#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213762.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_2213762_Fobs loop_ _publ_author_name 'Lin, Zhi-Dong' 'Zeng, Wen' _publ_section_title ; Bis(2-aminopyrimidine-\kN^1^)dichloridozinc(II) ; _journal_coeditor_code FJ2016 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1597 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.012 _cell_angle_gamma 90.000 _cell_length_a 10.7444 _cell_length_b 13.4540 _cell_length_c 8.8058 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file fj2016Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070410am in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.68 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2 0 0 3440.58 3144.20 106.73 o 4 0 0 245.64 445.16 23.48 o 6 0 0 1166.25 837.55 40.72 o 8 0 0 6663.88 5565.21 203.60 o 10 0 0 268.63 344.77 35.52 o 12 0 0 4.18 -8.19 30.81 o 1 1 0 1549.05 1145.96 30.09 o 3 1 0 2543.75 2813.33 60.86 o 5 1 0 318.44 314.19 13.30 o 7 1 0 432.81 437.87 25.27 o 9 1 0 380.99 384.45 23.41 o 11 1 0 1.27 26.38 15.35 o 13 1 0 33.50 53.60 37.22 o 0 2 0 21793.98 20287.41 673.79 o 2 2 0 14501.10 14320.04 448.52 o 4 2 0 3062.23 2738.22 80.67 o 6 2 0 2633.44 2213.00 58.07 o 8 2 0 3449.99 3040.50 81.01 o 10 2 0 919.83 864.42 55.30 o 12 2 0 120.04 188.68 55.77 o 1 3 0 35.76 21.54 2.75 o 3 3 0 3574.87 4042.63 111.63 o 5 3 0 14.47 24.11 7.31 o 7 3 0 3372.81 3097.36 73.58 o 9 3 0 197.13 204.19 25.82 o 11 3 0 32.03 30.66 22.26 o 13 3 0 40.46 20.13 38.58 o 0 4 0 25009.69 23223.31 768.66 o 2 4 0 7269.97 6451.07 132.60 o 4 4 0 18771.61 17369.86 293.28 o 6 4 0 5262.48 4754.90 108.05 o 8 4 0 653.86 699.43 35.29 o 10 4 0 1002.11 1002.68 58.75 o 12 4 0 710.47 776.49 106.23 o 1 5 0 1531.84 1397.09 34.43 o 3 5 0 829.95 678.14 31.90 o 5 5 0 23.13 34.68 5.39 o 7 5 0 283.92 379.41 37.89 o 9 5 0 176.16 205.73 30.64 o 11 5 0 14.50 79.02 27.14 o 13 5 0 30.54 6.50 25.85 o 0 6 0 262.45 118.58 18.35 o 2 6 0 3033.91 2613.03 57.20 o 4 6 0 11805.80 10611.79 198.37 o 6 6 0 3759.10 3437.62 71.44 o 8 6 0 13.39 27.56 16.12 o 10 6 0 351.47 423.82 42.87 o 12 6 0 581.79 744.78 95.68 o 1 7 0 3.02 16.85 5.14 o 3 7 0 4165.24 3928.31 78.84 o 5 7 0 1189.38 1102.51 28.89 o 7 7 0 1595.12 1555.88 61.74 o 9 7 0 11.49 -17.86 18.35 o 11 7 0 72.73 67.41 24.41 o 0 8 0 5148.13 4409.05 126.95 o 2 8 0 6839.63 5863.86 129.58 o 4 8 0 1411.34 1259.27 31.71 o 6 8 0 1148.38 1028.13 40.12 o 8 8 0 67.11 70.32 22.36 o 10 8 0 309.44 427.23 54.55 o 12 8 0 63.41 84.70 35.83 o 1 9 0 4.05 14.57 7.32 o 3 9 0 158.88 187.39 25.76 o 5 9 0 514.67 532.77 30.36 o 7 9 0 30.95 48.09 20.12 o 9 9 0 91.31 143.66 58.71 o 11 9 0 169.83 226.89 33.26 o 0 10 0 6095.84 5558.07 202.06 o 2 10 0 1673.77 1468.14 41.91 o 4 10 0 19.56 26.37 14.40 o 6 10 0 298.15 332.23 31.24 o 8 10 0 1543.96 1643.15 78.01 o 10 10 0 105.59 199.70 32.75 o 1 11 0 416.97 391.36 22.90 o 3 11 0 115.06 111.21 13.35 o 5 11 0 21.87 4.12 16.47 o 7 11 0 593.27 634.66 52.74 o 9 11 0 163.08 227.12 36.33 o 0 12 0 2289.21 1947.59 87.46 o 2 12 0 66.62 83.52 15.41 o 4 12 0 103.80 151.34 30.36 o 6 12 0 317.99 384.57 48.99 o 8 12 0 977.32 1157.79 60.75 o 1 13 0 449.35 490.76 34.75 o 3 13 0 10.16 56.46 21.55 o 5 13 0 24.24 30.52 22.68 o 7 13 0 115.18 137.23 47.27 o 0 14 0 9.07 11.13 19.21 o 2 14 0 253.96 302.74 33.06 o 4 14 0 458.60 540.63 74.44 o 6 14 0 187.94 242.15 40.62 o 1 15 0 81.49 51.18 19.87 o 3 15 0 52.08 69.57 24.87 o 5 15 0 33.11 103.81 35.39 o 0 16 0 1.75 -22.50 56.72 o 2 16 0 200.81 202.52 32.14 o 4 16 0 283.92 351.86 46.18 o 1 17 0 6.73 -48.08 44.67 o -13 1 1 3.26 -11.52 33.26 o -11 1 1 538.81 606.63 32.37 o -9 1 1 6626.35 5767.32 143.69 o -7 1 1 3508.16 2994.36 101.35 o -5 1 1 559.59 408.98 17.95 o -3 1 1 13846.60 14196.35 489.08 o -1 1 1 12724.76 18183.17 478.96 o 1 1 1 28043.40 28325.59 902.97 o 3 1 1 90.55 28.79 4.98 o 5 1 1 5019.61 4459.02 108.11 o 7 1 1 4834.48 4453.56 147.60 o 9 1 1 1417.71 1355.79 64.82 o 11 1 1 21.38 28.04 19.10 o 13 1 1 401.68 603.53 76.01 o -12 2 1 100.40 149.90 30.38 o -10 2 1 156.13 138.21 17.67 o -8 2 1 150.26 183.26 16.90 o -6 2 1 4232.96 4078.02 91.14 o -4 2 1 878.34 966.26 29.47 o -2 2 1 22679.74 25407.31 525.83 o 0 2 1 1431.32 2026.99 39.49 o 2 2 1 3928.15 4502.78 105.70 o 4 2 1 2270.14 2366.92 53.59 o 6 2 1 8580.31 8452.14 177.89 o 8 2 1 290.46 324.11 17.84 o 10 2 1 902.51 900.56 43.92 o 12 2 1 18.06 -2.28 31.91 o -13 3 1 257.66 413.15 139.49 o -11 3 1 245.44 272.04 37.04 o -9 3 1 376.42 432.93 52.10 o -7 3 1 3261.23 2724.64 65.88 o -5 3 1 5062.45 4512.79 98.58 o -3 3 1 1521.56 1331.10 26.68 o -1 3 1 38682.62 35650.12 709.75 o 1 3 1 3417.17 3115.21 68.10 o 3 3 1 12382.64 10860.36 250.49 o 5 3 1 5377.03 4604.64 99.87 o 7 3 1 1925.58 1760.48 52.52 o 9 3 1 704.32 741.50 41.67 o 11 3 1 858.29 1027.88 67.30 o 13 3 1 83.03 94.37 45.12 o -12 4 1 9.80 6.95 24.81 o -10 4 1 485.60 471.07 62.19 o -8 4 1 175.95 146.32 18.67 o -6 4 1 20.54 56.74 10.47 o -4 4 1 94.52 117.61 10.62 o -2 4 1 9496.79 8857.53 211.91 o 0 4 1 1164.26 1015.45 29.88 o 2 4 1 338.12 382.21 18.11 o 4 4 1 0.80 8.31 6.83 o 6 4 1 1288.20 1281.72 68.94 o 8 4 1 224.98 249.00 19.25 o 10 4 1 192.58 186.68 30.01 o 12 4 1 7.52 23.04 24.82 o -13 5 1 564.10 641.00 106.90 o -11 5 1 441.59 482.14 47.81 o -9 5 1 292.23 302.76 90.57 o -7 5 1 1678.06 1555.22 41.81 o -5 5 1 13536.05 12537.63 257.07 o -3 5 1 7502.13 6791.29 129.23 o -1 5 1 26.71 69.00 5.60 o 1 5 1 8807.24 8220.82 157.28 o 3 5 1 20366.96 18742.21 380.11 o 5 5 1 2868.05 2364.12 55.64 o 7 5 1 115.24 119.50 13.70 o 9 5 1 1160.32 1211.44 64.21 o 11 5 1 1079.07 1141.33 65.20 o -12 6 1 91.39 89.43 30.70 o -10 6 1 5.90 15.66 21.29 o -8 6 1 38.99 45.67 10.81 o -6 6 1 1585.42 1530.99 41.16 o -4 6 1 360.66 342.26 16.04 o -2 6 1 561.12 610.63 27.48 o 0 6 1 20.57 33.73 4.80 o 2 6 1 327.28 313.53 13.68 o 4 6 1 1030.82 1036.98 26.42 o 6 6 1 91.35 132.94 15.48 o 8 6 1 106.33 124.89 22.01 o 10 6 1 205.83 214.53 34.29 o 12 6 1 29.84 66.49 47.06 o -11 7 1 411.62 522.68 79.39 o -9 7 1 313.29 414.47 85.59 o -7 7 1 722.44 723.90 26.16 o -5 7 1 5433.77 4931.78 137.67 o -3 7 1 6424.89 5663.70 110.83 o -1 7 1 70.70 51.49 7.98 o 1 7 1 3047.01 2780.71 58.69 o 3 7 1 7039.07 6056.84 128.50 o 5 7 1 1027.06 852.50 34.06 o 7 7 1 1151.94 1105.07 49.67 o 9 7 1 422.29 484.83 37.64 o 11 7 1 241.23 266.37 38.44 o -12 8 1 63.27 59.76 33.89 o -10 8 1 181.90 217.35 38.79 o -8 8 1 191.47 191.88 28.26 o -6 8 1 440.62 439.27 20.53 o -4 8 1 939.69 850.81 25.02 o -2 8 1 1713.04 1610.82 40.60 o 0 8 1 238.82 251.82 12.03 o 2 8 1 2390.87 2180.11 48.66 o 4 8 1 603.63 591.33 29.05 o 6 8 1 365.36 375.77 25.20 o 8 8 1 39.62 38.35 20.72 o 10 8 1 428.09 479.49 46.95 o -11 9 1 208.38 285.13 45.48 o -9 9 1 1503.43 1639.71 86.84 o -7 9 1 533.74 606.68 40.57 o -5 9 1 128.75 131.72 12.05 o -3 9 1 1380.42 1269.90 32.93 o -1 9 1 8629.00 7436.35 185.34 o 1 9 1 587.58 532.56 20.77 o 3 9 1 111.74 110.00 11.47 o 5 9 1 1519.56 1474.35 51.32 o 7 9 1 2239.68 2136.14 79.92 o 9 9 1 86.50 96.30 27.16 o 11 9 1 2.76 5.82 34.52 o -10 10 1 25.51 55.63 27.41 o -8 10 1 4.58 43.49 24.82 o -6 10 1 37.84 66.56 21.25 o -4 10 1 411.88 440.23 18.95 o -2 10 1 0.89 22.99 9.69 o 0 10 1 263.45 265.97 18.80 o 2 10 1 1135.92 1093.94 34.09 o 4 10 1 30.90 30.37 14.05 o 6 10 1 119.75 140.99 21.32 o 8 10 1 259.21 325.75 35.12 o 10 10 1 73.95 117.79 27.02 o -9 11 1 446.56 473.68 52.48 o -7 11 1 388.15 491.92 45.36 o -5 11 1 5.52 18.20 16.61 o -3 11 1 1025.04 989.47 37.99 o -1 11 1 3019.26 2758.27 100.02 o 1 11 1 1437.78 1335.68 46.11 o 3 11 1 5.62 4.06 13.02 o 5 11 1 1252.38 1308.00 50.59 o 7 11 1 363.69 400.54 37.47 o 9 11 1 256.60 310.72 34.87 o -8 12 1 98.44 121.11 32.14 o -6 12 1 24.01 37.11 32.36 o -4 12 1 18.22 17.18 16.65 o -2 12 1 876.96 887.60 49.32 o 0 12 1 638.03 580.00 29.65 o 2 12 1 124.44 118.40 23.37 o 4 12 1 1.22 8.69 22.22 o 6 12 1 321.19 375.33 36.36 o 8 12 1 136.73 201.42 37.98 o -7 13 1 208.03 240.46 42.15 o -5 13 1 312.14 340.23 43.68 o -3 13 1 282.98 308.94 32.16 o -1 13 1 251.98 283.74 24.42 o 1 13 1 805.71 791.75 45.52 o 3 13 1 466.72 485.88 47.51 o 5 13 1 159.82 144.89 45.58 o 7 13 1 34.32 33.62 24.70 o -6 14 1 0.44 41.47 30.64 o -4 14 1 26.26 34.05 22.95 o -2 14 1 404.39 395.03 47.46 o 0 14 1 108.16 129.70 24.00 o 2 14 1 57.63 39.97 22.82 o 4 14 1 17.80 31.43 23.03 o 6 14 1 434.83 485.47 70.97 o -5 15 1 335.32 390.12 46.14 o -3 15 1 24.55 67.15 24.65 o -1 15 1 8.21 20.88 25.38 o 1 15 1 190.98 205.48 29.68 o 3 15 1 656.71 692.45 47.55 o 5 15 1 19.52 62.17 37.59 o -4 16 1 71.63 106.21 54.61 o -2 16 1 6.31 12.34 41.28 o 0 16 1 14.68 -3.04 31.69 o 2 16 1 114.94 145.98 30.60 o 4 16 1 62.59 134.67 30.38 o -1 17 1 0.65 3.67 61.75 o 1 17 1 66.16 112.93 32.60 o -12 0 2 658.73 622.81 68.41 o -8 0 2 5111.09 4405.87 223.94 o -6 0 2 172.90 47.44 46.32 o -4 0 2 6083.39 5822.35 273.32 o -2 0 2 24366.16 36730.30 1323.90 o 0 0 2 2763.77 4435.18 111.45 o 2 0 2 75.17 301.29 34.61 o 4 0 2 28707.38 26677.37 831.58 o 6 0 2 14820.17 13498.64 429.76 o 8 0 2 208.49 276.55 25.30 o 10 0 2 550.26 438.46 57.65 o 12 0 2 484.41 656.96 73.90 o -13 1 2 2.29 4.52 24.34 o -11 1 2 282.65 293.79 45.16 o -9 1 2 262.73 275.81 22.02 o -7 1 2 504.49 489.61 23.92 o -5 1 2 181.74 169.97 12.45 o -3 1 2 9681.49 11829.11 256.11 o -1 1 2 5477.22 7689.84 208.67 o 1 1 2 662.84 1076.14 48.87 o 3 1 2 68.09 81.77 7.49 o 5 1 2 2.70 8.47 4.97 o 7 1 2 24.27 34.29 9.15 o 9 1 2 324.07 374.60 30.37 o 11 1 2 41.89 14.06 23.47 o 13 1 2 27.76 51.36 38.15 o -12 2 2 358.05 422.59 36.46 o -10 2 2 953.27 953.04 39.92 o -8 2 2 2164.93 1911.83 57.89 o -6 2 2 2740.26 2738.73 75.92 o -4 2 2 11676.14 11775.07 242.16 o -2 2 2 3233.82 3714.76 66.84 o 0 2 2 13733.44 16260.68 330.03 o 2 2 2 5801.46 5710.94 157.45 o 4 2 2 10209.74 9026.78 247.39 o 6 2 2 2989.30 2548.49 67.20 o 8 2 2 1107.38 1049.97 90.34 o 10 2 2 392.15 470.78 56.66 o 12 2 2 374.19 537.14 72.97 o -13 3 2 3.64 -11.75 27.35 o -11 3 2 415.94 442.45 35.20 o -9 3 2 32.36 44.25 15.73 o -7 3 2 2858.43 2571.56 82.33 o -5 3 2 367.60 414.08 17.17 o -3 3 2 15032.89 17276.72 311.40 o -1 3 2 21285.16 25894.44 472.51 o 1 3 2 12898.42 16372.30 321.38 o 3 3 2 108.75 155.41 10.59 o 5 3 2 1302.41 1134.80 35.61 o 7 3 2 183.59 253.32 17.84 o 9 3 2 1058.75 975.32 43.45 o 11 3 2 11.99 72.00 34.31 o -12 4 2 65.19 79.99 30.65 o -10 4 2 168.31 197.14 25.07 o -8 4 2 635.04 581.26 32.99 o -6 4 2 7516.63 6701.05 162.74 o -4 4 2 6198.01 5780.38 109.79 o -2 4 2 2611.07 2117.52 44.16 o 0 4 2 33897.63 36377.27 660.29 o 2 4 2 25793.59 25978.85 710.67 o 4 4 2 94.02 71.12 8.91 o 6 4 2 32.85 26.45 8.95 o 8 4 2 1719.52 1577.42 51.82 o 10 4 2 629.34 773.64 52.17 o 12 4 2 119.08 152.61 53.22 o -13 5 2 0.14 14.98 25.31 o -11 5 2 14.33 4.34 22.13 o -9 5 2 658.76 632.75 30.11 o -7 5 2 114.28 184.43 17.94 o -5 5 2 78.08 69.23 13.46 o -3 5 2 8.78 34.14 10.49 o -1 5 2 153.08 175.47 11.38 o 1 5 2 1327.09 1339.50 34.15 o 3 5 2 0.51 11.53 6.04 o 5 5 2 1058.50 986.45 33.23 o 7 5 2 436.75 411.56 30.39 o 9 5 2 0.23 10.86 17.77 o 11 5 2 58.31 75.57 27.46 o -12 6 2 125.71 144.21 33.87 o -10 6 2 162.07 251.57 38.68 o -8 6 2 1058.13 1015.01 37.52 o -6 6 2 4767.83 4258.32 95.36 o -4 6 2 382.52 348.87 19.00 o -2 6 2 9984.45 9046.10 174.90 o 0 6 2 4721.42 4575.57 82.73 o 2 6 2 8391.93 7830.66 184.42 o 4 6 2 467.40 384.87 18.39 o 6 6 2 922.23 876.47 40.46 o 8 6 2 1624.63 1595.60 64.47 o 10 6 2 838.23 889.24 98.21 o 12 6 2 10.95 20.22 39.42 o -11 7 2 14.29 -3.82 25.00 o -9 7 2 25.62 31.56 24.80 o -7 7 2 2512.64 2118.83 60.53 o -5 7 2 666.72 625.67 21.65 o -3 7 2 2151.07 2241.07 64.13 o -1 7 2 3657.56 3608.30 84.94 o 1 7 2 7260.79 7492.08 147.23 o 3 7 2 348.74 354.72 16.44 o 5 7 2 417.37 406.34 34.10 o 7 7 2 61.22 83.62 18.31 o 9 7 2 989.44 959.36 49.95 o 11 7 2 27.02 55.87 22.47 o -12 8 2 296.34 379.76 61.07 o -10 8 2 452.85 541.49 64.62 o -8 8 2 624.19 675.37 51.73 o -6 8 2 1140.92 1024.82 33.25 o -4 8 2 1808.13 1566.28 39.02 o -2 8 2 2552.86 2193.59 53.25 o 0 8 2 865.46 814.06 24.86 o 2 8 2 285.03 232.37 12.39 o 4 8 2 2733.04 2357.40 69.73 o 6 8 2 2119.37 2018.27 65.01 o 8 8 2 1553.83 1566.87 65.54 o 10 8 2 144.35 252.39 36.00 o -11 9 2 67.31 82.34 29.00 o -9 9 2 13.01 -25.39 25.36 o -7 9 2 812.50 709.51 30.87 o -5 9 2 215.96 202.14 14.73 o -3 9 2 152.29 149.15 18.66 o -1 9 2 87.43 140.35 13.26 o 1 9 2 2727.21 2536.53 57.12 o 3 9 2 591.98 592.47 28.57 o 5 9 2 148.49 142.68 19.33 o 7 9 2 130.94 124.54 20.51 o 9 9 2 301.10 325.46 34.03 o 11 9 2 0.64 -31.74 23.25 o -10 10 2 595.14 564.07 50.18 o -8 10 2 176.14 254.55 41.15 o -6 10 2 22.26 35.85 18.69 o -4 10 2 2611.04 2246.48 53.37 o -2 10 2 2098.47 1947.69 56.29 o 0 10 2 599.65 606.77 28.05 o 2 10 2 143.81 150.82 17.85 o 4 10 2 1818.33 1832.34 60.91 o 6 10 2 2021.22 1873.46 64.20 o 8 10 2 39.48 56.91 24.83 o 10 10 2 4.50 -13.90 19.79 o -9 11 2 52.06 48.57 28.64 o -7 11 2 25.82 17.56 22.50 o -5 11 2 14.88 11.96 14.28 o -3 11 2 634.76 553.66 38.13 o -1 11 2 745.63 775.81 33.93 o 1 11 2 5.14 14.22 15.30 o 3 11 2 55.17 54.25 20.51 o 5 11 2 323.02 362.03 49.42 o 7 11 2 4.53 18.11 20.48 o 9 11 2 19.84 41.04 19.85 o -8 12 2 217.89 253.04 36.18 o -6 12 2 30.01 57.17 24.15 o -4 12 2 590.14 658.38 26.22 o -2 12 2 1385.53 1378.34 60.20 o 0 12 2 659.25 704.39 41.49 o 2 12 2 690.00 668.68 41.70 o 4 12 2 688.62 728.61 72.32 o 6 12 2 276.49 340.60 30.52 o 8 12 2 41.08 57.74 20.78 o -7 13 2 19.14 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