#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/00/2200066.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_2200066_Fobs loop_ _publ_author_name 'Baba, Ibrahim' 'Ibrahim, Sukeria' 'Farina, Yang' 'Othman, A. Hamid' 'Razak, Ibrahim Abdul' 'Fun, Hoong-Kun' 'Ng, Seik Weng' _publ_section_title ; Tris(N-cyclohexyl-N-methyldithiocarbamato-S)antimony(III) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m39 _journal_page_last m40 _journal_volume 57 _journal_year 2001 _space_group_IT_number 173 _symmetry_space_group_name_Hall 'P 6c' _symmetry_space_group_name_H-M 'P 63' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 13.8948 _cell_length_b 13.8948 _cell_length_c 9.4868 _exptl_crystal_F_000 708.00 _reflns_d_resolution_high 0.6493 _[local]_cod_data_source_file na6026Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Sb(S2CNMeCy)3 in P6(3)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 281.90 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, 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 -1 2 -14 41.68 45.38 11.25 o 0 2 -14 7.80 14.17 9.72 o -2 3 -14 21.66 12.00 10.07 o -1 3 -14 20.03 23.15 8.23 o 0 3 -14 48.41 29.85 10.40 o -3 4 -14 3.19 15.76 9.53 o -2 4 -14 28.86 36.63 8.93 o -1 4 -14 14.30 4.59 10.86 o 0 4 -14 13.30 9.04 7.84 o -4 5 -14 57.77 64.27 16.72 o -3 5 -14 3.94 -8.39 8.39 o -2 5 -14 20.52 31.16 15.26 o -1 5 -14 59.27 82.47 16.75 o 0 5 -14 29.81 32.17 15.12 o -3 6 -14 24.69 2.79 13.02 o -1 2 -13 1.28 12.22 12.75 o 0 2 -13 80.80 76.02 15.06 o -2 3 -13 40.89 49.79 31.93 o -1 3 -13 27.75 20.50 13.31 o 0 3 -13 10.28 25.32 10.43 o -3 4 -13 50.63 59.40 10.81 o -2 4 -13 11.38 17.93 9.73 o -1 4 -13 68.90 77.88 9.23 o 0 4 -13 30.75 30.59 10.29 o -4 5 -13 2.65 -7.97 7.97 o -3 5 -13 19.02 25.01 9.54 o -2 5 -13 42.92 49.97 8.72 o -1 5 -13 22.29 32.34 8.10 o 0 5 -13 59.26 66.37 9.41 o -5 6 -13 33.62 57.58 11.44 o -4 6 -13 29.37 32.51 14.65 o -3 6 -13 7.49 3.08 8.70 o -2 6 -13 87.49 98.73 18.91 o -1 6 -13 65.83 73.51 11.18 o 0 6 -13 2.31 -11.01 11.01 o -6 7 -13 76.45 78.59 9.97 o -5 7 -13 2.00 -0.73 7.00 o -4 7 -13 81.34 78.72 9.90 o -3 7 -13 83.70 99.86 10.26 o -2 7 -13 17.34 -3.09 8.91 o -1 7 -13 5.99 -6.19 6.71 o 0 7 -13 22.45 28.85 8.25 o -7 8 -13 10.59 -2.65 6.89 o -6 8 -13 68.18 56.31 32.07 o -5 8 -13 89.54 81.82 12.42 o -4 8 -13 8.07 27.41 10.92 o -3 8 -13 29.39 29.87 10.89 o -2 8 -13 24.24 20.27 8.18 o -1 8 -13 17.94 -0.47 7.42 o 0 8 -13 32.80 42.79 11.30 o -7 9 -13 26.68 21.68 10.50 o -6 9 -13 0.97 3.73 9.93 o -5 9 -13 73.48 68.33 16.77 o -4 9 -13 41.06 59.95 11.75 o -3 9 -13 0.17 12.25 14.03 o -2 9 -13 11.33 2.15 12.87 o -2 3 -12 84.79 93.29 11.49 o -1 3 -12 160.92 152.84 18.21 o 0 3 -12 89.61 104.51 11.80 o -3 4 -12 15.02 -4.87 7.53 o -2 4 -12 83.87 92.94 11.29 o -1 4 -12 15.47 19.08 8.71 o 0 4 -12 80.08 68.17 10.81 o -4 5 -12 49.41 56.11 10.01 o -3 5 -12 9.93 -7.11 7.11 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142.34 20.31 o -10 11 -11 0.61 -11.76 11.76 o -9 11 -11 63.99 53.49 11.26 o -8 11 -11 20.43 34.83 11.17 o -7 11 -11 39.30 24.64 9.94 o -6 11 -11 56.81 53.74 8.43 o -5 11 -11 177.64 192.47 12.05 o -4 11 -11 17.93 16.74 7.72 o -3 11 -11 69.27 63.10 11.81 o -2 11 -11 33.80 42.85 15.10 o -1 11 -11 8.16 1.64 8.06 o 0 11 -11 58.00 73.32 11.56 o -11 12 -11 52.86 60.85 10.95 o -10 12 -11 82.53 59.99 11.61 o -9 12 -11 7.90 6.67 14.30 o -8 12 -11 29.04 6.15 9.03 o -7 12 -11 66.16 67.73 12.64 o -6 12 -11 10.12 8.74 9.04 o -5 12 -11 71.04 62.29 9.50 o -4 12 -11 67.25 60.06 8.92 o -3 12 -11 29.97 35.47 10.25 o -2 12 -11 46.22 41.11 9.83 o -1 12 -11 31.81 32.23 10.06 o -10 13 -11 41.74 39.26 11.97 o -9 13 -11 46.29 35.21 15.40 o -8 13 -11 5.41 -8.82 8.82 o -7 13 -11 38.76 13.98 9.97 o -6 13 -11 46.92 28.31 8.23 o -5 13 -11 22.50 -3.44 8.34 o -4 13 -11 71.04 72.85 12.05 o -3 13 -11 14.32 -7.66 10.87 o -7 14 -11 1.24 11.87 12.79 o 0 3 -10 681.49 749.52 37.28 o -3 4 -10 256.76 260.67 14.20 o -2 4 -10 525.50 518.01 29.02 o 0 4 -10 80.90 103.84 10.27 o -4 5 -10 95.14 99.39 10.21 o -3 5 -10 6.82 -6.32 6.32 o -2 5 -10 37.58 44.66 13.10 o -1 5 -10 610.77 644.82 23.92 o 0 5 -10 159.25 164.71 36.07 o -5 6 -10 32.81 27.99 8.49 o -4 6 -10 24.98 24.04 7.98 o -3 6 -10 138.85 147.64 11.71 o -2 6 -10 572.00 616.20 18.96 o -1 6 -10 18.87 24.95 16.32 o 0 6 -10 483.84 503.28 20.58 o -6 7 -10 24.26 24.46 8.01 o -5 7 -10 89.57 88.47 10.36 o -4 7 -10 9.24 1.60 6.88 o -3 7 -10 31.87 17.84 6.07 o -2 7 -10 355.15 369.57 14.08 o -1 7 -10 52.46 59.47 10.59 o 0 7 -10 367.65 405.95 16.79 o -7 8 -10 417.96 442.24 22.54 o -6 8 -10 65.61 53.52 11.16 o -5 8 -10 174.02 186.81 12.89 o -4 8 -10 258.85 282.16 12.35 o -3 8 -10 60.66 63.98 7.86 o -2 8 -10 77.62 74.48 7.87 o -1 8 -10 186.51 209.65 11.11 o 0 8 -10 1.01 11.76 6.37 o -8 9 -10 129.05 144.14 8.33 o -7 9 -10 32.68 39.23 17.69 o -6 9 -10 155.00 158.59 9.69 o -5 9 -10 14.53 -0.63 6.92 o -4 9 -10 93.09 89.83 10.41 o -3 9 -10 41.46 25.30 12.43 o -2 9 -10 3.94 2.24 5.84 o -1 9 -10 177.82 193.89 8.97 o 0 9 -10 322.70 322.47 18.59 o -9 10 -10 93.78 92.34 8.57 o -8 10 -10 47.79 55.54 9.62 o -7 10 -10 5.31 -0.64 7.46 o -6 10 -10 37.23 20.57 9.73 o -5 10 -10 250.39 245.61 11.70 o -4 10 -10 95.47 72.70 7.94 o -3 10 -10 13.30 -5.83 7.46 o -2 10 -10 186.56 216.12 10.93 o -1 10 -10 121.86 120.15 9.03 o 0 10 -10 0.09 -0.15 14.13 o -10 11 -10 165.32 157.14 10.34 o -9 11 -10 26.15 33.79 7.02 o -8 11 -10 84.94 87.86 11.25 o -7 11 -10 141.72 163.21 10.49 o -6 11 -10 218.82 224.50 15.78 o -5 11 -10 7.31 -5.93 5.93 o -4 11 -10 177.79 164.79 10.60 o -3 11 -10 29.45 22.40 5.84 o -2 11 -10 39.30 46.48 7.80 o -1 11 -10 52.34 42.33 7.46 o 0 11 -10 47.31 49.27 22.07 o -11 12 -10 77.41 83.06 9.48 o -10 12 -10 21.95 30.80 7.54 o -9 12 -10 154.49 162.65 18.84 o -8 12 -10 8.83 3.84 9.22 o -7 12 -10 54.27 58.22 11.54 o -6 12 -10 200.09 198.09 12.48 o -5 12 -10 168.71 162.88 10.68 o -4 12 -10 74.08 78.79 7.16 o -3 12 -10 146.21 125.00 9.22 o -2 12 -10 8.23 10.44 8.25 o 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6.87 o -3 9 -9 0.61 -2.04 8.74 o -2 9 -9 121.43 113.32 6.96 o -1 9 -9 171.81 183.98 8.36 o 0 9 -9 4.15 6.13 4.95 o -9 10 -9 245.74 247.57 11.14 o -8 10 -9 19.89 19.68 8.42 o -7 10 -9 101.43 83.82 7.79 o -6 10 -9 57.80 70.33 6.23 o -5 10 -9 12.23 15.71 4.94 o -4 10 -9 87.73 83.74 6.55 o -3 10 -9 46.97 41.62 5.67 o -2 10 -9 3.27 2.49 5.46 o -1 10 -9 175.27 179.14 8.54 o 0 10 -9 273.04 258.87 12.48 o -10 11 -9 0.01 -4.37 6.31 o -9 11 -9 129.06 118.47 11.88 o -8 11 -9 20.26 24.02 6.72 o -7 11 -9 7.02 5.77 4.95 o -6 11 -9 176.25 166.81 8.15 o -5 11 -9 605.57 598.37 15.16 o -4 11 -9 13.60 11.22 6.79 o -3 11 -9 276.45 267.91 10.30 o -2 11 -9 286.35 279.73 11.48 o -1 11 -9 18.15 11.94 6.84 o 0 11 -9 55.78 63.73 7.60 o -11 12 -9 85.70 80.46 9.67 o -10 12 -9 110.78 106.90 21.33 o -9 12 -9 76.16 78.77 11.37 o -8 12 -9 346.42 350.41 14.56 o -7 12 -9 310.18 310.63 12.91 o -6 12 -9 129.16 127.64 7.82 o -5 12 -9 160.73 154.93 8.28 o -4 12 -9 305.05 312.05 10.85 o -3 12 -9 15.87 26.12 7.35 o -2 12 -9 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2220.21 29.49 o 0 4 3 10529.79 10384.47 124.04 o -4 5 3 805.88 905.78 12.50 o -3 5 3 7899.20 8016.89 96.20 o -2 5 3 4285.04 4226.82 54.61 o -1 5 3 2324.47 2328.94 30.92 o 0 5 3 4757.85 4814.74 63.00 o -5 6 3 5744.20 5822.01 70.49 o -4 6 3 2391.52 2384.66 29.96 o -3 6 3 83.02 107.84 11.32 o -2 6 3 3270.11 3364.17 43.94 o -1 6 3 3160.19 3000.18 42.92 o 0 6 3 89.34 97.70 4.10 o -6 7 3 1663.21 1715.26 20.67 o -5 7 3 45.61 36.91 2.54 o -4 7 3 102.32 94.09 3.74 o -3 7 3 534.29 558.48 9.07 o -2 7 3 891.12 872.10 12.95 o -1 7 3 2203.98 2153.83 31.60 o 0 7 3 2903.21 2893.32 41.68 o -7 8 3 505.69 509.85 8.66 o -6 8 3 824.87 785.74 12.16 o -5 8 3 686.94 719.14 11.25 o -4 8 3 920.47 926.04 13.80 o -3 8 3 1137.96 1133.72 16.35 o -2 8 3 1360.54 1343.33 20.72 o -1 8 3 604.70 621.90 11.05 o 0 8 3 3116.05 3082.27 48.20 o -8 9 3 1086.02 1109.78 17.44 o -7 9 3 982.85 956.11 15.51 o -6 9 3 33.08 31.36 2.95 o -5 9 3 598.98 613.37 10.07 o -4 9 3 678.21 707.29 11.20 o -3 9 3 316.07 337.76 7.36 o -2 9 3 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120.02 116.50 6.24 o -1 12 3 221.50 217.68 7.04 o 0 12 3 48.22 44.49 4.59 o -12 13 3 187.06 192.92 8.23 o -11 13 3 86.89 88.00 5.48 o -10 13 3 776.92 783.53 15.49 o -9 13 3 361.92 383.99 9.39 o -8 13 3 89.47 97.88 5.27 o -7 13 3 607.41 588.37 13.74 o -6 13 3 1298.21 1298.05 25.09 o -5 13 3 227.43 228.07 10.52 o -4 13 3 533.56 512.60 14.01 o -3 13 3 508.03 505.29 12.59 o -2 13 3 3.08 3.61 4.35 o -1 13 3 484.76 499.33 18.19 o 0 13 3 125.41 137.45 10.96 o -13 14 3 68.15 72.84 7.69 o -12 14 3 291.50 293.26 10.09 o -11 14 3 582.59 572.83 14.17 o -10 14 3 48.98 58.05 5.82 o -9 14 3 381.55 391.70 11.05 o -8 14 3 381.55 389.01 9.65 o -7 14 3 39.87 33.63 4.99 o -6 14 3 867.50 886.96 18.73 o -5 14 3 797.27 797.83 17.37 o -4 14 3 5.77 7.70 4.96 o -3 14 3 244.50 257.17 8.98 o -2 14 3 309.39 307.45 11.91 o -1 14 3 3.99 21.08 9.22 o 0 14 3 172.96 171.59 9.62 o -14 15 3 188.05 190.67 18.24 o -13 15 3 602.96 618.81 18.38 o -12 15 3 114.12 108.61 7.05 o -11 15 3 456.98 454.10 12.55 o -10 15 3 202.87 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