0 803.30 765.64 41.99 o 2 4 0 4283.42 4148.54 62.50 o 3 4 0 968.02 1055.69 27.34 o 4 4 0 5305.26 5240.37 94.73 o 5 4 0 8403.79 8259.97 97.66 o 6 4 0 137.68 112.31 24.41 o 7 4 0 4175.50 4022.56 69.34 o 8 4 0 136.82 160.16 13.67 o 9 4 0 1748.42 1683.64 30.27 o 10 4 0 422.73 409.19 26.37 o 11 4 0 927.81 849.63 51.76 o 12 4 0 1808.89 1733.44 51.76 o 13 4 0 44.34 68.36 24.41 o 1 5 0 16381.09 15350.97 251.96 o 2 5 0 6.82 13.67 12.70 o 3 5 0 5061.29 4884.89 75.20 o 4 5 0 1325.43 1293.98 23.44 o 5 5 0 113.85 116.21 15.63 o 6 5 0 5437.46 5277.48 59.57 o 7 5 0 675.64 699.24 19.53 o 8 5 0 2630.45 2637.76 58.60 o 9 5 0 958.85 676.77 153.32 o 10 5 0 847.82 822.29 17.58 o 11 5 0 298.28 335.95 26.37 o 12 5 0 76.91 60.55 34.18 o 0 6 0 7.14 27.34 21.48 o 1 6 0 1755.16 1676.80 52.74 o 2 6 0 351.16 347.66 17.58 o 3 6 0 41.94 39.06 20.51 o 4 6 0 928.57 917.99 41.02 o 5 6 0 1454.48 1419.96 33.20 o 6 6 0 348.78 333.02 34.18 o 7 6 0 1327.18 1376.99 41.99 o 8 6 0 38.37 42.97 22.46 o 9 6 0 463.11 442.39 35.16 o 10 6 0 742.15 695.33 52.74 o 11 6 0 45.76 18.56 31.25 o 1 7 0 229.36 213.87 16.60 o 2 7 0 1086.46 1137.72 24.41 o 3 7 0 262.74 265.63 27.34 o 4 7 0 33.77 14.65 23.44 o 5 7 0 225.30 250.98 27.34 o 6 7 0 158.31 159.18 33.20 o 7 7 0 224.53 231.45 18.56 o 8 7 0 82.23 73.24 35.16 o 9 7 0 31.95 30.27 32.23 o 10 7 0 468.68 477.55 40.04 o 0 8 0 1135.45 1092.80 28.32 o 1 8 0 163.28 155.28 23.44 o 2 8 0 34.37 44.92 20.51 o 3 8 0 206.45 208.01 29.30 o 4 8 0 65.40 99.61 39.06 o 5 8 0 1108.30 1095.73 73.24 o 6 8 0 1.85 14.65 25.39 o 7 8 0 896.02 907.25 32.23 o 8 8 0 203.91 192.39 26.37 o 1 9 0 3616.04 3559.66 96.68 o 2 9 0 42.75 128.91 35.16 o 3 9 0 2352.87 2409.24 54.69 o 4 9 0 324.90 321.30 59.57 o 5 9 0 422.09 424.82 32.23 o -15 1 1 330.46 347.66 31.25 o -14 1 1 245.56 273.44 38.09 o -13 1 1 1063.45 1085.96 45.90 o -12 1 1 503.06 460.95 46.88 o -11 1 1 222.72 219.73 16.60 o -10 1 1 150.26 173.83 13.67 o -9 1 1 1762.00 1765.67 45.90 o -8 1 1 373.65 379.89 13.67 o -7 1 1 94.44 99.61 7.81 o -6 1 1 1308.64 1256.87 20.51 o -5 1 1 4644.30 4634.88 17.58 o -4 1 1 11571.15 11626.27 151.37 o -3 1 1 821.07 802.75 14.65 o -2 1 1 2211.18 2148.49 23.44 o -1 1 1 3609.77 3787.20 63.48 o 0 1 1 161.53 136.72 7.81 o 1 1 1 912.94 983.42 6.84 o 2 1 1 9323.09 9120.35 72.27 o 3 1 1 608.38 593.76 6.84 o 4 1 1 13179.90 12579.42 83.99 o 5 1 1 2720.89 2800.85 12.70 o 6 1 1 12981.52 12691.72 80.08 o 7 1 1 12.23 34.18 10.74 o 8 1 1 24.33 50.78 20.51 o 9 1 1 731.79 740.25 14.65 o 10 1 1 869.03 870.14 31.25 o 11 1 1 574.20 556.65 55.67 o 12 1 1 25.37 6.84 23.44 o 13 1 1 85.08 103.52 22.46 o 14 1 1 126.89 125.98 19.53 o -14 2 1 699.74 690.45 41.99 o -13 2 1 11.20 10.74 23.44 o -12 2 1 1697.66 1641.64 76.17 o -11 2 1 3865.21 3805.76 128.91 o -10 2 1 976.38 1004.91 38.09 o -9 2 1 5702.69 5707.17 56.64 o -8 2 1 129.97 134.77 13.67 o -7 2 1 12233.54 11507.12 176.76 o -6 2 1 8.91 15.63 17.58 o -5 2 1 6515.25 6181.80 79.10 o -4 2 1 1575.71 1523.48 18.56 o -3 2 1 2.22 9.77 6.84 o -2 2 1 5191.17 4878.05 65.43 o -1 2 1 5191.06 5099.74 81.06 o 1 2 1 1523.28 1579.14 25.39 o 2 2 1 1110.89 1212.92 21.48 o 3 2 1 835.90 944.36 16.60 o 4 2 1 1116.06 1190.46 24.41 o 5 2 1 9830.15 9112.53 200.20 o 6 2 1 210.71 193.36 17.58 o 7 2 1 3133.88 2956.13 25.39 o 8 2 1 110.83 125.00 16.60 o 9 2 1 289.72 306.65 21.48 o 10 2 1 570.47 581.07 36.13 o 11 2 1 47.79 75.20 33.20 o 12 2 1 3499.51 3627.04 86.92 o 13 2 1 1.19 33.20 41.99 o 14 2 1 214.36 213.87 39.06 o -14 3 1 49.64 39.06 41.02 o -13 3 1 460.12 462.90 33.20 o -12 3 1 433.23 420.91 33.20 o -11 3 1 103.04 108.40 24.41 o -10 3 1 2136.96 2145.56 23.44 o -9 3 1 452.82 483.41 23.44 o -8 3 1 3856.31 3833.10 24.41 o -7 3 1 104.81 117.19 31.25 o -6 3 1 5953.62 5879.05 66.41 o -5 3 1 46.00 33.20 14.65 o -4 3 1 95.98 87.89 12.70 o -3 3 1 3168.72 2960.03 51.76 o -2 3 1 104.08 149.42 22.46 o -1 3 1 15438.31 14069.69 139.65 o 0 3 1 133.20 127.93 10.74 o 1 3 1 9636.26 8992.41 68.36 o 2 3 1 303.09 363.29 18.56 o 3 3 1 198.41 204.11 14.65 o 4 3 1 769.75 671.89 19.53 o 5 3 1 23.37 26.37 12.70 o 6 3 1 9225.42 9146.71 98.64 o 7 3 1 40.57 16.60 14.65 o 8 3 1 780.48 785.18 14.65 o 9 3 1 30.53 44.92 16.60 o 10 3 1 49.38 37.11 20.51 o 11 3 1 2643.14 2621.16 23.44 o 12 3 1 47.08 82.03 36.13 o 13 3 1 881.85 854.51 37.11 o -13 4 1 39.80 19.53 35.16 o -12 4 1 0.36 13.67 35.16 o -11 4 1 698.79 692.40 26.37 o -10 4 1 3.94 11.72 21.48 o -9 4 1 208.31 179.69 13.67 o -8 4 1 332.14 305.67 20.51 o -7 4 1 8.15 -1.95 15.63 o -6 4 1 140.91 163.09 21.48 o -5 4 1 254.67 246.10 22.46 o -4 4 1 216.23 224.61 19.53 o -3 4 1 1165.53 1129.91 24.41 o -2 4 1 3118.96 2818.43 64.45 o -1 4 1 1424.16 1282.26 21.48 o 0 4 1 1230.03 1161.16 35.16 o 1 4 1 13.14 19.53 10.74 o 2 4 1 1585.62 1546.91 26.37 o 3 4 1 6155.38 6008.94 64.45 o 4 4 1 2.04 -1.95 14.65 o 5 4 1 2598.52 2541.08 28.32 o 6 4 1 946.45 961.94 26.37 o 7 4 1 886.18 858.42 25.39 o 8 4 1 443.49 497.08 14.65 o 9 4 1 91.03 94.73 35.16 o 10 4 1 40.21 44.92 19.53 o 11 4 1 4.68 -7.81 22.46 o 12 4 1 162.11 165.04 19.53 o 13 4 1 414.26 399.42 22.46 o -13 5 1 2.20 -8.79 49.81 o -12 5 1 14.66 6.84 24.41 o -11 5 1 236.98 241.22 30.27 o -10 5 1 170.42 152.35 27.34 o -9 5 1 99.74 92.78 23.44 o -8 5 1 617.19 610.37 28.32 o -7 5 1 3.24 16.60 13.67 o -6 5 1 184.84 176.76 27.34 o -5 5 1 1817.51 1779.34 24.41 o -4 5 1 1293.14 1307.65 45.90 o -3 5 1 258.92 276.37 14.65 o -2 5 1 0.25 3.91 9.77 o -1 5 1 1168.36 1103.54 34.18 o 0 5 1 1410.06 1399.45 33.20 o 1 5 1 1738.41 1677.78 24.41 o 2 5 1 546.38 497.08 20.51 o 3 5 1 847.99 861.35 21.48 o 4 5 1 69.89 70.31 9.77 o 5 5 1 814.58 782.25 38.09 o 6 5 1 2231.15 2238.34 31.25 o 7 5 1 382.61 358.41 35.16 o 8 5 1 22.73 16.60 21.48 o 9 5 1 350.15 349.62 30.27 o 10 5 1 572.65 581.07 19.53 o 11 5 1 169.50 167.97 35.16 o 12 5 1 0.43 -15.63 25.39 o -12 6 1 725.71 683.61 36.13 o -11 6 1 383.84 374.03 33.20 o -10 6 1 7.57 -11.72 22.46 o -9 6 1 798.55 798.85 44.92 o -8 6 1 5.06 19.53 29.30 o -7 6 1 1004.95 1062.53 30.27 o -6 6 1 547.58 547.87 46.88 o -5 6 1 129.38 156.25 17.58 o -4 6 1 897.49 876.98 31.25 o -3 6 1 124.47 124.03 14.65 o -2 6 1 691.98 679.70 23.44 o -1 6 1 210.13 178.72 26.37 o 0 6 1 4400.67 4360.46 70.31 o 1 6 1 479.81 463.88 23.44 o 2 6 1 495.87 497.08 14.65 o 3 6 1 1067.13 1034.21 14.65 o 4 6 1 1443.63 1395.54 31.25 o 5 6 1 3867.60 3853.61 81.06 o 6 6 1 0.03 -5.86 19.53 o 7 6 1 536.89 549.82 30.27 o 8 6 1 0.92 0.98 22.46 o 9 6 1 138.64 164.07 19.53 o 10 6 1 44.19 80.08 25.39 o 11 6 1 152.77 149.42 26.37 o -10 7 1 1318.31 1327.18 70.31 o -9 7 1 85.74 116.21 26.37 o -8 7 1 4224.79 4190.53 104.49 o -7 7 1 3.01 40.04 31.25 o -6 7 1 2649.12 2645.57 62.50 o -5 7 1 10.65 19.53 23.44 o -4 7 1 861.85 873.07 92.78 o -3 7 1 2715.73 2746.16 63.48 o -2 7 1 510.85 510.75 27.34 o -1 7 1 2540.76 2534.24 40.04 o 0 7 1 453.00 434.58 27.34 o 1 7 1 484.06 474.62 23.44 o 2 7 1 40.00 34.18 32.23 o 3 7 1 9.31 -5.86 19.53 o 4 7 1 634.55 657.24 33.20 o 5 7 1 73.56 36.13 29.30 o 6 7 1 1401.47 1399.45 33.20 o 7 7 1 6.94 17.58 27.34 o 8 7 1 610.66 549.82 53.71 o 9 7 1 352.99 324.23 27.34 o -8 8 1 192.49 162.11 29.30 o -7 8 1 185.54 195.32 25.39 o -6 8 1 13.43 17.58 23.44 o -5 8 1 122.39 98.64 19.53 o -4 8 1 218.26 250.01 31.25 o -3 8 1 7.17 11.72 21.48 o -2 8 1 3251.87 3333.09 79.10 o -1 8 1 935.30 947.29 32.23 o 0 8 1 850.45 880.88 35.16 o 1 8 1 38.81 14.65 26.37 o 2 8 1 395.55 426.77 26.37 o 3 8 1 1254.98 1262.73 33.20 o 4 8 1 101.34 77.15 50.78 o 5 8 1 1051.11 1092.80 26.37 o 6 8 1 305.70 328.13 27.34 o 7 8 1 1439.32 1460.00 41.02 o 8 8 1 103.79 82.03 37.11 o -6 9 1 85.62 53.71 46.88 o -5 9 1 168.35 177.74 25.39 o -4 9 1 0.36 21.48 37.11 o -3 9 1 166.53 192.39 30.27 o -2 9 1 384.15 436.53 43.95 o -1 9 1 50.57 86.92 40.04 o 0 9 1 12.58 11.72 40.04 o 1 9 1 115.69 104.49 24.41 o 2 9 1 7.49 -11.72 26.37 o 3 9 1 3.12 -24.41 28.32 o 4 9 1 270.06 282.23 42.97 o 5 9 1 86.40 82.03 31.25 o -15 0 2 355.02 351.57 41.02 o -14 0 2 149.84 145.51 20.51 o -13 0 2 109.54 125.00 22.46 o -12 0 2 86.67 91.80 29.30 o -11 0 2 6329.70 6515.79 54.69 o -10 0 2 1329.65 1254.91 44.92 o -9 0 2 3702.46 3738.37 44.92 o -8 0 2 2509.23 2501.04 43.95 o -7 0 2 5830.73 5786.28 53.71 o -6 0 2 2816.11 2811.59 23.44 o -4 0 2 21769.32 21515.19 236.33 o -3 0 2 29983.62 29473.39 447.28 o -2 0 2 11819.33 11767.87 76.17 o -1 0 2 10983.06 10382.10 269.54 o 0 0 2 14768.81 14239.61 39.06 o 1 0 2 7202.15 7652.54 22.46 o 3 0 2 8746.57 8727.76 39.06 o 4 0 2 5071.34 5023.56 29.30 o 5 0 2 31373.76 28632.55 114.26 o 6 0 2 2600.32 2830.15 28.32 o 7 0 2 4306.38 4236.43 17.58 o 8 0 2 670.14 705.10 9.77 o 9 0 2 1331.03 1313.51 41.99 o 10 0 2 2791.41 2905.35 44.92 o 11 0 2 303.25 329.11 17.58 o 12 0 2 3984.94 3954.20 38.09 o 13 0 2 29.74 45.90 39.06 o 14 0 2 6.75 33.20 92.78 o -15 1 2 242.56 245.12 28.32 o -14 1 2 16.43 11.72 39.06 o -13 1 2 235.86 249.03 43.95 o -12 1 2 1028.14 964.87 68.36 o -11 1 2 308.06 317.39 14.65 o -10 1 2 3773.41 3930.76 63.48 o -9 1 2 2120.74 2117.24 39.06 o -8 1 2 3601.57 3483.49 53.71 o -7 1 2 7.02 19.53 16.60 o -6 1 2 4426.63 4319.44 61.52 o -5 1 2 8363.41 8611.54 162.11 o -4 1 2 2009.96 2155.33 30.27 o -3 1 2 18196.36 17459.42 84.96 o -1 1 2 8175.51 8064.66 92.78 o 0 1 2 771.84 734.39 11.72 o 1 1 2 69.54 70.31 9.77 o 2 1 2 1529.46 1593.79 24.41 o 3 1 2 26.25 30.27 5.86 o 4 1 2 8727.20 8726.78 103.52 o 5 1 2 1.92 1.95 5.86 o 6 1 2 4884.22 4981.57 36.13 o 7 1 2 129.39 127.93 10.74 o 8 1 2 316.77 329.11 16.60 o 9 1 2 604.43 606.46 24.41 o 10 1 2 138.43 126.96 27.34 o 11 1 2 4908.70 5107.55 97.66 o 12 1 2 102.16 87.89 26.37 o 13 1 2 409.85 425.79 26.37 o -15 2 2 23.49 20.51 51.76 o -14 2 2 388.65 385.75 41.99 o -13 2 2 20.21 6.84 17.58 o -12 2 2 2.02 -4.88 19.53 o -11 2 2 6.90 3.91 18.56 o -10 2 2 433.92 449.23 15.63 o -9 2 2 435.41 425.79 24.41 o -8 2 2 1035.69 1109.40 19.53 o -7 2 2 52.86 54.69 14.65 o -6 2 2 8.03 12.70 10.74 o -5 2 2 1004.38 1042.02 14.65 o -4 2 2 1142.69 1186.55 13.67 o -3 2 2 302.48 323.25 10.74 o -2 2 2 4983.56 4875.12 35.16 o -1 2 2 2168.58 2091.85 21.48 o 0 2 2 114.80 122.07 3.91 o 1 2 2 3509.33 3588.96 29.30 o 2 2 2 679.19 723.65 10.74 o 3 2 2 3309.51 3643.65 42.97 o 4 2 2 499.47 521.50 25.39 o 5 2 2 219.48 245.12 16.60 o 6 2 2 368.78 376.96 13.67 o 7 2 2 288.42 288.09 12.70 o 8 2 2 42.91 50.78 10.74 o 9 2 2 89.80 71.29 24.41 o 10 2 2 277.11 306.65 24.41 o 11 2 2 1.74 8.79 17.58 o 12 2 2 196.41 225.59 44.92 o 13 2 2 4.19 8.79 22.46 o -14 3 2 69.01 47.85 37.11 o -13 3 2 27.43 36.13 19.53 o -12 3 2 631.54 643.57 17.58 o -11 3 2 59.51 87.89 22.46 o -10 3 2 1550.77 1594.77 35.16 o -9 3 2 1093.77 1016.63 31.25 o -8 3 2 1369.98 1302.77 55.67 o -7 3 2 716.14 769.55 15.63 o -6 3 2 3492.99 3435.63 32.23 o -5 3 2 6312.86 6302.89 125.98 o -4 3 2 130.13 126.96 11.72 o -3 3 2 326.14 310.55 13.67 o -2 3 2 5964.25 5832.18 111.33 o -1 3 2 8568.01 8124.23 89.85 o 0 3 2 1922.72 1997.12 35.16 o 1 3 2 37.93 51.76 6.84 o 2 3 2 463.39 479.50 10.74 o 4 3 2 4.53 3.91 10.74 o 5 3 2 868.72 915.06 17.58 o 6 3 2 826.79 876.98 33.20 o 7 3 2 363.67 396.49 18.56 o 8 3 2 567.49 529.31 13.67 o 9 3 2 173.57 145.51 19.53 o 10 3 2 4.73 -3.91 21.48 o 11 3 2 2406.29 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