#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/53/2215385.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_2215385_Fobs loop_ _publ_author_name 'G\"orls, Helmar' 'Notni, Johannes' 'Anders, Ernst' _publ_section_title ; (Phenylmethanethiolato)(1,5,9-triazacyclododecane)zinc(II) thiocyanate ; _journal_coeditor_code BT2510 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2556 _journal_volume 63 _journal_year 2007 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 117.777 _cell_angle_gamma 90.000 _cell_length_a 15.6005 _cell_length_b 8.8031 _cell_length_c 16.2518 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file bt2510Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cc in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 221.01 _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' 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 9 1 -21 683.72 598.41 83.30 o 4 0 -20 836.30 692.16 112.24 o 6 0 -20 139.05 198.29 101.02 o 8 0 -20 1058.78 965.28 138.43 o 10 0 -20 1734.01 1530.22 175.84 o 12 0 -20 905.74 868.00 142.17 o 14 0 -20 772.50 916.64 153.40 o 5 1 -20 68.75 89.79 71.09 o 7 1 -20 66.25 99.19 78.57 o 9 1 -20 352.31 312.47 64.72 o 11 1 -20 123.45 23.85 57.75 o 13 1 -20 320.32 291.86 166.49 o 6 2 -20 675.59 927.86 157.14 o 8 2 -20 918.98 815.53 170.23 o 10 2 -20 623.38 638.98 102.89 o 12 2 -20 423.78 400.86 78.84 o 7 3 -20 317.88 407.81 119.72 o 9 3 -20 382.07 448.97 115.98 o 11 3 -20 665.93 605.71 121.59 o 1 1 -19 1273.94 916.64 134.69 o 3 1 -19 319.09 412.58 117.85 o 5 1 -19 229.76 223.15 53.82 o 7 1 -19 902.74 906.55 90.55 o 9 1 -19 2022.05 2154.22 213.26 o 11 1 -19 975.86 1004.57 96.32 o 13 1 -19 1042.28 979.39 101.83 o 15 1 -19 196.85 280.01 71.43 o 2 2 -19 113.93 228.22 127.21 o 4 2 -19 55.29 14.97 71.09 o 6 2 -19 188.37 235.78 91.66 o 8 2 -19 501.82 526.06 164.62 o 10 2 -19 395.89 319.54 65.98 o 12 2 -19 216.41 141.96 63.99 o 14 2 -19 146.09 12.68 66.29 o 3 3 -19 837.66 920.38 138.43 o 5 3 -19 311.61 82.31 82.31 o 7 3 -19 693.88 815.62 145.91 o 9 3 -19 116.53 89.44 74.83 o 11 3 -19 407.25 454.74 75.05 o 13 3 -19 109.56 164.68 85.40 o 4 4 -19 121.96 355.43 138.43 o 6 4 -19 155.30 168.36 101.02 o 8 4 -19 946.79 894.19 153.40 o 10 4 -19 687.68 602.36 168.36 o 12 4 -19 656.66 679.43 92.74 o 0 0 -18 823.14 935.35 127.21 o 2 0 -18 327.66 123.47 59.86 o 4 0 -18 109.56 134.69 63.60 o 6 0 -18 945.98 909.16 104.76 o 8 0 -18 1469.92 1208.47 145.91 o 10 0 -18 2196.15 2443.12 194.55 o 12 0 -18 669.54 718.35 119.72 o 14 0 -18 1589.38 1496.55 164.62 o 16 0 -18 1023.10 774.47 130.95 o -1 1 -18 293.49 291.83 108.50 o 1 1 -18 85.83 183.97 50.27 o 3 1 -18 773.62 675.21 71.28 o 5 1 -18 11.70 -21.51 52.38 o 7 1 -18 380.16 358.49 60.85 o 9 1 -18 328.82 232.99 52.38 o 11 1 -18 53.51 22.45 63.60 o 13 1 -18 238.53 289.14 183.33 o 15 1 -18 26.19 95.03 59.48 o 17 1 -18 35.62 90.53 78.09 o 0 2 -18 530.50 609.85 112.24 o 2 2 -18 39.26 -14.97 101.02 o 4 2 -18 211.94 293.30 52.71 o 6 2 -18 473.49 453.13 60.13 o 8 2 -18 1822.52 1945.38 127.62 o 10 2 -18 291.09 374.53 73.51 o 12 2 -18 610.81 491.86 77.27 o 14 2 -18 275.25 241.43 64.78 o 16 2 -18 275.78 420.58 89.87 o 1 3 -18 420.36 265.64 104.76 o 3 3 -18 203.22 224.48 112.24 o 5 3 -18 812.23 754.10 71.28 o 7 3 -18 1577.49 1558.50 107.75 o 9 3 -18 1015.07 1299.07 170.23 o 11 3 -18 838.62 743.12 85.71 o 13 3 -18 93.69 16.97 74.56 o 15 3 -18 101.87 17.76 74.05 o 2 4 -18 317.14 119.72 93.53 o 4 4 -18 159.11 231.97 71.09 o 6 4 -18 264.61 123.47 119.72 o 8 4 -18 26.78 -44.19 44.19 o 10 4 -18 153.80 262.54 69.69 o 12 4 -18 360.80 466.63 89.79 o 14 4 -18 345.14 255.75 74.12 o 3 5 -18 586.40 448.97 134.69 o 5 5 -18 725.05 654.74 138.43 o 7 5 -18 1441.83 1331.93 175.84 o 9 5 -18 820.92 606.10 134.69 o 11 5 -18 608.73 538.76 138.43 o 13 5 -18 531.81 408.08 276.86 o -1 1 -17 372.30 374.14 82.31 o 1 1 -17 788.96 879.32 138.43 o 3 1 -17 1504.75 1528.41 110.37 o 5 1 -17 2428.11 2370.77 224.48 o 7 1 -17 2745.42 2598.83 127.21 o 9 1 -17 1083.44 1316.79 93.89 o 11 1 -17 1089.78 1015.85 85.22 o 13 1 -17 653.32 728.94 224.48 o 15 1 -17 1012.95 937.69 108.62 o 17 1 -17 951.14 1137.83 168.36 o -2 2 -17 358.16 389.10 127.21 o 0 2 -17 236.21 213.26 86.05 o 2 2 -17 351.66 319.66 44.12 o 4 2 -17 24.75 30.74 28.32 o 6 2 -17 1143.13 1062.39 74.83 o 8 2 -17 171.40 80.44 35.54 o 10 2 -17 367.70 316.79 58.13 o 12 2 -17 33.06 -3.51 43.59 o 14 2 -17 102.99 150.53 56.83 o 16 2 -17 294.42 214.54 93.53 o -1 3 -17 588.48 460.19 145.91 o 1 3 -17 212.73 142.17 82.31 o 3 3 -17 241.88 324.49 99.15 o 5 3 -17 572.36 562.07 52.71 o 7 3 -17 834.47 796.22 63.60 o 9 3 -17 880.40 891.55 106.63 o 11 3 -17 254.45 193.34 52.71 o 13 3 -17 594.79 733.20 93.53 o 15 3 -17 135.95 55.63 69.77 o 17 3 -17 299.73 285.79 78.57 o 0 4 -17 538.46 478.90 127.21 o 2 4 -17 325.87 419.03 108.50 o 4 4 -17 2174.45 1982.93 138.43 o 6 4 -17 1326.97 1288.51 75.36 o 8 4 -17 3308.87 3157.19 137.41 o 10 4 -17 604.56 723.59 78.18 o 12 4 -17 492.84 408.50 80.44 o 14 4 -17 686.04 631.35 100.43 o 16 4 -17 678.48 615.95 93.53 o 1 5 -17 301.31 329.24 123.47 o 3 5 -17 137.84 157.14 97.28 o 5 5 -17 150.37 93.53 59.86 o 7 5 -17 399.12 265.64 78.57 o 9 5 -17 56.15 26.19 41.16 o 11 5 -17 630.03 675.78 75.50 o 13 5 -17 149.81 72.96 54.80 o 4 6 -17 198.85 138.43 112.24 o 6 6 -17 491.38 617.33 130.95 o 8 6 -17 381.73 434.00 168.36 o 10 6 -17 390.07 321.76 157.14 o 12 6 -17 494.65 175.84 108.50 o -2 0 -16 591.98 475.16 63.60 o 0 0 -16 117.20 112.24 63.60 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1026.06 1061.32 157.14 o -3 3 -16 268.34 130.95 89.79 o -1 3 -16 112.69 142.17 86.05 o 1 3 -16 273.04 332.48 37.41 o 3 3 -16 625.54 577.16 47.62 o 5 3 -16 2338.15 2376.71 192.68 o 7 3 -16 704.08 628.94 52.71 o 9 3 -16 310.36 335.23 49.44 o 11 3 -16 143.54 63.60 63.60 o 13 3 -16 525.85 370.36 66.14 o 15 3 -16 737.68 733.03 89.83 o 17 3 -16 452.47 329.77 115.98 o -2 4 -16 409.32 437.74 112.24 o 0 4 -16 239.48 347.95 97.28 o 2 4 -16 153.67 172.10 59.86 o 4 4 -16 130.09 156.02 23.73 o 6 4 -16 377.57 359.86 56.12 o 8 4 -16 792.11 701.71 63.60 o 10 4 -16 649.76 658.08 71.00 o 12 4 -16 487.44 488.47 89.79 o 14 4 -16 187.49 219.60 64.78 o 16 4 -16 24.42 4.21 62.83 o -1 5 -16 619.50 579.91 138.43 o 1 5 -16 726.08 520.05 123.47 o 3 5 -16 1282.26 1257.10 108.50 o 5 5 -16 1479.31 1477.85 115.98 o 7 5 -16 2146.12 1805.77 90.55 o 9 5 -16 461.83 650.11 87.92 o 11 5 -16 287.61 354.35 60.89 o 13 5 -16 819.18 705.11 92.14 o 15 5 -16 782.25 713.65 100.24 o 2 6 -16 146.24 -14.97 93.53 o 4 6 -16 68.77 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669.43 620.15 129.08 o 16 2 -15 264.05 300.86 68.18 o 18 2 -15 34.16 10.73 79.11 o -3 3 -15 730.49 796.91 134.69 o -1 3 -15 1294.27 1238.40 149.66 o 1 3 -15 696.71 753.32 72.96 o 3 3 -15 411.23 399.37 35.64 o 5 3 -15 2409.34 2483.64 83.55 o 7 3 -15 991.96 933.30 55.37 o 9 3 -15 1942.19 2071.32 112.24 o 11 3 -15 819.09 804.65 147.78 o 13 3 -15 1371.52 1171.29 99.59 o 15 3 -15 134.10 10.65 68.18 o 17 3 -15 375.04 357.13 80.40 o -4 4 -15 77.94 29.93 93.53 o -2 4 -15 9.36 -3.74 82.31 o 0 4 -15 1230.32 1197.24 149.66 o 2 4 -15 1875.83 1818.31 119.72 o 4 4 -15 2737.82 2830.67 96.18 o 6 4 -15 1038.68 1022.19 52.12 o 8 4 -15 980.55 1171.22 104.76 o 10 4 -15 491.62 537.63 56.65 o 12 4 -15 1014.66 865.16 276.86 o 14 4 -15 1998.81 1977.04 140.21 o 16 4 -15 351.42 385.36 87.89 o -3 5 -15 305.95 157.14 119.72 o -1 5 -15 515.76 752.02 134.69 o 1 5 -15 252.66 112.24 82.31 o 3 5 -15 2.48 115.98 56.12 o 5 5 -15 93.25 89.79 48.64 o 7 5 -15 486.76 507.32 44.05 o 9 5 -15 324.70 241.00 43.11 o 11 5 -15 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