#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/07/2200778.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_2200778_Fobs loop_ _publ_author_name 'Razak, Ibrahim Abdul' 'Usman, Anwar' 'Fun, Hoong-Kun' 'Yamin, Bohari M.' 'Goh, Wooi Keat' _publ_section_title ; Dichlorobis(3,4,5,6-tetrahydropyrimidinium-2-thiolato-S)cobalt(II) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m527 _journal_page_last m528 _journal_volume 57 _journal_year 2001 _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 116.864 _cell_angle_gamma 90.000 _cell_length_a 32.0245 _cell_length_b 7.1329 _cell_length_c 14.6141 _exptl_crystal_F_000 1480.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file wn6058Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BK1622 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 470.73 _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 1.30 57.46 38.39 o 4 0 0 129232.88 166636.73 18217.66 o 6 0 0 116.76 54.78 17.63 o 8 0 0 23267.90 20917.35 1655.07 o 10 0 0 117.49 163.34 29.28 o 12 0 0 35665.80 37011.66 2918.99 o 14 0 0 20100.94 20924.33 1660.24 o 16 0 0 13699.67 14620.23 1168.59 o 18 0 0 24404.93 26422.03 2096.05 o 20 0 0 764.34 840.64 92.87 o 22 0 0 457.50 462.63 65.09 o 24 0 0 1952.52 1952.40 183.98 o 26 0 0 814.52 795.75 96.24 o 28 0 0 47.83 68.86 39.81 o 30 0 0 7223.93 11472.43 1335.19 o 32 0 0 638.32 882.01 166.77 o 34 0 0 2907.94 2446.65 327.96 o 36 0 0 68.44 75.62 73.26 o 1 1 0 15773.42 12111.48 1501.01 o 3 1 0 29433.71 31029.72 1384.44 o 5 1 0 9377.07 9760.63 482.17 o 7 1 0 115220.59 127322.44 6206.15 o 9 1 0 6980.35 7816.83 754.42 o 11 1 0 14504.08 13920.43 947.33 o 13 1 0 12091.72 12421.74 918.50 o 15 1 0 447.77 294.54 31.22 o 17 1 0 15744.75 15895.50 897.03 o 19 1 0 43.96 62.56 20.95 o 21 1 0 303.72 297.66 42.95 o 23 1 0 5.92 21.96 27.11 o 25 1 0 2010.82 1108.99 514.11 o 27 1 0 613.88 587.85 73.56 o 29 1 0 1252.17 1296.11 114.12 o 31 1 0 2150.76 2104.80 201.71 o 33 1 0 10.43 12.82 40.44 o 35 1 0 723.86 732.61 110.14 o 0 2 0 26599.43 228.66 45.10 o 2 2 0 879.92 691.90 51.40 o 4 2 0 36418.92 35286.77 2456.03 o 6 2 0 5095.03 4373.23 300.22 o 8 2 0 47191.59 55840.39 2723.27 o 10 2 0 34.53 46.96 13.84 o 12 2 0 14751.73 14451.13 738.02 o 14 2 0 7537.64 7870.35 449.00 o 16 2 0 48.12 102.77 22.42 o 18 2 0 195.08 191.88 29.10 o 20 2 0 7.72 3.93 16.50 o 22 2 0 3220.45 3029.06 187.16 o 24 2 0 722.01 566.63 62.81 o 26 2 0 1131.99 1053.84 95.44 o 28 2 0 51.53 47.02 32.64 o 30 2 0 2116.87 1897.42 154.65 o 32 2 0 0.36 7.77 30.88 o 34 2 0 1298.78 1116.15 190.07 o 36 2 0 28.71 26.98 65.51 o 1 3 0 12664.03 5596.50 3899.80 o 3 3 0 17992.96 16671.30 881.35 o 5 3 0 68085.30 81664.98 4614.37 o 7 3 0 32584.10 33990.19 1848.71 o 9 3 0 69864.44 74369.63 4029.84 o 11 3 0 6322.36 6254.20 351.23 o 13 3 0 8319.54 8605.68 618.08 o 15 3 0 2940.29 2911.02 155.23 o 17 3 0 1109.52 975.09 61.99 o 19 3 0 475.22 407.83 40.71 o 21 3 0 2858.51 2787.62 280.03 o 23 3 0 7159.90 5598.72 379.78 o 25 3 0 2736.51 2719.33 202.78 o 27 3 0 6195.35 5843.60 401.61 o 29 3 0 2087.51 1933.84 225.88 o 31 3 0 269.66 273.97 66.91 o 33 3 0 1380.02 1283.95 153.03 o 35 3 0 383.88 395.61 87.40 o 0 4 0 3503.63 1423.10 182.92 o 2 4 0 567.25 487.76 39.28 o 4 4 0 17395.02 17383.11 922.10 o 6 4 0 113.98 117.72 23.15 o 8 4 0 30256.96 28516.29 1555.99 o 10 4 0 2691.46 2692.65 161.95 o 12 4 0 9240.36 9816.31 546.86 o 14 4 0 1829.24 1935.01 122.98 o 16 4 0 1675.80 1598.30 108.88 o 18 4 0 1607.32 1678.10 124.58 o 20 4 0 207.24 219.34 33.70 o 22 4 0 3539.90 3495.66 250.47 o 24 4 0 712.10 665.01 92.93 o 26 4 0 2984.90 2640.82 248.07 o 28 4 0 138.28 104.00 51.96 o 30 4 0 525.83 458.88 82.09 o 32 4 0 788.20 696.65 106.31 o 1 5 0 3131.47 1319.97 875.26 o 3 5 0 7430.23 7578.42 412.17 o 5 5 0 5377.25 5044.27 289.24 o 7 5 0 4530.10 4638.24 267.56 o 9 5 0 2433.41 2345.57 145.09 o 11 5 0 1395.42 1188.47 83.56 o 13 5 0 31.44 44.97 24.09 o 15 5 0 3008.08 3256.14 300.01 o 17 5 0 628.20 599.42 113.96 o 19 5 0 428.85 442.97 106.24 o 21 5 0 987.91 900.20 152.80 o 23 5 0 1010.55 841.03 104.83 o 25 5 0 50.62 40.08 45.11 o 27 5 0 322.66 278.41 63.37 o 29 5 0 236.56 205.69 62.26 o 31 5 0 68.46 64.36 49.80 o 0 6 0 29916.63 27652.96 1666.66 o 2 6 0 1172.78 887.44 163.81 o 4 6 0 23242.16 21106.39 1155.12 o 6 6 0 225.91 240.37 35.90 o 8 6 0 10794.35 11219.52 843.83 o 10 6 0 1719.81 1918.13 137.66 o 12 6 0 2324.26 2451.48 330.47 o 14 6 0 2149.99 1876.50 181.98 o 16 6 0 1074.57 940.97 111.75 o 18 6 0 1718.99 1458.38 153.09 o 20 6 0 1204.50 1089.11 127.32 o 22 6 0 768.42 742.85 102.97 o 24 6 0 186.27 143.57 54.91 o 26 6 0 626.77 599.33 98.96 o 28 6 0 64.83 83.63 50.87 o 1 7 0 5564.03 5074.70 278.20 o 3 7 0 2997.88 2693.58 398.19 o 5 7 0 928.65 1147.35 77.40 o 7 7 0 3155.81 3279.99 385.33 o 9 7 0 156.92 164.92 40.30 o 11 7 0 1576.37 1487.07 156.09 o 13 7 0 1419.68 1146.02 129.00 o 15 7 0 0.09 42.68 61.85 o 17 7 0 2216.50 1655.99 169.37 o 19 7 0 155.89 163.20 55.84 o 21 7 0 204.58 155.00 58.51 o 23 7 0 0.96 38.52 70.16 o 0 8 0 5313.85 5993.67 736.59 o 2 8 0 147.75 158.85 33.88 o 4 8 0 1156.56 1264.22 85.55 o 6 8 0 0.28 10.24 64.95 o 8 8 0 279.38 248.83 59.78 o 10 8 0 831.48 741.46 99.64 o 12 8 0 944.21 811.07 149.27 o 14 8 0 19.37 19.13 41.52 o 16 8 0 18.69 4.22 54.96 o 18 8 0 314.43 302.55 71.68 o 1 9 0 2964.23 3305.29 250.60 o 3 9 0 1215.64 1245.13 218.62 o 5 9 0 1960.00 1821.07 277.69 o 7 9 0 546.41 512.72 136.47 o -37 1 1 61.92 71.22 48.57 o -35 1 1 66.47 77.21 51.81 o -33 1 1 631.35 628.28 104.24 o -31 1 1 84.25 44.25 39.63 o -29 1 1 67.77 45.40 34.34 o -27 1 1 930.59 893.02 85.36 o -25 1 1 5073.68 5191.31 308.47 o -23 1 1 1230.91 1289.06 91.66 o -21 1 1 1218.66 1033.25 178.84 o -19 1 1 1067.22 638.92 250.70 o -17 1 1 4584.55 2795.13 858.88 o -15 1 1 2861.62 2456.32 343.08 o -13 1 1 6267.18 6660.00 380.97 o -11 1 1 33307.95 32232.82 1578.97 o -9 1 1 245.93 205.28 21.47 o -7 1 1 99951.82 101612.88 4550.38 o -5 1 1 314.52 340.51 26.92 o -3 1 1 3571.03 704.50 1331.53 o -1 1 1 6370.25 5741.74 290.35 o 1 1 1 11595.66 10847.36 475.04 o 3 1 1 8208.01 2609.13 1700.21 o 5 1 1 10564.46 9578.81 427.47 o 7 1 1 30198.21 32303.94 2133.56 o 9 1 1 95.19 138.49 19.60 o 11 1 1 1971.24 1839.24 114.53 o 13 1 1 265.05 390.41 36.18 o 15 1 1 196.32 182.24 26.36 o 17 1 1 327.93 304.66 33.62 o 19 1 1 2310.41 2145.62 136.94 o 21 1 1 1471.81 1329.02 93.55 o 23 1 1 186.69 181.88 31.58 o 25 1 1 1295.62 1183.84 88.25 o 27 1 1 174.29 139.45 38.56 o 29 1 1 29.19 22.97 27.82 o 31 1 1 575.81 462.27 76.44 o 33 1 1 84.95 46.24 42.64 o 35 1 1 23.85 32.82 65.57 o -36 2 1 6.09 0.19 60.42 o -34 2 1 1054.16 985.03 123.60 o -32 2 1 261.78 231.72 54.07 o -30 2 1 0.70 6.80 33.77 o -28 2 1 54.71 48.92 32.02 o -26 2 1 1087.09 976.48 90.59 o -24 2 1 2610.85 2124.41 159.47 o -22 2 1 85.48 83.38 23.62 o -20 2 1 3922.34 3597.96 215.64 o -18 2 1 405.05 354.89 40.82 o -16 2 1 18449.79 17863.20 881.71 o -14 2 1 879.20 941.36 57.93 o -12 2 1 94.81 151.62 19.16 o -10 2 1 4532.26 4497.60 254.37 o -8 2 1 1069.28 1128.01 72.84 o -6 2 1 1656.65 2008.57 135.87 o -4 2 1 176.34 246.20 36.41 o -2 2 1 36951.00 37064.86 2197.53 o 0 2 1 11876.96 11338.57 877.08 o 2 2 1 21738.69 23600.70 1243.06 o 4 2 1 469.73 457.18 39.89 o 6 2 1 1480.66 1508.58 83.17 o 8 2 1 2214.88 2022.35 115.56 o 10 2 1 746.95 615.47 44.60 o 12 2 1 1607.32 1499.96 113.10 o 14 2 1 46.39 110.31 33.67 o 16 2 1 7161.21 6314.93 364.88 o 18 2 1 1337.19 1130.25 80.32 o 20 2 1 146.19 122.52 26.59 o 22 2 1 2703.60 2369.64 150.95 o 24 2 1 171.71 171.08 39.44 o 26 2 1 554.73 515.15 63.96 o 28 2 1 85.37 130.06 39.70 o 30 2 1 2283.56 2390.32 233.81 o 32 2 1 19.40 28.08 49.43 o 34 2 1 393.10 362.19 110.51 o -35 3 1 189.13 120.36 79.41 o -33 3 1 90.22 100.61 57.12 o -31 3 1 39.11 7.31 32.27 o -29 3 1 4.84 33.29 35.04 o -27 3 1 47.18 51.27 34.49 o -25 3 1 823.15 732.39 92.00 o -23 3 1 152.76 143.22 35.65 o -21 3 1 642.78 629.36 78.50 o -19 3 1 262.80 270.28 29.07 o -17 3 1 217.79 228.44 30.15 o -15 3 1 1823.23 1618.29 104.02 o -13 3 1 444.23 423.39 40.13 o -11 3 1 1665.00 1561.98 99.44 o -9 3 1 11078.84 11595.54 640.21 o -7 3 1 1508.42 1233.82 86.48 o -5 3 1 3968.02 3490.51 228.84 o -3 3 1 2.30 8.34 13.76 o -1 3 1 20644.57 23066.15 2029.81 o 1 3 1 9428.06 9835.04 1253.31 o 3 3 1 3092.75 3278.15 222.32 o 5 3 1 22.15 25.12 15.47 o 7 3 1 7514.41 7544.91 420.14 o 9 3 1 5333.72 6233.98 349.46 o 11 3 1 629.34 716.85 47.73 o 13 3 1 1440.59 1593.00 90.78 o 15 3 1 1967.79 1834.71 103.34 o 17 3 1 1967.06 1927.29 124.67 o 19 3 1 15.31 16.89 19.25 o 21 3 1 702.08 681.57 69.61 o 23 3 1 434.43 355.97 63.82 o 25 3 1 774.63 719.96 98.13 o 27 3 1 10.14 13.96 56.70 o 29 3 1 0.09 23.51 42.37 o 31 3 1 236.51 241.51 69.97 o 33 3 1 50.27 53.81 49.96 o -34 4 1 158.63 156.02 66.53 o -32 4 1 278.69 263.14 70.08 o -30 4 1 103.91 115.25 52.02 o -28 4 1 1.05 28.87 39.18 o -26 4 1 43.47 23.36 32.28 o -24 4 1 1.79 33.31 48.88 o -22 4 1 271.24 270.19 38.70 o -20 4 1 1488.02 1442.65 98.91 o -18 4 1 95.86 86.15 25.65 o -16 4 1 1613.17 1545.32 101.88 o -14 4 1 824.33 759.71 60.05 o -12 4 1 94.86 107.09 28.21 o -10 4 1 6844.01 6646.69 374.77 o -8 4 1 203.08 205.40 27.90 o -6 4 1 12762.45 13561.17 748.04 o -4 4 1 146.59 111.57 27.94 o -2 4 1 15461.75 13711.88 727.50 o 0 4 1 142.80 109.02 24.71 o 2 4 1 8315.85 6868.17 427.24 o 4 4 1 519.99 727.28 53.97 o 6 4 1 1727.88 1749.55 109.43 o 8 4 1 264.89 247.18 30.82 o 10 4 1 36.45 46.47 20.55 o 12 4 1 413.45 381.68 36.98 o 14 4 1 19.52 22.44 18.13 o 16 4 1 2301.17 1843.34 117.17 o 18 4 1 111.27 134.59 33.81 o 20 4 1 2357.52 2380.92 248.20 o 22 4 1 40.17 16.85 33.76 o 24 4 1 575.06 555.53 119.22 o 26 4 1 6.25 5.99 36.22 o 28 4 1 273.69 213.13 65.25 o 30 4 1 1.84 19.39 46.97 o 32 4 1 225.16 197.00 68.65 o -31 5 1 70.66 87.00 54.23 o -29 5 1 2.47 24.63 43.76 o -27 5 1 113.26 90.91 50.47 o -25 5 1 462.38 383.19 71.61 o -23 5 1 461.52 443.82 75.73 o -21 5 1 121.18 128.91 49.63 o -19 5 1 621.64 634.78 62.40 o -17 5 1 858.40 987.63 103.69 o -15 5 1 1085.26 983.21 73.96 o -13 5 1 415.17 413.15 43.51 o -11 5 1 6948.87 6775.98 385.30 o -9 5 1 786.97 717.43 58.08 o -7 5 1 4728.52 4191.80 243.27 o -5 5 1 93.67 88.36 22.91 o -3 5 1 2203.84 1938.01 117.84 o -1 5 1 1340.05 1274.38 94.70 o 1 5 1 1267.03 1309.78 84.65 o 3 5 1 2071.04 2349.68 139.63 o 5 5 1 2973.30 3285.38 195.54 o 7 5 1 9375.22 8926.26 497.05 o 9 5 1 2817.36 2737.55 166.00 o 11 5 1 728.66 729.09 59.45 o 13 5 1 1174.82 1352.87 200.14 o 15 5 1 568.22 471.84 72.21 o 17 5 1 2809.31 2485.72 229.18 o 19 5 1 5.66 11.98 32.38 o 21 5 1 51.07 41.26 39.10 o 23 5 1 0.91 9.01 34.61 o 25 5 1 705.18 613.13 91.43 o 27 5 1 219.19 210.02 63.20 o 29 5 1 6.02 15.14 63.71 o -28 6 1 4.19 3.35 54.15 o -26 6 1 1.52 1.87 38.77 o -24 6 1 1630.01 1513.92 163.80 o -22 6 1 42.72 21.46 39.51 o -20 6 1 7.93 16.31 51.49 o -18 6 1 82.47 44.15 46.00 o -16 6 1 413.39 374.99 86.88 o -14 6 1 1039.97 1235.31 165.49 o -12 6 1 25.53 32.37 27.79 o -10 6 1 0.71 3.19 31.81 o -8 6 1 240.11 248.06 36.53 o -6 6 1 38.69 28.43 19.81 o -4 6 1 41.63 43.03 20.66 o -2 6 1 8638.43 7530.13 411.81 o 0 6 1 1905.84 1719.59 95.24 o 2 6 1 4388.73 4017.40 228.17 o 4 6 1 640.17 641.75 57.84 o 6 6 1 2480.98 2507.23 190.26 o 8 6 1 6166.36 6489.28 660.77 o 10 6 1 782.72 746.82 91.00 o 12 6 1 48.74 52.45 38.60 o 14 6 1 106.64 97.23 41.97 o 16 6 1 1279.64 1158.06 130.49 o 18 6 1 340.67 318.88 94.19 o 20 6 1 55.74 48.05 44.59 o 22 6 1 832.78 670.75 96.53 o 24 6 1 94.00 97.60 48.47 o 26 6 1 859.54 624.82 96.41 o -25 7 1 86.22 88.55 51.10 o -23 7 1 0.46 13.60 40.31 o -21 7 1 14.00 31.26 65.94 o -19 7 1 30.47 7.94 52.42 o -17 7 1 319.10 300.61 66.18 o -15 7 1 2250.58 1943.91 251.02 o -13 7 1 1630.49 1301.45 191.33 o -11 7 1 1328.22 1288.24 189.07 o -9 7 1 1202.46 1340.61 142.85 o -7 7 1 1157.22 1200.45 107.70 o -5 7 1 155.28 160.44 30.54 o -3 7 1 3676.27 4006.89 190.87 o -1 7 1 1087.32 1204.35 69.76 o 1 7 1 1577.04 1818.80 95.55 o 3 7 1 2577.68 2879.76 207.48 o 5 7 1 1127.50 1102.46 100.99 o 7 7 1 385.27 345.37 64.63 o 9 7 1 1249.17 1096.39 123.12 o 11 7 1 262.45 219.20 59.03 o 13 7 1 522.40 365.97 97.37 o 15 7 1 838.88 692.30 95.18 o 17 7 1 2637.53 2331.53 225.28 o 19 7 1 368.01 277.32 62.65 o 21 7 1 367.90 311.53 71.64 o 23 7 1 442.98 327.55 90.97 o -18 8 1 164.88 197.84 61.98 o -16 8 1 257.02 284.38 69.93 o -14 8 1 204.55 162.06 55.20 o -12 8 1 451.13 465.66 78.38 o -10 8 1 1262.49 1269.08 154.71 o -8 8 1 22.87 22.98 38.31 o -6 8 1 518.49 624.36 91.76 o -4 8 1 382.70 438.92 63.90 o -2 8 1 6.11 17.47 28.60 o 0 8 1 1008.38 1076.77 86.11 o 2 8 1 183.96 160.84 37.78 o 4 8 1 179.52 197.38 41.56 o 6 8 1 32.62 57.13 40.64 o 8 8 1 20.87 -3.41 47.39 o 10 8 1 3.59 4.83 40.31 o 12 8 1 83.03 50.05 43.03 o 14 8 1 34.58 13.16 37.85 o 16 8 1 467.19 369.68 75.72 o -9 9 1 735.98 757.21 158.70 o -7 9 1 1253.32 1314.63 231.16 o -5 9 1 284.96 319.54 113.36 o -3 9 1 726.19 958.79 127.39 o -1 9 1 357.15 385.77 82.03 o 1 9 1 151.01 213.46 59.02 o 3 9 1 523.28 576.45 138.32 o 5 9 1 0.37 5.96 43.51 o 7 9 1 34.75 11.60 40.75 o -38 0 2 453.85 644.49 174.62 o -36 0 2 807.04 678.26 143.63 o -34 0 2 2530.45 2381.92 324.29 o -32 0 2 199.06 303.58 96.73 o -30 0 2 1424.49 1615.56 234.97 o -28 0 2 2520.36 2737.20 354.14 o -26 0 2 232.92 274.68 53.27 o -24 0 2 2807.98 2927.25 257.55 o -22 0 2 1881.07 1755.49 162.36 o -20 0 2 22430.04 23425.62 1860.61 o -18 0 2 34186.16 36720.46 2898.01 o -16 0 2 58082.51 58607.14 4614.79 o -14 0 2 33716.85 37280.91 2939.97 o -12 0 2 57916.95 64003.06 5035.82 o -10 0 2 4244.44 4382.31 661.90 o -8 0 2 221587.91 264312.41 28888.21 o -6 0 2 2632.44 2840.09 274.26 o -4 0 2 89400.58 88628.75 6608.43 o -2 0 2 3339.31 1349.00 844.17 o 0 0 2 1004.33 1201.00 72.02 o 2 0 2 23298.40 22194.74 1751.92 o 4 0 2 46356.15 51826.52 4546.98 o 6 0 2 2389.99 2684.59 225.93 o 8 0 2 25243.15 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